/15H2O/15-agua-BF3/water CONF41

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF41_orca
B	1.476616	-0.858472	-2.042329
F	2.525763	-1.604742	-1.471739
F	0.865604	-1.626909	-3.060568
F	0.508567	-0.621610	-1.039352
O	1.929400	0.419209	-2.539661
H	0.332303	-0.335202	1.236418
H	-0.405557	-2.917274	0.832120
O	3.183902	0.527531	1.480755
H	3.394809	-0.308921	1.054191
O	-2.712980	-1.221115	1.880043
H	-2.186858	-0.908156	2.707224
H	3.120889	1.173714	0.735452
H	-2.130277	-1.904172	1.354337
O	0.602788	0.206439	1.986592
H	1.579399	0.336963	1.856238
O	-1.367884	-2.941484	0.653740
H	-1.467016	-2.912895	-0.323448
O	2.933048	2.228559	-0.586909
H	2.126037	2.760572	-0.461188
H	2.682682	1.602598	-1.289288
O	-1.671234	-3.014161	-2.074682
H	-1.501902	-3.939312	-2.277226
H	-0.920157	-2.546299	-2.461604
O	-1.359940	-0.356959	3.855895
H	-1.702427	0.556185	3.987028
H	-0.522357	-0.219289	3.371196
O	-2.036255	0.385768	-1.976502
H	-1.257201	-0.092863	-1.657792
H	-2.473083	-0.221021	-2.584570
O	1.374359	-2.987755	1.181379
H	1.791477	-2.631090	0.389731
H	1.493210	-2.293468	1.838450
O	-0.133395	2.357984	-2.877734
H	-0.903793	1.798403	-2.687870
H	0.608182	1.726253	-2.871132
O	-2.222279	2.266197	3.965557
H	-1.796647	2.489794	3.117282
H	-3.157513	2.200118	3.747445
O	-3.069467	0.864853	0.535952
H	-2.352674	1.465652	0.857810
H	-2.821245	0.674734	-0.391947
O	0.426783	3.555116	-0.528039
H	0.423994	4.508861	-0.657893
H	0.170654	3.163964	-1.399748
O	-1.014824	2.358678	1.451266
H	-0.573210	2.894997	0.757958
H	2.565844	0.330067	-3.255644
H	-0.382964	1.632759	1.644581
H	-2.870295	-0.373995	1.292346

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.443891
B1	F4	1.413926
B1	F3	1.414440
B1	F2	1.408262
O5	H47	0.962101
H6	O14	0.964001
H7	O16	0.979019
O8	H12	0.988433
O8	H9	0.962336
O10	H49	1.042952
O10	H13	1.040421
O10	H11	1.029066
O14	H15	0.993880
O16	H17	0.982619
O18	H19	0.974736
O18	H20	0.973574
O21	H22	0.962082
O21	H23	0.965774
O24	H26	0.977462
O24	H25	0.984035
O27	H28	0.968292
O27	H29	0.963721
O30	H32	0.963277
O30	H31	0.963278
O33	H35	0.974199
O33	H34	0.970923
O36	H37	0.975053
O36	H38	0.962602
O39	H40	0.989113
O39	H41	0.979161
O42	H43	0.962548
O42	H44	0.989181
O45	H46	0.981497
O45	H48	0.981619

Solvation input


CPCM Dielectric	-0.11576420Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.35648878	Eh
Nuclear Repulsion	2117.75242380	Eh
Electronic Energy	-3586.10891257	Eh
One Electron Energy	-6252.56852379	Eh
Two Electron Energy	2666.45961122	Eh
Potential Energy	-2927.44551810	Eh
Kinetic Energy	1459.08902932	Eh
Virial Ratio	2.00635154

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.27683	12.37380	-0.90303
y	11.54736	-11.58282	-0.03547
z	15.97874	-18.09438	-2.11564
μ [Debye]			5.84760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35648878	Eh
Dispersion correction	-0.0238943	Eh
Final Single Point Energy	-1468.21007558	Eh
CPCM Dielectric	-0.1157642	Eh
Nuclear Repulsion	2117.7524238	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF41_orca
B	1.482062	-0.848847	-2.040201
F	2.523811	-1.598785	-1.462336
F	0.874665	-1.624797	-3.053005
F	0.511078	-0.606851	-1.040680
O	1.936540	0.425917	-2.540835
H	0.327477	-0.339758	1.241813
H	-0.405379	-2.920093	0.830103
O	3.181946	0.525306	1.479033
H	3.396126	-0.312446	1.055010
O	-2.714458	-1.219820	1.880801
H	-2.194092	-0.903401	2.710177
H	3.118923	1.170090	0.731995
H	-2.126514	-1.902074	1.360518
O	0.600859	0.205376	1.987757
H	1.577571	0.332894	1.855703
O	-1.369024	-2.940764	0.654980
H	-1.470877	-2.912518	-0.321984
O	2.933131	2.228342	-0.589516
H	2.124579	2.758062	-0.463242
H	2.685098	1.603488	-1.293808
O	-1.671091	-3.015733	-2.073029
H	-1.505766	-3.942215	-2.275620
H	-0.918205	-2.551072	-2.458020
O	-1.359488	-0.357010	3.856068
H	-1.701065	0.556350	3.988965
H	-0.521524	-0.219345	3.372565
O	-2.040391	0.384224	-1.975369
H	-1.260313	-0.092783	-1.658539
H	-2.475006	-0.224166	-2.582733
O	1.373752	-2.989474	1.174345
H	1.796757	-2.633778	0.384783
H	1.491300	-2.296163	1.832201
O	-0.135483	2.359008	-2.878257
H	-0.902632	1.795194	-2.686944
H	0.609838	1.731609	-2.874586
O	-2.221838	2.267017	3.965163
H	-1.796329	2.490806	3.116859
H	-3.157174	2.202876	3.747268
O	-3.070170	0.864155	0.535375
H	-2.353635	1.464878	0.857687
H	-2.822790	0.675531	-0.393093
O	0.426798	3.551617	-0.528181
H	0.427302	4.505321	-0.658283
H	0.169158	3.161597	-1.399944
O	-1.015320	2.356964	1.450854
H	-0.573066	2.893388	0.757922
H	2.570147	0.334124	-3.259915
H	-0.384114	1.630722	1.643920
H	-2.870257	-0.374210	1.290570

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.442986
B1	F4	1.414360
B1	F3	1.413082
B1	F2	1.407685
O5	H47	0.962788
H6	O14	0.963505
H7	O16	0.979646
O8	H12	0.988830
O8	H9	0.963066
O10	H49	1.042930
O10	H13	1.040117
O10	H11	1.028964
O14	H15	0.993814
O16	H17	0.982665
O18	H19	0.974836
O18	H20	0.973648
O21	H22	0.962676
O21	H23	0.964865
O24	H26	0.977195
O24	H25	0.984156
O27	H28	0.967698
O27	H29	0.963286
O30	H32	0.962950
O30	H31	0.963774
O33	H35	0.974241
O33	H34	0.971084
O36	H37	0.975069
O36	H38	0.962521
O39	H40	0.989028
O39	H41	0.979198
O42	H43	0.962537
O42	H44	0.989174
O45	H46	0.981577
O45	H48	0.981388

Solvation input


CPCM Dielectric	-0.11567282Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.35660556	Eh
Nuclear Repulsion	2118.15206666	Eh
Electronic Energy	-3586.50867222	Eh
One Electron Energy	-6253.41352621	Eh
Two Electron Energy	2666.90485399	Eh
Potential Energy	-2927.45214459	Eh
Kinetic Energy	1459.09553903	Eh
Virial Ratio	2.00634713

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.30792	12.40804	-0.89988
y	11.45891	-11.51368	-0.05478
z	15.94108	-18.06794	-2.12686
μ [Debye]			5.87167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35660556	Eh
Dispersion correction	-0.02389707	Eh
Final Single Point Energy	-1468.21017782	Eh
CPCM Dielectric	-0.11567282	Eh
Nuclear Repulsion	2118.15206666	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF41_orca
B	1.493592	-0.830370	-2.034444
F	2.527008	-1.579545	-1.441807
F	0.896719	-1.618453	-3.041130
F	0.515600	-0.579002	-1.042549
O	1.950176	0.439115	-2.541733
H	0.317999	-0.346866	1.249728
H	-0.405801	-2.920327	0.833277
O	3.177559	0.517786	1.474712
H	3.394647	-0.320612	1.051864
O	-2.716326	-1.216855	1.884514
H	-2.188318	-0.903320	2.709890
H	3.114394	1.162921	0.727396
H	-2.133710	-1.898401	1.358613
O	0.596722	0.200218	1.991575
H	1.572727	0.327560	1.854678
O	-1.370464	-2.939584	0.659049
H	-1.471507	-2.915251	-0.318158
O	2.934558	2.226581	-0.593488
H	2.124681	2.754792	-0.467727
H	2.689824	1.604730	-1.302106
O	-1.671971	-3.020550	-2.068026
H	-1.511156	-3.948284	-2.271222
H	-0.917357	-2.558714	-2.450489
O	-1.361679	-0.354122	3.859795
H	-1.703353	0.559655	3.989328
H	-0.523766	-0.218671	3.376206
O	-2.047521	0.381745	-1.973508
H	-1.266558	-0.094157	-1.658901
H	-2.480332	-0.229245	-2.578997
O	1.373665	-2.995208	1.159617
H	1.799175	-2.639525	0.370662
H	1.492049	-2.303387	1.818379
O	-0.139786	2.360716	-2.880114
H	-0.904017	1.793114	-2.687563
H	0.608944	1.737711	-2.881213
O	-2.220808	2.272411	3.964717
H	-1.794897	2.493212	3.115789
H	-3.156049	2.209144	3.746516
O	-3.071352	0.863725	0.535293
H	-2.354152	1.463935	0.856622
H	-2.824714	0.672851	-0.393197
O	0.428164	3.543675	-0.528703
H	0.432778	4.497407	-0.658533
H	0.168249	3.155893	-1.400925
O	-1.015418	2.353210	1.450290
H	-0.571903	2.888430	0.757060
H	2.578320	0.343410	-3.266249
H	-0.385830	1.625984	1.643986
H	-2.875902	-0.370765	1.295355

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.441320
B1	F4	1.415454
B1	F3	1.410939
B1	F2	1.407278
O5	H47	0.963664
H6	O14	0.962977
H7	O16	0.980460
O8	H12	0.989278
O8	H9	0.963763
O10	H49	1.043284
O10	H13	1.039480
O10	H11	1.028758
O14	H15	0.993752
O16	H17	0.982718
O18	H19	0.975050
O18	H20	0.974029
O21	H22	0.963245
O21	H23	0.963853
O24	H26	0.976885
O24	H25	0.984128
O27	H28	0.967142
O27	H29	0.962939
O30	H32	0.962600
O30	H31	0.964375
O33	H35	0.974029
O33	H34	0.971235
O36	H37	0.975106
O36	H38	0.962440
O39	H40	0.988878
O39	H41	0.979468
O42	H43	0.962539
O42	H44	0.989294
O45	H46	0.981699
O45	H48	0.981202

Solvation input


CPCM Dielectric	-0.11582536Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.35668565	Eh
Nuclear Repulsion	2118.72018700	Eh
Electronic Energy	-3587.07687265	Eh
One Electron Energy	-6254.58649110	Eh
Two Electron Energy	2667.50961845	Eh
Potential Energy	-2927.45873442	Eh
Kinetic Energy	1459.10204877	Eh
Virial Ratio	2.00634269

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.40990	12.48792	-0.92198
y	11.26884	-11.36622	-0.09738
z	15.84026	-18.01582	-2.17556
μ [Debye]			6.01101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35668565	Eh
Dispersion correction	-0.02390507	Eh
Final Single Point Energy	-1468.21026649	Eh
CPCM Dielectric	-0.11582536	Eh
Nuclear Repulsion	2118.720187	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF41_orca
B	1.514758	-0.797680	-2.021733
F	2.537850	-1.534572	-1.394045
F	0.942668	-1.608257	-3.021536
F	0.519531	-0.527526	-1.048812
O	1.975243	0.462129	-2.543706
H	0.298995	-0.363156	1.265459
H	-0.404777	-2.921376	0.828424
O	3.168437	0.503599	1.464421
H	3.390737	-0.335211	1.044570
O	-2.720620	-1.211293	1.890209
H	-2.196238	-0.895536	2.716920
H	3.107668	1.148439	0.716491
H	-2.134333	-1.892237	1.369937
O	0.589291	0.190011	1.998189
H	1.564353	0.312680	1.851481
O	-1.372276	-2.936228	0.665412
H	-1.481272	-2.916289	-0.311115
O	2.938570	2.224583	-0.599330
H	2.124862	2.747373	-0.473150
H	2.700754	1.608598	-1.317038
O	-1.672704	-3.027052	-2.059812
H	-1.522028	-3.957038	-2.261882
H	-0.910620	-2.573161	-2.435410
O	-1.366142	-0.349360	3.866629
H	-1.704653	0.565681	3.994662
H	-0.526953	-0.217792	3.384025
O	-2.061709	0.376264	-1.971634
H	-1.277162	-0.095837	-1.660601
H	-2.492959	-0.240473	-2.572484
O	1.373054	-3.006258	1.130418
H	1.800966	-2.650080	0.342394
H	1.496916	-2.318463	1.792179
O	-0.149869	2.362895	-2.884761
H	-0.908377	1.788281	-2.690569
H	0.605001	1.748105	-2.895263
O	-2.217844	2.282121	3.963891
H	-1.791179	2.497357	3.113773
H	-3.153266	2.221937	3.745651
O	-3.075684	0.862279	0.534721
H	-2.357706	1.462125	0.855085
H	-2.830294	0.669576	-0.394262
O	0.430687	3.528404	-0.530319
H	0.443749	4.482375	-0.658383
H	0.166411	3.145669	-1.403900
O	-1.016345	2.345811	1.448526
H	-0.569615	2.878310	0.755021
H	2.593950	0.358762	-3.276077
H	-0.389641	1.616889	1.645112
H	-2.877202	-0.366798	1.296462

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.439313
B1	F4	1.417757
B1	F3	1.408520
B1	F2	1.408446
O5	H47	0.964287
H6	O14	0.962891
H7	O16	0.981248
O8	H12	0.989399
O8	H9	0.963999
O10	H49	1.044139
O10	H13	1.038316
O10	H11	1.028654
O14	H15	0.993638
O16	H17	0.982793
O18	H19	0.975372
O18	H20	0.975243
O21	H22	0.963540
O21	H23	0.963256
O24	H26	0.976962
O24	H25	0.984013
O27	H28	0.967024
O27	H29	0.962996
O30	H32	0.962461
O30	H31	0.964859
O33	H35	0.973605
O33	H34	0.971198
O36	H37	0.975228
O36	H38	0.962427
O39	H40	0.988909
O39	H41	0.979980
O42	H43	0.962617
O42	H44	0.989683
O45	H46	0.981872
O45	H48	0.981189

Solvation input


CPCM Dielectric	-0.11590545Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.35669062	Eh
Nuclear Repulsion	2119.66064719	Eh
Electronic Energy	-3588.01733782	Eh
One Electron Energy	-6256.54873458	Eh
Two Electron Energy	2668.53139676	Eh
Potential Energy	-2927.45925353	Eh
Kinetic Energy	1459.10256291	Eh
Virial Ratio	2.00634234

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.60696	12.64423	-0.96273
y	10.90054	-11.08691	-0.18637
z	15.65780	-17.89815	-2.24035
μ [Debye]			6.21612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35669062	Eh
Dispersion correction	-0.02392005	Eh
Final Single Point Energy	-1468.21029292	Eh
CPCM Dielectric	-0.11590545	Eh
Nuclear Repulsion	2119.66064719	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF41_orca
B	1.509544	-0.807211	-2.024143
F	2.536783	-1.542824	-1.400886
F	0.934417	-1.611765	-3.028174
F	0.515848	-0.542363	-1.049948
O	1.970213	0.455596	-2.542425
H	0.303133	-0.362581	1.262499
H	-0.404181	-2.919811	0.827804
O	3.169320	0.506240	1.465500
H	3.389116	-0.331377	1.043599
O	-2.719862	-1.212771	1.889506
H	-2.197040	-0.896307	2.717113
H	3.109175	1.152097	0.718926
H	-2.132634	-1.893202	1.369222
O	0.590746	0.190167	1.996926
H	1.565891	0.313714	1.851649
O	-1.370658	-2.935639	0.663329
H	-1.478740	-2.913784	-0.313127
O	2.939805	2.226819	-0.596316
H	2.126478	2.749918	-0.470123
H	2.700357	1.609231	-1.311911
O	-1.671919	-3.023788	-2.062113
H	-1.518356	-3.952935	-2.263024
H	-0.910274	-2.568652	-2.438864
O	-1.366561	-0.349526	3.866482
H	-1.705006	0.565367	3.995215
H	-0.527205	-0.217263	3.383830
O	-2.058950	0.376908	-1.973148
H	-1.273704	-0.094646	-1.661437
H	-2.492258	-0.238969	-2.573864
O	1.373956	-3.003775	1.134897
H	1.798612	-2.645691	0.346612
H	1.498936	-2.316550	1.797451
O	-0.148840	2.361942	-2.885160
H	-0.909336	1.790011	-2.692199
H	0.603644	1.744482	-2.892931
O	-2.217571	2.281347	3.964218
H	-1.791274	2.497111	3.114087
H	-3.153137	2.220605	3.746473
O	-3.075125	0.862297	0.535234
H	-2.357014	1.462227	0.855595
H	-2.829365	0.669751	-0.393582
O	0.430411	3.531154	-0.530457
H	0.440410	4.485177	-0.657819
H	0.166641	3.147645	-1.403769
O	-1.015859	2.346751	1.448936
H	-0.569704	2.879372	0.755259
H	2.590917	0.354385	-3.272104
H	-0.388879	1.617699	1.644925
H	-2.877917	-0.367967	1.296336

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.440664
B1	F4	1.416556
B1	F3	1.409311
B1	F2	1.408828
O5	H47	0.963301
H6	O14	0.963138
H7	O16	0.980500
O8	H12	0.989000
O8	H9	0.963282
O10	H49	1.044282
O10	H13	1.038517
O10	H11	1.028798
O14	H15	0.993618
O16	H17	0.982663
O18	H19	0.975222
O18	H20	0.975103
O21	H22	0.962944
O21	H23	0.963947
O24	H26	0.977223
O24	H25	0.983944
O27	H28	0.967542
O27	H29	0.963286
O30	H32	0.962744
O30	H31	0.964339
O33	H35	0.973421
O33	H34	0.970924
O36	H37	0.975195
O36	H38	0.962490
O39	H40	0.989055
O39	H41	0.979883
O42	H43	0.962539
O42	H44	0.989610
O45	H46	0.981798
O45	H48	0.981342

Solvation input


CPCM Dielectric	-0.11580658Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.35672562	Eh
Nuclear Repulsion	2119.35090978	Eh
Electronic Energy	-3587.70763540	Eh
One Electron Energy	-6255.89722721	Eh
Two Electron Energy	2668.18959181	Eh
Potential Energy	-2927.45570832	Eh
Kinetic Energy	1459.09898270	Eh
Virial Ratio	2.00634484

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.56716	12.60460	-0.96256
y	10.99654	-11.16007	-0.16352
z	15.70489	-17.92292	-2.21803
μ [Debye]			6.15982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35672562	Eh
Dispersion correction	-0.0239156	Eh
Final Single Point Energy	-1468.21033725	Eh
CPCM Dielectric	-0.11580658	Eh
Nuclear Repulsion	2119.35090978	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF41_orca
B	1.511135	-0.806284	-2.020347
F	2.537287	-1.531818	-1.378783
F	0.947654	-1.617445	-3.026394
F	0.507542	-0.537675	-1.058736
O	1.975670	0.455352	-2.543454
H	0.298535	-0.373264	1.268339
H	-0.401941	-2.916265	0.823600
O	3.164857	0.503529	1.461522
H	3.386157	-0.332316	1.039141
O	-2.720307	-1.212366	1.892097
H	-2.198894	-0.895219	2.720523
H	3.107451	1.149895	0.715993
H	-2.132290	-1.891419	1.371648
O	0.588799	0.183983	1.998952
H	1.563292	0.306356	1.848706
O	-1.368088	-2.931895	0.662559
H	-1.478843	-2.910270	-0.313440
O	2.944169	2.230253	-0.593430
H	2.128646	2.749691	-0.467021
H	2.707804	1.615391	-1.313017
O	-1.669313	-3.018210	-2.062656
H	-1.521270	-3.947822	-2.262394
H	-0.901547	-2.569132	-2.436687
O	-1.370855	-0.346658	3.871397
H	-1.707406	0.568925	3.998723
H	-0.530363	-0.216317	3.389319
O	-2.063525	0.374598	-1.975079
H	-1.273877	-0.092411	-1.665149
H	-2.499144	-0.242801	-2.573273
O	1.375723	-3.004310	1.125530
H	1.799067	-2.643787	0.338300
H	1.506135	-2.320683	1.791356
O	-0.154201	2.361565	-2.888678
H	-0.912656	1.787479	-2.696226
H	0.599785	1.746453	-2.899652
O	-2.215111	2.286214	3.965037
H	-1.788491	2.498579	3.114184
H	-3.150994	2.226812	3.747896
O	-3.076461	0.861370	0.536659
H	-2.357278	1.461218	0.855561
H	-2.831431	0.667561	-0.392188
O	0.430200	3.527475	-0.531345
H	0.442672	4.481787	-0.656211
H	0.164364	3.146238	-1.405013
O	-1.015451	2.343685	1.449122
H	-0.568350	2.875310	0.755374
H	2.594612	0.351166	-3.272427
H	-0.389780	1.613267	1.645334
H	-2.880640	-0.367183	1.298622

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.442622
B1	F4	1.415643
B1	F3	1.409831
B1	F2	1.411025
O5	H47	0.961949
H6	O14	0.963625
H7	O16	0.979601
O8	H12	0.988381
O8	H9	0.962297
O10	H49	1.045109
O10	H13	1.038145
O10	H11	1.028953
O14	H15	0.993572
O16	H17	0.982501
O18	H19	0.975127
O18	H20	0.975566
O21	H22	0.962284
O21	H23	0.964901
O24	H26	0.977658
O24	H25	0.983753
O27	H28	0.968348
O27	H29	0.963733
O30	H32	0.963160
O30	H31	0.963809
O33	H35	0.973128
O33	H34	0.970498
O36	H37	0.975220
O36	H38	0.962578
O39	H40	0.989313
O39	H41	0.979979
O42	H43	0.962527
O42	H44	0.989599
O45	H46	0.981739
O45	H48	0.981567

Solvation input


CPCM Dielectric	-0.11548243Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.35674224	Eh
Nuclear Repulsion	2119.40630330	Eh
Electronic Energy	-3587.76304554	Eh
One Electron Energy	-6256.01967968	Eh
Two Electron Energy	2668.25663414	Eh
Potential Energy	-2927.44781391	Eh
Kinetic Energy	1459.09107167	Eh
Virial Ratio	2.00635030

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.58219	12.61709	-0.96510
y	10.96064	-11.13497	-0.17433
z	15.66198	-17.88259	-2.22061
μ [Debye]			6.17029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35674224	Eh
Dispersion correction	-0.02391594	Eh
Final Single Point Energy	-1468.21034186	Eh
CPCM Dielectric	-0.11548243	Eh
Nuclear Repulsion	2119.4063033	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF41_orca
B	1.510444	-0.807162	-2.018811
F	2.533672	-1.533587	-1.372958
F	0.952151	-1.619294	-3.026634
F	0.503005	-0.538625	-1.061926
O	1.977598	0.453994	-2.541152
H	0.297017	-0.376704	1.270608
H	-0.400189	-2.914958	0.822743
O	3.162870	0.502012	1.460570
H	3.383933	-0.332632	1.035055
O	-2.720139	-1.211680	1.892566
H	-2.200456	-0.894497	2.721976
H	3.105952	1.151499	0.717375
H	-2.131180	-1.890629	1.373427
O	0.587507	0.181391	2.000273
H	1.561467	0.306435	1.847915
O	-1.366659	-2.930064	0.662128
H	-1.477869	-2.907327	-0.313819
O	2.946115	2.232146	-0.592856
H	2.129929	2.750876	-0.467557
H	2.710692	1.616516	-1.311596
O	-1.667213	-3.015267	-2.063631
H	-1.520949	-3.945466	-2.263106
H	-0.898588	-2.568054	-2.437397
O	-1.373027	-0.345801	3.873390
H	-1.708399	0.570407	3.999964
H	-0.532091	-0.216881	3.392064
O	-2.064566	0.374408	-1.975825
H	-1.274340	-0.091981	-1.667102
H	-2.501226	-0.243291	-2.572608
O	1.378565	-3.004701	1.122039
H	1.799638	-2.640565	0.334895
H	1.510514	-2.323880	1.790270
O	-0.155451	2.361748	-2.890614
H	-0.914570	1.788242	-2.698593
H	0.597998	1.746243	-2.901470
O	-2.213798	2.288422	3.965475
H	-1.787359	2.499254	3.114120
H	-3.149880	2.230195	3.748992
O	-3.077368	0.860717	0.537073
H	-2.358284	1.460518	0.856280
H	-2.832092	0.667132	-0.391698
O	0.429980	3.525935	-0.531602
H	0.441865	4.480417	-0.655199
H	0.164253	3.145645	-1.405484
O	-1.015524	2.341598	1.448942
H	-0.568098	2.873008	0.755220
H	2.595505	0.348633	-3.271460
H	-0.390442	1.610777	1.645164
H	-2.877852	-0.366493	1.298208

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.442771
B1	F4	1.415159
B1	F3	1.409595
B1	F2	1.411317
O5	H47	0.962424
H6	O14	0.963465
H7	O16	0.979842
O8	H12	0.988641
O8	H9	0.962581
O10	H49	1.045216
O10	H13	1.037955
O10	H11	1.028881
O14	H15	0.993704
O16	H17	0.982526
O18	H19	0.975162
O18	H20	0.975198
O21	H22	0.962525
O21	H23	0.964616
O24	H26	0.977481
O24	H25	0.983836
O27	H28	0.968135
O27	H29	0.963522
O30	H32	0.963047
O30	H31	0.964102
O33	H35	0.972959
O33	H34	0.970589
O36	H37	0.975246
O36	H38	0.962551
O39	H40	0.989311
O39	H41	0.979924
O42	H43	0.962524
O42	H44	0.989394
O45	H46	0.981752
O45	H48	0.981494

Solvation input


CPCM Dielectric	-0.11539768Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.35680588	Eh
Nuclear Repulsion	2119.49966501	Eh
Electronic Energy	-3587.85647089	Eh
One Electron Energy	-6256.20345476	Eh
Two Electron Energy	2668.34698388	Eh
Potential Energy	-2927.44824136	Eh
Kinetic Energy	1459.09143548	Eh
Virial Ratio	2.00635010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.57450	12.60776	-0.96675
y	10.97679	-11.14087	-0.16409
z	15.65337	-17.87305	-2.21967
μ [Debye]			6.16797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35680588	Eh
Dispersion correction	-0.02391765	Eh
Final Single Point Energy	-1468.2103622	Eh
CPCM Dielectric	-0.11539768	Eh
Nuclear Repulsion	2119.49966501	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF41_orca
B	1.507730	-0.809813	-2.018840
F	2.529436	-1.540948	-1.377347
F	0.947692	-1.620721	-3.026022
F	0.502517	-0.542046	-1.060154
O	1.975771	0.451166	-2.539105
H	0.296038	-0.376438	1.271135
H	-0.398419	-2.913521	0.822695
O	3.161755	0.503595	1.461244
H	3.383715	-0.332438	1.037383
O	-2.719745	-1.211664	1.892610
H	-2.199963	-0.894429	2.721715
H	3.105800	1.151985	0.716570
H	-2.130501	-1.889533	1.372544
O	0.586646	0.181830	2.000297
H	1.561077	0.305216	1.849062
O	-1.365223	-2.928455	0.661100
H	-1.475814	-2.905706	-0.314996
O	2.946169	2.233258	-0.593405
H	2.130051	2.752090	-0.467831
H	2.710593	1.617209	-1.311049
O	-1.664922	-3.013121	-2.065709
H	-1.517670	-3.943418	-2.265910
H	-0.897846	-2.564761	-2.439772
O	-1.373724	-0.345784	3.873986
H	-1.709687	0.570368	4.000554
H	-0.533028	-0.216472	3.393165
O	-2.063635	0.375111	-1.975807
H	-1.274389	-0.092057	-1.667183
H	-2.499335	-0.241856	-2.573427
O	1.380814	-3.004198	1.124315
H	1.803640	-2.642611	0.336362
H	1.511400	-2.321481	1.790258
O	-0.155283	2.362345	-2.891513
H	-0.914538	1.788616	-2.699365
H	0.598320	1.746949	-2.901955
O	-2.213378	2.288897	3.965945
H	-1.786573	2.500135	3.114866
H	-3.149319	2.231135	3.749052
O	-3.077195	0.860145	0.537125
H	-2.358065	1.459653	0.856522
H	-2.831867	0.666478	-0.391501
O	0.429455	3.526017	-0.531243
H	0.441046	4.480486	-0.655116
H	0.164023	3.145538	-1.404833
O	-1.015767	2.340631	1.449031
H	-0.568496	2.872282	0.755384
H	2.592459	0.345230	-3.271546
H	-0.390536	1.610181	1.645415
H	-2.878185	-0.366409	1.298640

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.442153
B1	F4	1.414649
B1	F3	1.409124
B1	F2	1.410658
O5	H47	0.963326
H6	O14	0.963220
H7	O16	0.980330
O8	H12	0.988979
O8	H9	0.963263
O10	H49	1.045160
O10	H13	1.037875
O10	H11	1.028701
O14	H15	0.993787
O16	H17	0.982604
O18	H19	0.975194
O18	H20	0.974692
O21	H22	0.962921
O21	H23	0.964031
O24	H26	0.977077
O24	H25	0.983984
O27	H28	0.967680
O27	H29	0.963137
O30	H32	0.962619
O30	H31	0.964571
O33	H35	0.973005
O33	H34	0.970852
O36	H37	0.975254
O36	H38	0.962478
O39	H40	0.989228
O39	H41	0.979816
O42	H43	0.962543
O42	H44	0.989130
O45	H46	0.981759
O45	H48	0.981345

Solvation input


CPCM Dielectric	-0.11541715Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.35687076	Eh
Nuclear Repulsion	2119.65402487	Eh
Electronic Energy	-3588.01089563	Eh
One Electron Energy	-6256.51593448	Eh
Two Electron Energy	2668.50503885	Eh
Potential Energy	-2927.45297800	Eh
Kinetic Energy	1459.09610724	Eh
Virial Ratio	2.00634692

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.54447	12.58459	-0.95988
y	11.01217	-11.16616	-0.15399
z	15.65534	-17.87527	-2.21993
μ [Debye]			6.15996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35687076	Eh
Dispersion correction	-0.0239195	Eh
Final Single Point Energy	-1468.21038272	Eh
CPCM Dielectric	-0.11541715	Eh
Nuclear Repulsion	2119.65402487	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF41_orca
B	1.506041	-0.812556	-2.018236
F	2.526902	-1.540798	-1.371248
F	0.950906	-1.626503	-3.025947
F	0.497709	-0.544009	-1.063546
O	1.974294	0.448081	-2.538728
H	0.294459	-0.380348	1.274053
H	-0.395734	-2.910817	0.821331
O	3.159735	0.503098	1.460760
H	3.380512	-0.332592	1.035868
O	-2.719835	-1.211936	1.893639
H	-2.201214	-0.893452	2.722913
H	3.104270	1.152263	0.716820
H	-2.128996	-1.887517	1.372688
O	0.585723	0.179702	2.001604
H	1.559962	0.303316	1.849079
O	-1.362415	-2.925358	0.659628
H	-1.472908	-2.902173	-0.316418
O	2.947158	2.234425	-0.592745
H	2.130733	2.752754	-0.467370
H	2.712434	1.618789	-1.311003
O	-1.662571	-3.009365	-2.068552
H	-1.516188	-3.940012	-2.267390
H	-0.893518	-2.562636	-2.440944
O	-1.375963	-0.344589	3.876351
H	-1.710746	0.572033	4.002712
H	-0.534647	-0.216345	3.396449
O	-2.065239	0.375937	-1.977415
H	-1.274616	-0.089608	-1.669521
H	-2.501113	-0.242626	-2.573340
O	1.383786	-3.004156	1.121694
H	1.805147	-2.639544	0.334356
H	1.516940	-2.324549	1.790525
O	-0.156587	2.363048	-2.893637
H	-0.915804	1.789288	-2.701679
H	0.596811	1.747678	-2.904598
O	-2.211719	2.291405	3.966686
H	-1.785416	2.501323	3.115025
H	-3.147854	2.234066	3.750522
O	-3.076646	0.859331	0.537407
H	-2.357092	1.458778	0.856206
H	-2.832059	0.665422	-0.391334
O	0.429478	3.524603	-0.531254
H	0.440653	4.479199	-0.654063
H	0.163209	3.145085	-1.404836
O	-1.015414	2.338678	1.449381
H	-0.567970	2.869891	0.755553
H	2.591535	0.341231	-3.270176
H	-0.390936	1.607453	1.645631
H	-2.882158	-0.366681	1.300066

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.442005
B1	F4	1.414314
B1	F3	1.409314
B1	F2	1.411059
O5	H47	0.963026
H6	O14	0.963235
H7	O16	0.980220
O8	H12	0.988908
O8	H9	0.963148
O10	H49	1.045530
O10	H13	1.037733
O10	H11	1.028638
O14	H15	0.993824
O16	H17	0.982554
O18	H19	0.975158
O18	H20	0.974678
O21	H22	0.962844
O21	H23	0.964202
O24	H26	0.977018
O24	H25	0.983993
O27	H28	0.967789
O27	H29	0.963189
O30	H32	0.962772
O30	H31	0.964566
O33	H35	0.972836
O33	H34	0.970803
O36	H37	0.975257
O36	H38	0.962478
O39	H40	0.989307
O39	H41	0.979787
O42	H43	0.962528
O42	H44	0.988979
O45	H46	0.981728
O45	H48	0.981416

Solvation input


CPCM Dielectric	-0.11525819Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.35693888	Eh
Nuclear Repulsion	2119.72003701	Eh
Electronic Energy	-3588.07697589	Eh
One Electron Energy	-6256.64843840	Eh
Two Electron Energy	2668.57146251	Eh
Potential Energy	-2927.45225487	Eh
Kinetic Energy	1459.09531599	Eh
Virial Ratio	2.00634751

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.53139	12.57238	-0.95901
y	11.03669	-11.18326	-0.14657
z	15.65289	-17.86534	-2.21245
μ [Debye]			6.14048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35693888	Eh
Dispersion correction	-0.02391996	Eh
Final Single Point Energy	-1468.21040216	Eh
CPCM Dielectric	-0.11525819	Eh
Nuclear Repulsion	2119.72003701	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF41_orca
B	1.506041	-0.812556	-2.018236
F	2.526902	-1.540798	-1.371248
F	0.950906	-1.626503	-3.025947
F	0.497709	-0.544009	-1.063546
O	1.974294	0.448081	-2.538728
H	0.294459	-0.380348	1.274053
H	-0.395734	-2.910817	0.821331
O	3.159735	0.503098	1.460760
H	3.380512	-0.332592	1.035868
O	-2.719835	-1.211936	1.893639
H	-2.201214	-0.893452	2.722913
H	3.104270	1.152263	0.716820
H	-2.128996	-1.887517	1.372688
O	0.585723	0.179702	2.001604
H	1.559962	0.303316	1.849079
O	-1.362415	-2.925358	0.659628
H	-1.472908	-2.902173	-0.316418
O	2.947158	2.234425	-0.592745
H	2.130733	2.752754	-0.467370
H	2.712434	1.618789	-1.311003
O	-1.662571	-3.009365	-2.068552
H	-1.516188	-3.940012	-2.267390
H	-0.893518	-2.562636	-2.440944
O	-1.375963	-0.344589	3.876351
H	-1.710746	0.572033	4.002712
H	-0.534647	-0.216345	3.396449
O	-2.065239	0.375937	-1.977415
H	-1.274616	-0.089608	-1.669521
H	-2.501113	-0.242626	-2.573340
O	1.383786	-3.004156	1.121694
H	1.805147	-2.639544	0.334356
H	1.516940	-2.324549	1.790525
O	-0.156587	2.363048	-2.893637
H	-0.915804	1.789288	-2.701679
H	0.596811	1.747678	-2.904598
O	-2.211719	2.291405	3.966686
H	-1.785416	2.501323	3.115025
H	-3.147854	2.234066	3.750522
O	-3.076646	0.859331	0.537407
H	-2.357092	1.458778	0.856206
H	-2.832059	0.665422	-0.391334
O	0.429478	3.524603	-0.531254
H	0.440653	4.479199	-0.654063
H	0.163209	3.145085	-1.404836
O	-1.015414	2.338678	1.449381
H	-0.567970	2.869891	0.755553
H	2.591535	0.341231	-3.270176
H	-0.390936	1.607453	1.645631
H	-2.882158	-0.366681	1.300066

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.442005
B1	F4	1.414314
B1	F3	1.409314
B1	F2	1.411059
O5	H47	0.963026
H6	O14	0.963235
H7	O16	0.980220
O8	H12	0.988908
O8	H9	0.963148
O10	H49	1.045530
O10	H13	1.037733
O10	H11	1.028638
O14	H15	0.993824
O16	H17	0.982554
O18	H19	0.975158
O18	H20	0.974678
O21	H22	0.962844
O21	H23	0.964202
O24	H26	0.977018
O24	H25	0.983993
O27	H28	0.967789
O27	H29	0.963189
O30	H32	0.962772
O30	H31	0.964566
O33	H35	0.972836
O33	H34	0.970803
O36	H37	0.975257
O36	H38	0.962478
O39	H40	0.989307
O39	H41	0.979787
O42	H43	0.962528
O42	H44	0.988979
O45	H46	0.981728
O45	H48	0.981416

Solvation input


CPCM Dielectric	-0.11525841Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.35690532	Eh
Nuclear Repulsion	2119.72003701	Eh
Electronic Energy	-3588.07694233	Eh
One Electron Energy	-6256.64736053	Eh
Two Electron Energy	2668.57041820	Eh
Potential Energy	-2927.45142442	Eh
Kinetic Energy	1459.09451910	Eh
Virial Ratio	2.00634804

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.53139	12.57295	-0.95844
y	11.03669	-11.18164	-0.14496
z	15.65289	-17.86474	-2.21184
μ [Debye]			6.13825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35690532	Eh
Dispersion correction	-0.02391996	Eh
Final Single Point Energy	-1468.21036861	Eh
CPCM Dielectric	-0.11525841	Eh
Nuclear Repulsion	2119.72003701	Eh

Report data

This HTML file

Title:	/15H2O/15-agua-BF3/water CONF41_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496689
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30BF3O15
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances