/15H2O/14H2OBF3OH/water CONF160

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF160_orca
B	1.347261	1.432981	-0.424049
F	1.827031	0.767090	-1.578555
F	2.446877	1.760840	0.390853
F	0.764186	2.658131	-0.854485
O	0.400790	0.583655	0.242416
H	-0.449626	-2.215579	-0.816356
H	0.885851	-0.658369	1.396958
O	-0.415662	-0.655589	-3.382652
H	-0.723125	-0.980269	-2.505310
O	-0.084096	4.198443	1.736581
H	0.107822	4.102200	0.795346
H	0.396767	-0.179922	-3.169853
H	0.737534	3.931683	2.164878
O	-1.073197	-1.446351	-0.872302
H	-0.594773	-0.697936	-0.455602
O	1.097809	-1.323318	2.089860
H	0.887553	-2.170946	1.682181
O	-3.294593	1.427117	0.082869
H	-3.444514	0.456082	0.158421
H	-2.771139	1.542042	-0.733694
O	-3.273611	-1.823121	2.943286
H	-4.012770	-1.348319	3.338849
H	-2.474983	-1.306272	3.211481
O	0.727349	-3.444141	-0.984366
H	0.682455	-3.495577	-1.959108
H	1.552682	-2.937513	-0.830653
O	3.053368	-1.891685	-0.920387
H	2.661559	-1.082872	-1.268658
H	3.378446	-1.627714	-0.035797
O	-3.563070	-1.271668	0.267541
H	-3.455620	-1.477566	1.220307
H	-2.687567	-1.451256	-0.129712
O	0.722931	-3.195810	-3.799726
H	1.667940	-3.011535	-3.869430
H	0.312399	-2.305769	-3.776066
O	-1.120536	-0.362078	3.651456
H	-1.251007	0.447378	3.119096
H	-0.363249	-0.795553	3.222672
O	3.812296	-0.999250	1.605087
H	3.833304	-0.059116	1.392136
H	2.896547	-1.145341	1.918312
O	-1.779527	1.966067	-2.221266
H	-1.499054	1.147780	-2.650216
H	-0.976032	2.294327	-1.799830
O	-1.362685	1.728161	1.872466
H	-1.038719	2.651558	1.897507
H	-0.219142	1.061724	0.852833
H	-2.131576	1.697653	1.242891

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.407378
B1	F4	1.423462
B1	F2	1.416501
B1	O5	1.435736
O5	H47	0.992711
H6	O14	0.991808
H7	O16	0.983462
O8	H9	0.984723
O8	H12	0.965186
O10	H11	0.965411
O10	H13	0.964197
O14	H15	0.981149
O16	H17	0.963786
O18	H19	0.985441
O18	H20	0.976723
O21	H23	0.988366
O21	H22	0.963464
O24	H25	0.977130
O24	H26	0.980548
O27	H28	0.963839
O27	H29	0.978701
O30	H31	0.980664
O30	H32	0.978043
O33	H34	0.965328
O33	H35	0.980443
O36	H37	0.977573
O36	H38	0.972234
O39	H40	0.964179
O39	H41	0.978800
O42	H44	0.964866
O42	H43	0.965534
O45	H48	0.994228
O45	H46	0.978899

Solvation input


CPCM Dielectric	-0.15072147Eh
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	-1467.89743371	Eh
Nuclear Repulsion	2080.19326876	Eh
Electronic Energy	-3548.09070247	Eh
One Electron Energy	-6199.50405609	Eh
Two Electron Energy	2651.41335362	Eh
Potential Energy	-2926.62272647	Eh
Kinetic Energy	1458.72529277	Eh
Virial Ratio	2.00628778

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.63069	15.65469	2.02400
y	-15.01774	16.42340	1.40566
z	5.83328	-5.49627	0.33701
μ [Debye]			6.32190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89743371	Eh
Dispersion correction	-0.0235256	Eh
Final Single Point Energy	-1467.75122928	Eh
CPCM Dielectric	-0.15072147	Eh
Nuclear Repulsion	2080.19326876	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF160_orca
B	1.351704	1.433688	-0.423673
F	1.832376	0.765930	-1.576793
F	2.450809	1.763855	0.390234
F	0.768299	2.657870	-0.857175
O	0.404918	0.585389	0.243507
H	-0.444655	-2.218538	-0.817734
H	0.887439	-0.662865	1.395326
O	-0.420107	-0.661131	-3.384511
H	-0.745640	-0.948888	-2.498908
O	-0.088023	4.200404	1.731840
H	0.112719	4.092515	0.795327
H	0.389289	-0.180441	-3.175566
H	0.730918	3.942655	2.168990
O	-1.069175	-1.452536	-0.871115
H	-0.589003	-0.703267	-0.458947
O	1.095740	-1.324665	2.091978
H	0.886299	-2.172988	1.685880
O	-3.298472	1.430066	0.087424
H	-3.442294	0.456812	0.148528
H	-2.790250	1.560820	-0.737061
O	-3.273578	-1.822134	2.944093
H	-4.014300	-1.353681	3.340805
H	-2.479833	-1.301642	3.214979
O	0.738351	-3.447413	-0.985959
H	0.686247	-3.498230	-1.960721
H	1.559679	-2.935219	-0.839108
O	3.052744	-1.894799	-0.921866
H	2.662787	-1.086225	-1.273244
H	3.375933	-1.630291	-0.036827
O	-3.561918	-1.271940	0.268984
H	-3.453991	-1.477384	1.222011
H	-2.685608	-1.449023	-0.127526
O	0.727994	-3.198625	-3.800204
H	1.670159	-3.012547	-3.867879
H	0.317173	-2.312316	-3.761838
O	-1.120024	-0.364108	3.651404
H	-1.252051	0.443705	3.117725
H	-0.361173	-0.795532	3.222890
O	3.809861	-1.001460	1.606069
H	3.830816	-0.062523	1.392754
H	2.894212	-1.146151	1.917629
O	-1.780495	1.964641	-2.220878
H	-1.496261	1.147501	-2.649536
H	-0.977384	2.296485	-1.801214
O	-1.363247	1.729251	1.874352
H	-1.039591	2.652072	1.898653
H	-0.217763	1.061124	0.851447
H	-2.130696	1.696299	1.243690

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.406942
B1	F4	1.423695
B1	F2	1.416556
B1	O5	1.435669
O5	H47	0.991790
H6	O14	0.989765
H7	O16	0.983205
O8	H9	0.986442
O8	H12	0.964284
O10	H11	0.963843
O10	H13	0.963431
O14	H15	0.980740
O16	H17	0.963552
O18	H19	0.985719
O18	H20	0.977324
O21	H23	0.987078
O21	H22	0.962028
O24	H25	0.977475
O24	H26	0.979024
O27	H28	0.964015
O27	H29	0.978626
O30	H31	0.980875
O30	H32	0.978007
O33	H34	0.962746
O33	H35	0.977645
O36	H37	0.977142
O36	H38	0.972423
O39	H40	0.963091
O39	H41	0.977966
O42	H44	0.965000
O42	H43	0.965533
O45	H48	0.993880
O45	H46	0.978234

Solvation input


CPCM Dielectric	-0.15072508Eh
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	-1467.89728806	Eh
Nuclear Repulsion	2079.41348720	Eh
Electronic Energy	-3547.31077526	Eh
One Electron Energy	-6197.90158317	Eh
Two Electron Energy	2650.59080791	Eh
Potential Energy	-2926.64453723	Eh
Kinetic Energy	1458.74724917	Eh
Virial Ratio	2.00627253

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.69722	15.68527	1.98805
y	-14.98568	16.43643	1.45075
z	5.82882	-5.50172	0.32709
μ [Debye]			6.31063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89728806	Eh
Dispersion correction	-0.0235032	Eh
Final Single Point Energy	-1467.75132092	Eh
CPCM Dielectric	-0.15072508	Eh
Nuclear Repulsion	2079.4134872	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF160_orca
B	1.356247	1.434677	-0.423424
F	1.836708	0.765154	-1.575655
F	2.455255	1.765775	0.389593
F	0.772818	2.658466	-0.858809
O	0.409057	0.587784	0.244601
H	-0.443094	-2.216785	-0.818724
H	0.887756	-0.665861	1.395736
O	-0.433749	-0.652201	-3.383270
H	-0.739931	-0.963565	-2.499885
O	-0.092343	4.202059	1.726913
H	0.116521	4.083939	0.793950
H	0.381738	-0.180362	-3.179993
H	0.724412	3.952942	2.172558
O	-1.067492	-1.452101	-0.870594
H	-0.586978	-0.704133	-0.457827
O	1.093627	-1.326379	2.094095
H	0.884070	-2.174762	1.688382
O	-3.302623	1.434729	0.087248
H	-3.442030	0.460891	0.149368
H	-2.792814	1.566181	-0.735848
O	-3.274939	-1.821710	2.944271
H	-4.015173	-1.356198	3.343700
H	-2.482369	-1.300523	3.214813
O	0.746921	-3.447854	-0.987317
H	0.693675	-3.503718	-1.961838
H	1.568331	-2.935440	-0.844913
O	3.052431	-1.897309	-0.924075
H	2.664144	-1.088595	-1.277197
H	3.373848	-1.633341	-0.038350
O	-3.560919	-1.270028	0.269449
H	-3.454492	-1.476305	1.222718
H	-2.684255	-1.447850	-0.125410
O	0.728018	-3.195307	-3.797904
H	1.669236	-3.011107	-3.866945
H	0.318479	-2.310155	-3.753083
O	-1.119953	-0.365659	3.651279
H	-1.251850	0.441823	3.117538
H	-0.360425	-0.796163	3.222494
O	3.807514	-1.004070	1.606244
H	3.827771	-0.065532	1.393383
H	2.892416	-1.148506	1.918108
O	-1.782436	1.965253	-2.222224
H	-1.497144	1.148690	-2.651260
H	-0.979153	2.297311	-1.802901
O	-1.366034	1.730171	1.875050
H	-1.041845	2.652391	1.898843
H	-0.215090	1.061569	0.851219
H	-2.132936	1.696237	1.244136

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.406571
B1	F4	1.423941
B1	F2	1.416595
B1	O5	1.435498
O5	H47	0.990968
H6	O14	0.988587
H7	O16	0.983042
O8	H9	0.985426
O8	H12	0.963832
O10	H11	0.963326
O10	H13	0.963196
O14	H15	0.980167
O16	H17	0.963468
O18	H19	0.985725
O18	H20	0.977073
O21	H23	0.986406
O21	H22	0.961349
O24	H25	0.977572
O24	H26	0.978551
O27	H28	0.964096
O27	H29	0.978518
O30	H31	0.981121
O30	H32	0.977790
O33	H34	0.961555
O33	H35	0.976333
O36	H37	0.976885
O36	H38	0.972663
O39	H40	0.962587
O39	H41	0.977510
O42	H44	0.965069
O42	H43	0.965525
O45	H48	0.993651
O45	H46	0.977831

Solvation input


CPCM Dielectric	-0.15100817Eh
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	-1467.89724232	Eh
Nuclear Repulsion	2078.86220310	Eh
Electronic Energy	-3546.75944542	Eh
One Electron Energy	-6196.78830805	Eh
Two Electron Energy	2650.02886262	Eh
Potential Energy	-2926.66015209	Eh
Kinetic Energy	1458.76290977	Eh
Virial Ratio	2.00626170

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.71509	15.73292	2.01783
y	-15.02616	16.42498	1.39882
z	5.83449	-5.50635	0.32813
μ [Debye]			6.29627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89724232	Eh
Dispersion correction	-0.02348712	Eh
Final Single Point Energy	-1467.75140237	Eh
CPCM Dielectric	-0.15100817	Eh
Nuclear Repulsion	2078.8622031	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF160_orca
B	1.361120	1.435438	-0.423014
F	1.840388	0.764311	-1.574779
F	2.460396	1.766009	0.389398
F	0.778376	2.659565	-0.859183
O	0.413157	0.590198	0.245576
H	-0.438035	-2.214734	-0.817978
H	0.887221	-0.667796	1.398065
O	-0.442909	-0.650949	-3.383332
H	-0.745063	-0.961557	-2.498069
O	-0.097710	4.203997	1.719623
H	0.121417	4.072485	0.790263
H	0.372903	-0.177733	-3.184585
H	0.716184	3.965985	2.177231
O	-1.064390	-1.452328	-0.869623
H	-0.586156	-0.703718	-0.456311
O	1.090802	-1.328761	2.096459
H	0.880195	-2.176644	1.690074
O	-3.305473	1.438836	0.085804
H	-3.443514	0.465437	0.152347
H	-2.790206	1.566114	-0.733961
O	-3.276985	-1.821912	2.943930
H	-4.016470	-1.358314	3.347291
H	-2.483575	-1.301839	3.213877
O	0.757422	-3.450398	-0.987232
H	0.699744	-3.507685	-1.961296
H	1.578545	-2.934901	-0.849741
O	3.054075	-1.899073	-0.927261
H	2.666896	-1.090028	-1.280796
H	3.372630	-1.636734	-0.040161
O	-3.559436	-1.267438	0.269631
H	-3.454819	-1.473849	1.223199
H	-2.682842	-1.447615	-0.123702
O	0.730722	-3.196651	-3.794878
H	1.671013	-3.007997	-3.867081
H	0.315461	-2.314828	-3.753089
O	-1.119860	-0.366833	3.651579
H	-1.251724	0.440946	3.118456
H	-0.360851	-0.797296	3.221303
O	3.805145	-1.007742	1.606188
H	3.824090	-0.068930	1.393880
H	2.890688	-1.153112	1.919331
O	-1.784885	1.968615	-2.223785
H	-1.500598	1.151014	-2.651894
H	-0.981075	2.299301	-1.804586
O	-1.369463	1.730928	1.875991
H	-1.044306	2.652655	1.899376
H	-0.211743	1.062699	0.851183
H	-2.135579	1.697380	1.244541

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.406307
B1	F4	1.424191
B1	F2	1.416570
B1	O5	1.435297
O5	H47	0.990211
H6	O14	0.988054
H7	O16	0.982891
O8	H9	0.985629
O8	H12	0.963838
O10	H11	0.963858
O10	H13	0.963576
O14	H15	0.979771
O16	H17	0.963540
O18	H19	0.985388
O18	H20	0.976583
O21	H23	0.986330
O21	H22	0.961489
O24	H25	0.977450
O24	H26	0.979226
O27	H28	0.964079
O27	H29	0.978389
O30	H31	0.981245
O30	H32	0.977544
O33	H34	0.961744
O33	H35	0.975602
O36	H37	0.976788
O36	H38	0.972898
O39	H40	0.962705
O39	H41	0.977457
O42	H44	0.964983
O42	H43	0.965696
O45	H48	0.993372
O45	H46	0.977678

Solvation input


CPCM Dielectric	-0.15118981Eh
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	-1467.89713882	Eh
Nuclear Repulsion	2078.07544218	Eh
Electronic Energy	-3545.97258101	Eh
One Electron Energy	-6195.20615303	Eh
Two Electron Energy	2649.23357202	Eh
Potential Energy	-2926.66174814	Eh
Kinetic Energy	1458.76460932	Eh
Virial Ratio	2.00626045

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.75824	15.77604	2.01780
y	-15.03570	16.42179	1.38609
z	5.84267	-5.50676	0.33592
μ [Debye]			6.28066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89713882	Eh
Dispersion correction	-0.02346704	Eh
Final Single Point Energy	-1467.75144776	Eh
CPCM Dielectric	-0.15118981	Eh
Nuclear Repulsion	2078.07544218	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF160_orca
B	1.372641	1.437040	-0.421712
F	1.846568	0.762697	-1.573535
F	2.474211	1.764021	0.388518
F	0.793448	2.663366	-0.858063
O	0.422224	0.596289	0.248467
H	-0.425016	-2.212024	-0.813242
H	0.885680	-0.671515	1.404821
O	-0.470482	-0.644638	-3.382632
H	-0.756065	-0.958790	-2.492528
O	-0.110478	4.208180	1.700064
H	0.130074	4.044060	0.779454
H	0.349400	-0.171691	-3.198665
H	0.696757	3.997177	2.184320
O	-1.054867	-1.453647	-0.865141
H	-0.580836	-0.702469	-0.452810
O	1.082288	-1.335491	2.101759
H	0.867701	-2.181229	1.692519
O	-3.307931	1.444193	0.085298
H	-3.447109	0.471363	0.147717
H	-2.795282	1.573118	-0.735917
O	-3.281398	-1.823097	2.944363
H	-4.020683	-1.364259	3.354935
H	-2.486880	-1.305231	3.215674
O	0.783387	-3.455190	-0.985536
H	0.715134	-3.512360	-1.958709
H	1.604123	-2.932669	-0.857757
O	3.061158	-1.901841	-0.934801
H	2.676691	-1.091629	-1.288548
H	3.373618	-1.643108	-0.044677
O	-3.557066	-1.262694	0.272267
H	-3.454827	-1.468024	1.226270
H	-2.680481	-1.444853	-0.118924
O	0.733520	-3.199080	-3.791713
H	1.672880	-3.002633	-3.868591
H	0.308870	-2.322098	-3.754966
O	-1.119864	-0.369745	3.653018
H	-1.253745	0.438696	3.121578
H	-0.362388	-0.799838	3.218748
O	3.799003	-1.018942	1.606874
H	3.814967	-0.079407	1.395191
H	2.885514	-1.166920	1.921853
O	-1.787714	1.974955	-2.226060
H	-1.506151	1.155249	-2.652803
H	-0.982390	2.304330	-1.809421
O	-1.375167	1.733076	1.881248
H	-1.049832	2.654602	1.901661
H	-0.203829	1.067873	0.850969
H	-2.138451	1.699356	1.247463

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.406003
B1	F4	1.424690
B1	F2	1.416348
B1	O5	1.435024
O5	H47	0.988606
H6	O14	0.987189
H7	O16	0.982467
O8	H9	0.986172
O8	H12	0.964225
O10	H11	0.965569
O10	H13	0.964704
O14	H15	0.979281
O16	H17	0.963742
O18	H19	0.984716
O18	H20	0.976640
O21	H23	0.986435
O21	H22	0.962104
O24	H25	0.977237
O24	H26	0.981307
O27	H28	0.964052
O27	H29	0.978210
O30	H31	0.981191
O30	H32	0.977043
O33	H34	0.962756
O33	H35	0.975077
O36	H37	0.976693
O36	H38	0.973314
O39	H40	0.963219
O39	H41	0.977533
O42	H44	0.964688
O42	H43	0.966077
O45	H48	0.992685
O45	H46	0.977481

Solvation input


CPCM Dielectric	-0.15140746Eh
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	-1467.89686196	Eh
Nuclear Repulsion	2076.25912998	Eh
Electronic Energy	-3544.15599194	Eh
One Electron Energy	-6191.58576389	Eh
Two Electron Energy	2647.42977195	Eh
Potential Energy	-2926.64932310	Eh
Kinetic Energy	1458.75246114	Eh
Virial Ratio	2.00626864

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.86888	15.88032	2.01144
y	-15.04379	16.41034	1.36656
z	5.83731	-5.50965	0.32767
μ [Debye]			6.23685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89686196	Eh
Dispersion correction	-0.02341592	Eh
Final Single Point Energy	-1467.75147086	Eh
CPCM Dielectric	-0.15140746	Eh
Nuclear Repulsion	2076.25912998	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF160_orca
B	1.371138	1.436813	-0.421909
F	1.844132	0.763150	-1.574429
F	2.473531	1.762945	0.387943
F	0.792380	2.663615	-0.857152
O	0.420873	0.595893	0.248603
H	-0.425532	-2.212298	-0.812629
H	0.884885	-0.670835	1.404580
O	-0.468815	-0.646085	-3.383191
H	-0.756820	-0.957264	-2.492975
O	-0.108005	4.206576	1.703224
H	0.123804	4.052019	0.780506
H	0.349420	-0.170996	-3.198249
H	0.701432	3.988750	2.177417
O	-1.054656	-1.452969	-0.864863
H	-0.580096	-0.701799	-0.452578
O	1.082258	-1.335185	2.100911
H	0.867288	-2.180781	1.691662
O	-3.306370	1.442560	0.084271
H	-3.445566	0.469732	0.148992
H	-2.791827	1.570025	-0.736000
O	-3.281053	-1.823470	2.944835
H	-4.020518	-1.363024	3.353071
H	-2.486566	-1.305297	3.216040
O	0.780748	-3.453124	-0.984771
H	0.714369	-3.509811	-1.957997
H	1.602177	-2.932630	-0.854857
O	3.063005	-1.900609	-0.933818
H	2.677989	-1.090216	-1.286519
H	3.375941	-1.642014	-0.043730
O	-3.557416	-1.263444	0.272063
H	-3.455749	-1.469315	1.225995
H	-2.680600	-1.445120	-0.118901
O	0.731807	-3.199151	-3.793520
H	1.671430	-3.003506	-3.868933
H	0.308845	-2.321033	-3.757214
O	-1.120741	-0.369364	3.653057
H	-1.254142	0.439330	3.121748
H	-0.362882	-0.799617	3.219839
O	3.799352	-1.019271	1.607311
H	3.816003	-0.079766	1.395614
H	2.885488	-1.166928	1.921466
O	-1.786668	1.973999	-2.225977
H	-1.504949	1.154500	-2.652918
H	-0.981674	2.304004	-1.809203
O	-1.374519	1.733055	1.881354
H	-1.049979	2.655033	1.901188
H	-0.204380	1.068600	0.851601
H	-2.137850	1.698845	1.247344

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.406234
B1	F4	1.424584
B1	F2	1.416279
B1	O5	1.435178
O5	H47	0.988939
H6	O14	0.987475
H7	O16	0.982443
O8	H9	0.986034
O8	H12	0.964065
O10	H11	0.963863
O10	H13	0.963066
O14	H15	0.979511
O16	H17	0.963706
O18	H19	0.984865
O18	H20	0.976651
O21	H23	0.986542
O21	H22	0.962016
O24	H25	0.977133
O24	H26	0.981090
O27	H28	0.964039
O27	H29	0.978293
O30	H31	0.981175
O30	H32	0.977070
O33	H34	0.962733
O33	H35	0.975349
O36	H37	0.976766
O36	H38	0.973214
O39	H40	0.963204
O39	H41	0.977570
O42	H44	0.964686
O42	H43	0.966035
O45	H48	0.992881
O45	H46	0.977631

Solvation input


CPCM Dielectric	-0.15132385Eh
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	-1467.89687586	Eh
Nuclear Repulsion	2076.47897952	Eh
Electronic Energy	-3544.37585538	Eh
One Electron Energy	-6192.02140669	Eh
Two Electron Energy	2647.64555131	Eh
Potential Energy	-2926.65377049	Eh
Kinetic Energy	1458.75689463	Eh
Virial Ratio	2.00626560

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.85848	15.86707	2.00859
y	-15.03629	16.41128	1.37500
z	5.83554	-5.50981	0.32573
μ [Debye]			6.24226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89687586	Eh
Dispersion correction	-0.02342167	Eh
Final Single Point Energy	-1467.75148083	Eh
CPCM Dielectric	-0.15132385	Eh
Nuclear Repulsion	2076.47897952	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF160_orca
B	1.371138	1.436813	-0.421909
F	1.844132	0.763150	-1.574429
F	2.473531	1.762945	0.387943
F	0.792380	2.663615	-0.857152
O	0.420873	0.595893	0.248603
H	-0.425532	-2.212298	-0.812629
H	0.884885	-0.670835	1.404580
O	-0.468815	-0.646085	-3.383191
H	-0.756820	-0.957264	-2.492975
O	-0.108005	4.206576	1.703224
H	0.123804	4.052019	0.780506
H	0.349420	-0.170996	-3.198249
H	0.701432	3.988750	2.177417
O	-1.054656	-1.452969	-0.864863
H	-0.580096	-0.701799	-0.452578
O	1.082258	-1.335185	2.100911
H	0.867288	-2.180781	1.691662
O	-3.306370	1.442560	0.084271
H	-3.445566	0.469732	0.148992
H	-2.791827	1.570025	-0.736000
O	-3.281053	-1.823470	2.944835
H	-4.020518	-1.363024	3.353071
H	-2.486566	-1.305297	3.216040
O	0.780748	-3.453124	-0.984771
H	0.714369	-3.509811	-1.957997
H	1.602177	-2.932630	-0.854857
O	3.063005	-1.900609	-0.933818
H	2.677989	-1.090216	-1.286519
H	3.375941	-1.642014	-0.043730
O	-3.557416	-1.263444	0.272063
H	-3.455749	-1.469315	1.225995
H	-2.680600	-1.445120	-0.118901
O	0.731807	-3.199151	-3.793520
H	1.671430	-3.003506	-3.868933
H	0.308845	-2.321033	-3.757214
O	-1.120741	-0.369364	3.653057
H	-1.254142	0.439330	3.121748
H	-0.362882	-0.799617	3.219839
O	3.799352	-1.019271	1.607311
H	3.816003	-0.079766	1.395614
H	2.885488	-1.166928	1.921466
O	-1.786668	1.973999	-2.225977
H	-1.504949	1.154500	-2.652918
H	-0.981674	2.304004	-1.809203
O	-1.374519	1.733055	1.881354
H	-1.049979	2.655033	1.901188
H	-0.204380	1.068600	0.851601
H	-2.137850	1.698845	1.247344

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.406234
B1	F4	1.424584
B1	F2	1.416279
B1	O5	1.435178
O5	H47	0.988939
H6	O14	0.987475
H7	O16	0.982443
O8	H9	0.986034
O8	H12	0.964065
O10	H11	0.963863
O10	H13	0.963066
O14	H15	0.979511
O16	H17	0.963706
O18	H19	0.984865
O18	H20	0.976651
O21	H23	0.986542
O21	H22	0.962016
O24	H25	0.977133
O24	H26	0.981090
O27	H28	0.964039
O27	H29	0.978293
O30	H31	0.981175
O30	H32	0.977070
O33	H34	0.962733
O33	H35	0.975349
O36	H37	0.976766
O36	H38	0.973214
O39	H40	0.963204
O39	H41	0.977570
O42	H44	0.964686
O42	H43	0.966035
O45	H48	0.992881
O45	H46	0.977631

Solvation input


CPCM Dielectric	-0.15132401Eh
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	-1467.89686221	Eh
Nuclear Repulsion	2076.47897952	Eh
Electronic Energy	-3544.37584174	Eh
One Electron Energy	-6192.02064739	Eh
Two Electron Energy	2647.64480566	Eh
Potential Energy	-2926.65293506	Eh
Kinetic Energy	1458.75607285	Eh
Virial Ratio	2.00626615

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.85848	15.86715	2.00867
y	-15.03629	16.41137	1.37508
z	5.83554	-5.50982	0.32572
μ [Debye]			6.24254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89686221	Eh
Dispersion correction	-0.02342167	Eh
Final Single Point Energy	-1467.75146718	Eh
CPCM Dielectric	-0.15132401	Eh
Nuclear Repulsion	2076.47897952	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/water CONF160_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496651
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H29BF3O15
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