/15H2O/15-agua-BF3/water CONF561

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF561_orca
B	-0.091036	1.724328	-1.775527
F	0.042097	1.117084	-3.034173
F	0.956278	2.663248	-1.619270
F	-1.320065	2.416596	-1.754491
O	-0.001392	0.768089	-0.691844
H	-2.945364	-3.284758	-2.453826
H	-2.846920	-0.127190	0.594249
O	0.956300	-2.192552	-2.509118
H	0.171596	-1.636575	-2.549324
O	-1.532854	-1.162520	2.919608
H	-1.152174	-1.879356	2.308901
H	1.513386	-1.768998	-1.831988
H	-2.150603	-0.540908	2.331073
O	-2.647824	-3.300617	-1.538851
H	-1.776501	-3.760190	-1.567221
O	-3.015305	0.228858	1.496323
H	-2.717468	1.168834	1.460096
O	2.918466	3.137769	1.612470
H	3.253764	2.701258	0.803890
H	2.814643	4.061317	1.361960
O	0.455185	2.022114	1.755167
H	0.357884	1.528144	0.916007
H	1.325815	2.483139	1.695058
O	-0.342417	-2.881669	1.405330
H	0.576948	-2.598900	1.618090
H	-0.472882	-2.603704	0.491614
O	3.581582	1.836656	-0.737033
H	4.303609	2.181132	-1.272607
H	2.773859	2.132300	-1.180290
O	-2.169432	2.826272	1.310878
H	-2.143409	2.907658	0.350869
H	-1.231840	2.705306	1.555134
O	-0.204116	-4.477112	-1.626643
H	0.287781	-3.676458	-1.919912
H	0.027239	-4.577484	-0.697411
O	0.575775	0.054592	3.546824
H	0.560934	0.829909	2.929267
H	1.224564	-0.555650	3.144765
O	2.057040	-1.770619	2.018050
H	2.233365	-1.362895	1.136548
H	2.824558	-2.314424	2.222245
O	2.240176	-0.722834	-0.445505
H	2.944526	-0.076130	-0.608321
H	1.418352	-0.179710	-0.489850
O	-2.316764	-0.728769	-0.946451
H	-2.411972	-1.693957	-1.159314
H	-0.761032	0.151453	-0.705683
H	-2.782633	-0.258470	-1.646427
H	-0.697817	-0.620395	3.225663

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	F2	1.403802
B1	O5	1.448032
B1	F4	1.410741
B1	F3	1.415222
O5	H47	0.978511
H6	O14	0.962269
H7	O16	0.984307
O8	H9	0.962542
O8	H12	0.973780
O10	H13	1.055646
O10	H49	1.041564
O10	H11	1.015743
O14	H15	0.985503
O16	H17	0.986699
O18	H20	0.962536
O18	H19	0.978145
O21	H22	0.978603
O21	H23	0.986992
O24	H26	0.963931
O24	H25	0.985118
O27	H28	0.962718
O27	H29	0.967625
O30	H31	0.963804
O30	H32	0.976408
O33	H35	0.962846
O33	H34	0.984386
O36	H37	0.991319
O36	H38	0.977228
O39	H40	0.987104
O39	H41	0.962550
O42	H44	0.986075
O42	H43	0.969971
O45	H46	0.992957
O45	H48	0.963422

Solvation input


CPCM Dielectric	-0.13162852Eh
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	-1468.35700469	Eh
Nuclear Repulsion	2109.12695848	Eh
Electronic Energy	-3577.48396317	Eh
One Electron Energy	-6235.93029393	Eh
Two Electron Energy	2658.44633075	Eh
Potential Energy	-2927.46999501	Eh
Kinetic Energy	1459.11299032	Eh
Virial Ratio	2.00633537

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.15248	-1.21057	2.94191
y	-18.89597	17.63391	-1.26205
z	17.54416	-18.18553	-0.64137
μ [Debye]			8.29848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35700469	Eh
Dispersion correction	-0.0240654	Eh
Final Single Point Energy	-1468.21001724	Eh
CPCM Dielectric	-0.13162852	Eh
Nuclear Repulsion	2109.12695848	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF561_orca
B	-0.092038	1.722771	-1.775720
F	0.036882	1.114261	-3.034333
F	0.956442	2.661079	-1.622901
F	-1.321353	2.415884	-1.751892
O	-0.001684	0.767574	-0.691938
H	-2.944821	-3.285057	-2.452881
H	-2.847773	-0.125347	0.595506
O	0.958492	-2.191808	-2.512096
H	0.175366	-1.633184	-2.552580
O	-1.534318	-1.161987	2.920456
H	-1.153857	-1.877447	2.307816
H	1.515751	-1.767984	-1.835154
H	-2.152458	-0.539227	2.333586
O	-2.645948	-3.301210	-1.538070
H	-1.773857	-3.759285	-1.568036
O	-3.015669	0.231194	1.497490
H	-2.716693	1.170779	1.461331
O	2.917000	3.139160	1.612253
H	3.253244	2.700590	0.805324
H	2.812840	4.061488	1.358545
O	0.455160	2.021368	1.754944
H	0.358710	1.527470	0.915637
H	1.325205	2.483475	1.695085
O	-0.343604	-2.880123	1.405386
H	0.575658	-2.597461	1.619198
H	-0.473031	-2.601368	0.491475
O	3.581031	1.835610	-0.735513
H	4.303924	2.178428	-1.271200
H	2.774108	2.129890	-1.181518
O	-2.168062	2.827947	1.312388
H	-2.142449	2.909437	0.352366
H	-1.230521	2.705019	1.556024
O	-0.202368	-4.475840	-1.626990
H	0.288395	-3.675744	-1.923092
H	0.032357	-4.574387	-0.698872
O	0.575334	0.054100	3.547093
H	0.561071	0.829743	2.929870
H	1.223955	-0.556127	3.144616
O	2.056277	-1.770284	2.017741
H	2.232457	-1.364253	1.135384
H	2.822502	-2.315846	2.221706
O	2.238870	-0.724757	-0.446020
H	2.943226	-0.077647	-0.607497
H	1.417211	-0.181602	-0.490189
O	-2.317541	-0.730555	-0.943592
H	-2.412777	-1.695527	-1.158079
H	-0.761199	0.150228	-0.704222
H	-2.776619	-0.259488	-1.647121
H	-0.698921	-0.620744	3.227280

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	F2	1.403927
B1	O5	1.447463
B1	F4	1.411449
B1	F3	1.415304
O5	H47	0.978841
H6	O14	0.962531
H7	O16	0.984320
O8	H9	0.962801
O8	H12	0.973866
O10	H13	1.055625
O10	H49	1.041620
O10	H11	1.015855
O14	H15	0.985532
O16	H17	0.986668
O18	H20	0.962240
O18	H19	0.978028
O21	H22	0.978608
O21	H23	0.986967
O24	H26	0.964204
O24	H25	0.985219
O27	H28	0.962839
O27	H29	0.967805
O30	H31	0.963815
O30	H32	0.976449
O33	H35	0.962398
O33	H34	0.984215
O36	H37	0.991358
O36	H38	0.977279
O39	H40	0.987145
O39	H41	0.962466
O42	H44	0.985947
O42	H43	0.970022
O45	H46	0.993099
O45	H48	0.963125

Solvation input


CPCM Dielectric	-0.13156889Eh
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	-1468.35696332	Eh
Nuclear Repulsion	2109.19955436	Eh
Electronic Energy	-3577.55651768	Eh
One Electron Energy	-6236.06615441	Eh
Two Electron Energy	2658.50963673	Eh
Potential Energy	-2927.46818067	Eh
Kinetic Energy	1459.11121734	Eh
Virial Ratio	2.00633656

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.17805	-1.22016	2.95788
y	-18.87957	17.61756	-1.26201
z	17.53966	-18.18963	-0.64997
μ [Debye]			8.33934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35696332	Eh
Dispersion correction	-0.02406712	Eh
Final Single Point Energy	-1468.20995181	Eh
CPCM Dielectric	-0.13156889	Eh
Nuclear Repulsion	2109.19955436	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF561_orca
B	-0.094328	1.719268	-1.776533
F	0.033453	1.110250	-3.035333
F	0.953835	2.658191	-1.625130
F	-1.325181	2.412508	-1.752478
O	-0.003804	0.766016	-0.692489
H	-2.939586	-3.285636	-2.452387
H	-2.848046	-0.120834	0.597787
O	0.965777	-2.188215	-2.521845
H	0.182836	-1.628462	-2.559703
O	-1.537540	-1.158361	2.923493
H	-1.157409	-1.876135	2.312825
H	1.520817	-1.764863	-1.842502
H	-2.152189	-0.534949	2.333993
O	-2.641318	-3.302023	-1.537064
H	-1.768341	-3.758819	-1.566490
O	-3.016636	0.235886	1.499528
H	-2.718317	1.175714	1.464063
O	2.915007	3.138834	1.609997
H	3.250248	2.702690	0.801619
H	2.810374	4.061233	1.357967
O	0.455093	2.019492	1.754671
H	0.357697	1.525299	0.915595
H	1.324691	2.482133	1.693217
O	-0.347645	-2.875540	1.406453
H	0.572351	-2.593705	1.618955
H	-0.477661	-2.595933	0.492496
O	3.580173	1.828898	-0.734288
H	4.303391	2.172231	-1.269479
H	2.773892	2.125832	-1.180229
O	-2.164094	2.830959	1.316113
H	-2.138949	2.913048	0.356106
H	-1.226373	2.706677	1.558969
O	-0.196002	-4.470689	-1.631588
H	0.293432	-3.669346	-1.925305
H	0.038717	-4.570214	-0.704097
O	0.575114	0.053084	3.548675
H	0.561054	0.828549	2.931199
H	1.222479	-0.557815	3.144969
O	2.053412	-1.771212	2.017109
H	2.229250	-1.364124	1.135003
H	2.819058	-2.317726	2.220089
O	2.235415	-0.729475	-0.446478
H	2.940258	-0.082820	-0.608039
H	1.414498	-0.185486	-0.491001
O	-2.316261	-0.734193	-0.938910
H	-2.412149	-1.699478	-1.153505
H	-0.761201	0.145545	-0.704581
H	-2.774502	-0.263956	-1.642892
H	-0.700911	-0.619099	3.230481

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	F2	1.404211
B1	O5	1.446387
B1	F4	1.412855
B1	F3	1.415325
O5	H47	0.979173
H6	O14	0.962834
H7	O16	0.984281
O8	H9	0.963199
O8	H12	0.974065
O10	H11	1.016176
O10	H13	1.055436
O10	H49	1.041630
O14	H15	0.985707
O16	H17	0.986676
O18	H20	0.961918
O18	H19	0.977795
O21	H22	0.978653
O21	H23	0.986921
O24	H26	0.964573
O24	H25	0.985384
O27	H28	0.962991
O27	H29	0.968051
O30	H31	0.963838
O30	H32	0.976599
O33	H35	0.961893
O33	H34	0.983853
O36	H37	0.991373
O36	H38	0.977373
O39	H40	0.987295
O39	H41	0.962337
O42	H44	0.985805
O42	H43	0.970087
O45	H48	0.962652
O45	H46	0.993489

Solvation input


CPCM Dielectric	-0.13175664Eh
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	-1468.35696380	Eh
Nuclear Repulsion	2109.42764907	Eh
Electronic Energy	-3577.78461287	Eh
One Electron Energy	-6236.51250713	Eh
Two Electron Energy	2658.72789425	Eh
Potential Energy	-2927.46732112	Eh
Kinetic Energy	1459.11035732	Eh
Virial Ratio	2.00633715

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.20744	-1.24036	2.96708
y	-18.84457	17.58601	-1.25856
z	17.55412	-18.19386	-0.63974
μ [Debye]			8.35197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.3569638	Eh
Dispersion correction	-0.02407288	Eh
Final Single Point Energy	-1468.20993492	Eh
CPCM Dielectric	-0.13175664	Eh
Nuclear Repulsion	2109.42764907	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF561_orca
B	-0.098163	1.714432	-1.777274
F	0.028708	1.106542	-3.037035
F	0.950039	2.653092	-1.626260
F	-1.329444	2.409532	-1.753343
O	-0.007324	0.762161	-0.693640
H	-2.934209	-3.286255	-2.449549
H	-2.847694	-0.117415	0.603807
O	0.976114	-2.183164	-2.535290
H	0.193605	-1.622536	-2.572374
O	-1.541472	-1.154557	2.928155
H	-1.162608	-1.868352	2.311777
H	1.528470	-1.759757	-1.853401
H	-2.161253	-0.530477	2.344811
O	-2.633752	-3.303015	-1.534967
H	-1.759773	-3.758105	-1.567061
O	-3.017511	0.243548	1.503570
H	-2.714433	1.181856	1.466921
O	2.910997	3.140453	1.607233
H	3.247725	2.699843	0.801867
H	2.806534	4.061389	1.349515
O	0.454470	2.016397	1.754201
H	0.357056	1.522508	0.914918
H	1.323616	2.480008	1.692557
O	-0.353973	-2.870053	1.408493
H	0.566234	-2.588408	1.621220
H	-0.482331	-2.592364	0.493691
O	3.578868	1.821027	-0.731643
H	4.301497	2.163549	-1.268159
H	2.772718	2.115997	-1.179063
O	-2.158379	2.836147	1.321054
H	-2.133714	2.917669	0.360982
H	-1.220426	2.709931	1.563151
O	-0.186462	-4.462766	-1.636016
H	0.304200	-3.664625	-1.936143
H	0.050686	-4.556801	-0.708481
O	0.574274	0.051759	3.551077
H	0.560517	0.826550	2.932951
H	1.220444	-0.560038	3.146607
O	2.048861	-1.771898	2.015979
H	2.224643	-1.368145	1.132067
H	2.813306	-2.319639	2.220147
O	2.231633	-0.735714	-0.448363
H	2.935869	-0.088013	-0.608278
H	1.410335	-0.192254	-0.492600
O	-2.314585	-0.738835	-0.931772
H	-2.408098	-1.704459	-1.148328
H	-0.763355	0.139935	-0.704935
H	-2.774290	-0.269252	-1.635177
H	-0.704295	-0.614194	3.231469

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	F2	1.404501
B1	O5	1.445453
B1	F4	1.414139
B1	F3	1.415138
O5	H47	0.979222
H6	O14	0.962816
H7	O16	0.984228
O8	H9	0.963327
O8	H12	0.974342
O10	H11	1.016348
O10	H13	1.055412
O10	H49	1.041565
O14	H15	0.985889
O16	H17	0.986723
O18	H20	0.962005
O18	H19	0.977823
O21	H22	0.978679
O21	H23	0.986990
O24	H26	0.964598
O24	H25	0.985575
O27	H28	0.962997
O27	H29	0.968024
O30	H31	0.963843
O30	H32	0.976881
O33	H35	0.961979
O33	H34	0.983796
O36	H37	0.991247
O36	H38	0.977460
O39	H40	0.987530
O39	H41	0.962331
O42	H44	0.985817
O42	H43	0.970071
O45	H48	0.962609
O45	H46	0.994018

Solvation input


CPCM Dielectric	-0.13184387Eh
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	-1468.35709051	Eh
Nuclear Repulsion	2109.76886698	Eh
Electronic Energy	-3578.12595749	Eh
One Electron Energy	-6237.18366627	Eh
Two Electron Energy	2659.05770878	Eh
Potential Energy	-2927.46688346	Eh
Kinetic Energy	1459.10979294	Eh
Virial Ratio	2.00633763

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.24724	-1.26589	2.98135
y	-18.81160	17.54177	-1.26983
z	17.55822	-18.19552	-0.63730
μ [Debye]			8.39450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35709051	Eh
Dispersion correction	-0.02408018	Eh
Final Single Point Energy	-1468.21000227	Eh
CPCM Dielectric	-0.13184387	Eh
Nuclear Repulsion	2109.76886698	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF561_orca
B	-0.102908	1.708950	-1.777860
F	0.020141	1.101742	-3.038571
F	0.946448	2.646343	-1.629248
F	-1.333362	2.406803	-1.752093
O	-0.011036	0.756867	-0.694877
H	-2.928450	-3.286652	-2.445465
H	-2.849923	-0.111640	0.610775
O	0.988027	-2.177052	-2.551467
H	0.206692	-1.615010	-2.588557
O	-1.546835	-1.149905	2.933243
H	-1.168810	-1.864374	2.316986
H	1.540793	-1.753513	-1.869567
H	-2.161241	-0.522791	2.347874
O	-2.624604	-3.304974	-1.532270
H	-1.748211	-3.755500	-1.569545
O	-3.018958	0.252687	1.509100
H	-2.713103	1.190091	1.470540
O	2.906736	3.142241	1.604148
H	3.245600	2.695425	0.802852
H	2.801393	4.061407	1.339109
O	0.453857	2.012954	1.753326
H	0.356504	1.518934	0.914182
H	1.322419	2.477941	1.691443
O	-0.362396	-2.865401	1.412618
H	0.558336	-2.583741	1.624101
H	-0.491707	-2.588462	0.498050
O	3.576154	1.812395	-0.728985
H	4.299695	2.151833	-1.266136
H	2.771331	2.105474	-1.179481
O	-2.152252	2.842569	1.326034
H	-2.128762	2.923947	0.365938
H	-1.214239	2.710834	1.566368
O	-0.174318	-4.452970	-1.640076
H	0.315428	-3.656801	-1.947551
H	0.067039	-4.541700	-0.712560
O	0.572806	0.051216	3.553565
H	0.559084	0.825046	2.934493
H	1.217432	-0.561830	3.148398
O	2.043040	-1.772393	2.014632
H	2.219165	-1.372734	1.128637
H	2.805426	-2.322857	2.219741
O	2.228071	-0.742559	-0.451774
H	2.931972	-0.093537	-0.607874
H	1.406392	-0.199390	-0.494935
O	-2.314775	-0.743522	-0.922691
H	-2.404460	-1.709600	-1.141332
H	-0.767293	0.134793	-0.704018
H	-2.770859	-0.274284	-1.629250
H	-0.707641	-0.614050	3.239177

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	F2	1.404719
B1	O5	1.444906
B1	F4	1.414807
B1	F3	1.414899
O5	H47	0.979277
H6	O14	0.962592
H7	O16	0.984020
O8	H9	0.963198
O8	H12	0.974640
O10	H11	1.016436
O10	H13	1.055189
O10	H49	1.041625
O14	H15	0.986118
O16	H17	0.986793
O18	H20	0.962398
O18	H19	0.978033
O21	H22	0.978619
O21	H23	0.987138
O24	H26	0.964288
O24	H25	0.985802
O27	H28	0.962944
O27	H29	0.967772
O30	H31	0.963825
O30	H32	0.977232
O33	H35	0.962503
O33	H34	0.984011
O36	H37	0.991086
O36	H38	0.977511
O39	H40	0.987793
O39	H41	0.962451
O42	H44	0.985927
O42	H43	0.970089
O45	H48	0.963028
O45	H46	0.994562

Solvation input


CPCM Dielectric	-0.13186857Eh
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	-1468.35717604	Eh
Nuclear Repulsion	2110.10056420	Eh
Electronic Energy	-3578.45774024	Eh
One Electron Energy	-6237.83717759	Eh
Two Electron Energy	2659.37943735	Eh
Potential Energy	-2927.46468817	Eh
Kinetic Energy	1459.10751213	Eh
Virial Ratio	2.00633926

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.30632	-1.30033	3.00599
y	-18.77445	17.49460	-1.27985
z	17.55706	-18.19796	-0.64090
μ [Debye]			8.46260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35717604	Eh
Dispersion correction	-0.02408425	Eh
Final Single Point Energy	-1468.21001395	Eh
CPCM Dielectric	-0.13186857	Eh
Nuclear Repulsion	2110.1005642	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF561_orca
B	-0.106291	1.705079	-1.778154
F	0.012427	1.097285	-3.039084
F	0.944449	2.641180	-1.632359
F	-1.335462	2.403941	-1.749493
O	-0.013149	0.752235	-0.695620
H	-2.922049	-3.287438	-2.442976
H	-2.850768	-0.107329	0.616135
O	0.998352	-2.171149	-2.565868
H	0.216940	-1.609735	-2.604925
O	-1.550047	-1.146440	2.938584
H	-1.174060	-1.860886	2.320973
H	1.549255	-1.750947	-1.880142
H	-2.164758	-0.518247	2.354812
O	-2.617205	-3.306849	-1.530318
H	-1.737839	-3.751795	-1.569967
O	-3.019655	0.258822	1.513441
H	-2.711747	1.195569	1.473719
O	2.904505	3.141682	1.601095
H	3.243600	2.693588	0.800605
H	2.796841	4.060249	1.334410
O	0.453746	2.010208	1.752804
H	0.355601	1.515081	0.914524
H	1.321644	2.476515	1.689344
O	-0.370087	-2.863779	1.417510
H	0.551465	-2.583639	1.627852
H	-0.500560	-2.587245	0.503287
O	3.573181	1.804808	-0.728124
H	4.298791	2.141059	-1.264427
H	2.770041	2.099842	-1.179877
O	-2.147936	2.846493	1.328495
H	-2.126462	2.929569	0.368512
H	-1.209714	2.709973	1.566256
O	-0.163020	-4.443538	-1.643575
H	0.323163	-3.645802	-1.953173
H	0.080886	-4.531143	-0.716321
O	0.572366	0.051408	3.555999
H	0.559218	0.825011	2.936728
H	1.214602	-0.563221	3.149571
O	2.037967	-1.773607	2.013509
H	2.214750	-1.374109	1.127544
H	2.798792	-2.326675	2.217785
O	2.226554	-0.747221	-0.455208
H	2.930322	-0.097127	-0.608047
H	1.404432	-0.204512	-0.498225
O	-2.316471	-0.745537	-0.916567
H	-2.403624	-1.711927	-1.135545
H	-0.771037	0.131742	-0.702835
H	-2.768589	-0.276539	-1.626300
H	-0.709572	-0.611634	3.242883

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	F2	1.404796
B1	O5	1.445153
B1	F4	1.414246
B1	F3	1.414778
O5	H47	0.979519
H6	O14	0.962419
H7	O16	0.983742
O8	H9	0.962972
O8	H12	0.974825
O10	H11	1.016485
O10	H13	1.055124
O10	H49	1.041640
O14	H15	0.986323
O16	H17	0.986854
O18	H20	0.962537
O18	H19	0.978038
O21	H22	0.978518
O21	H23	0.987277
O24	H26	0.964001
O24	H25	0.985891
O27	H28	0.962910
O27	H29	0.967553
O30	H31	0.963810
O30	H32	0.977460
O33	H35	0.962790
O33	H34	0.984179
O36	H37	0.991025
O36	H38	0.977456
O39	H40	0.987818
O39	H41	0.962532
O42	H44	0.986037
O42	H43	0.970191
O45	H48	0.963375
O45	H46	0.994714

Solvation input


CPCM Dielectric	-0.13191126Eh
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	-1468.35726058	Eh
Nuclear Repulsion	2110.33519099	Eh
Electronic Energy	-3578.69245157	Eh
One Electron Energy	-6238.30430526	Eh
Two Electron Energy	2659.61185369	Eh
Potential Energy	-2927.46537487	Eh
Kinetic Energy	1459.10811429	Eh
Virial Ratio	2.00633890

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.34078	-1.32848	3.01230
y	-18.73622	17.46248	-1.27373
z	17.55783	-18.19640	-0.63857
μ [Debye]			8.46999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35726058	Eh
Dispersion correction	-0.02408384	Eh
Final Single Point Energy	-1468.21002699	Eh
CPCM Dielectric	-0.13191126	Eh
Nuclear Repulsion	2110.33519099	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF561_orca
B	-0.106291	1.705079	-1.778154
F	0.012427	1.097285	-3.039084
F	0.944449	2.641180	-1.632359
F	-1.335462	2.403941	-1.749493
O	-0.013149	0.752235	-0.695620
H	-2.922049	-3.287438	-2.442976
H	-2.850768	-0.107329	0.616135
O	0.998352	-2.171149	-2.565868
H	0.216940	-1.609735	-2.604925
O	-1.550047	-1.146440	2.938584
H	-1.174060	-1.860886	2.320973
H	1.549255	-1.750947	-1.880142
H	-2.164758	-0.518247	2.354812
O	-2.617205	-3.306849	-1.530318
H	-1.737839	-3.751795	-1.569967
O	-3.019655	0.258822	1.513441
H	-2.711747	1.195569	1.473719
O	2.904505	3.141682	1.601095
H	3.243600	2.693588	0.800605
H	2.796841	4.060249	1.334410
O	0.453746	2.010208	1.752804
H	0.355601	1.515081	0.914524
H	1.321644	2.476515	1.689344
O	-0.370087	-2.863779	1.417510
H	0.551465	-2.583639	1.627852
H	-0.500560	-2.587245	0.503287
O	3.573181	1.804808	-0.728124
H	4.298791	2.141059	-1.264427
H	2.770041	2.099842	-1.179877
O	-2.147936	2.846493	1.328495
H	-2.126462	2.929569	0.368512
H	-1.209714	2.709973	1.566256
O	-0.163020	-4.443538	-1.643575
H	0.323163	-3.645802	-1.953173
H	0.080886	-4.531143	-0.716321
O	0.572366	0.051408	3.555999
H	0.559218	0.825011	2.936728
H	1.214602	-0.563221	3.149571
O	2.037967	-1.773607	2.013509
H	2.214750	-1.374109	1.127544
H	2.798792	-2.326675	2.217785
O	2.226554	-0.747221	-0.455208
H	2.930322	-0.097127	-0.608047
H	1.404432	-0.204512	-0.498225
O	-2.316471	-0.745537	-0.916567
H	-2.403624	-1.711927	-1.135545
H	-0.771037	0.131742	-0.702835
H	-2.768589	-0.276539	-1.626300
H	-0.709572	-0.611634	3.242883

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	F2	1.404796
B1	O5	1.445153
B1	F4	1.414246
B1	F3	1.414778
O5	H47	0.979519
H6	O14	0.962419
H7	O16	0.983742
O8	H9	0.962972
O8	H12	0.974825
O10	H11	1.016485
O10	H13	1.055124
O10	H49	1.041640
O14	H15	0.986323
O16	H17	0.986854
O18	H20	0.962537
O18	H19	0.978038
O21	H22	0.978518
O21	H23	0.987277
O24	H26	0.964001
O24	H25	0.985891
O27	H28	0.962910
O27	H29	0.967553
O30	H31	0.963810
O30	H32	0.977460
O33	H35	0.962790
O33	H34	0.984179
O36	H37	0.991025
O36	H38	0.977456
O39	H40	0.987818
O39	H41	0.962532
O42	H44	0.986037
O42	H43	0.970191
O45	H48	0.963375
O45	H46	0.994714

Solvation input


CPCM Dielectric	-0.13191123Eh
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	-1468.35726143	Eh
Nuclear Repulsion	2110.33519099	Eh
Electronic Energy	-3578.69245243	Eh
One Electron Energy	-6238.30458959	Eh
Two Electron Energy	2659.61213716	Eh
Potential Energy	-2927.46547109	Eh
Kinetic Energy	1459.10820965	Eh
Virial Ratio	2.00633884

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.34078	-1.32842	3.01236
y	-18.73622	17.46254	-1.27368
z	17.55783	-18.19640	-0.63857
μ [Debye]			8.47008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35726143	Eh
Dispersion correction	-0.02408384	Eh
Final Single Point Energy	-1468.21002784	Eh
CPCM Dielectric	-0.13191123	Eh
Nuclear Repulsion	2110.33519099	Eh

Report data

This HTML file

Title:	/15H2O/15-agua-BF3/water CONF561_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496695
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 )

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