/9H2O/7H2O-OH-H3O-BF3/gas CONF101

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF101_orca
B	1.200642	-1.185669	0.940764
F	0.915263	-2.005381	2.010263
F	2.100521	-1.835462	0.056385
F	0.013782	-0.909325	0.218300
O	1.755949	0.103741	1.356748
H	2.620513	-0.008556	1.761371
H	-2.369693	1.211199	1.363345
H	-0.635735	-2.089598	-2.116772
O	-1.855329	2.028532	1.457174
H	-1.266401	2.266746	0.139090
O	2.056704	-0.660125	-2.392567
H	2.181559	-1.160677	-1.566322
H	-1.179689	1.831211	2.150124
H	2.807119	-0.860644	-2.955236
O	-0.609811	-1.468803	-2.848642
H	0.310536	-1.155735	-2.856846
O	1.562135	1.760044	-0.882393
H	1.738410	1.289343	-0.045483
H	1.767470	1.105867	-1.568921
O	0.052414	1.268046	3.178120
H	-0.192763	0.555607	3.771531
H	0.713785	0.880078	2.573416
O	-2.223109	0.543257	-2.049436
H	-1.652919	-0.170118	-2.424160
H	-2.735506	0.119058	-1.349155
O	-0.912503	2.327424	-0.841538
H	0.092107	2.118158	-0.872800
H	-1.428787	1.624213	-1.394897
O	-2.681146	-0.586442	0.676344
H	-1.750092	-0.853440	0.639755
H	-3.149294	-1.284516	1.137448

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	F4	1.416671
B1	F3	1.419204
B1	F2	1.377388
B1	O5	1.464236
O5	H6	0.961146
H7	O9	0.970262
H8	O15	0.960048
O9	H13	0.987727
H10	O26	1.044297
O11	H12	0.974075
O11	H14	0.959128
O15	H16	0.972172
O17	H18	0.976243
O17	H19	0.970274
O20	H22	0.976523
O20	H21	0.959071
O23	H25	0.965862
O23	H24	0.987137
O26	H28	1.033083
O26	H27	1.026650
O29	H30	0.969272
O29	H31	0.958690

Total SCF energy

	Value	Units
Total Energy	-1010.56046574	Eh
Nuclear Repulsion	1107.83446823	Eh
Electronic Energy	-2118.39493397	Eh
One Electron Energy	-3608.10624326	Eh
Two Electron Energy	1489.71130929	Eh
Potential Energy	-2014.99497751	Eh
Kinetic Energy	1004.43451177	Eh
Virial Ratio	2.00609891

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.84491	9.38004	0.53513
y	11.19559	-12.44181	-1.24622
z	-6.98117	7.13313	0.15196
μ [Debye]			3.46890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56046574	Eh
Dispersion correction	-0.01364855	Eh
Final Single Point Energy	-1010.46233535	Eh
Nuclear Repulsion	1107.83446823	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF101_orca
B	1.200693	-1.185429	0.940638
F	0.914917	-2.005862	2.009458
F	2.100719	-1.834755	0.056032
F	0.014122	-0.908455	0.218012
O	1.756201	0.103660	1.357303
H	2.620562	-0.009018	1.762216
H	-2.370254	1.211676	1.364001
H	-0.635031	-2.089815	-2.117003
O	-1.855175	2.028666	1.456969
H	-1.266028	2.266780	0.138968
O	2.057234	-0.659136	-2.392492
H	2.179740	-1.162580	-1.567594
H	-1.180194	1.831691	2.150652
H	2.807387	-0.860609	-2.955243
O	-0.609299	-1.469216	-2.849236
H	0.310359	-1.153958	-2.856140
O	1.562122	1.759890	-0.882096
H	1.738820	1.289039	-0.045342
H	1.768159	1.106262	-1.568836
O	0.052548	1.268332	3.177764
H	-0.193588	0.556575	3.771732
H	0.714284	0.879313	2.574068
O	-2.222688	0.542686	-2.049306
H	-1.653570	-0.171499	-2.424073
H	-2.736352	0.118928	-1.349595
O	-0.912410	2.327317	-0.841774
H	0.092081	2.117798	-0.873411
H	-1.429143	1.624293	-1.395065
O	-2.680803	-0.585647	0.678353
H	-1.750214	-0.854102	0.638447
H	-3.149067	-1.284793	1.137616

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	F4	1.416635
B1	F3	1.419225
B1	F2	1.377372
B1	O5	1.464223
O5	H6	0.961130
H7	O9	0.970269
H8	O15	0.960193
O9	H13	0.987722
H10	O26	1.044301
O11	H12	0.974125
O11	H14	0.959171
O15	H16	0.972217
O17	H18	0.976258
O17	H19	0.970202
O20	H22	0.976565
O20	H21	0.959155
O23	H25	0.965928
O23	H24	0.987120
O26	H28	1.033144
O26	H27	1.026597
O29	H30	0.969359
O29	H31	0.958644

Total SCF energy

	Value	Units
Total Energy	-1010.56046016	Eh
Nuclear Repulsion	1107.84963226	Eh
Electronic Energy	-2118.41009242	Eh
One Electron Energy	-3608.14200741	Eh
Two Electron Energy	1489.73191499	Eh
Potential Energy	-2014.99428936	Eh
Kinetic Energy	1004.43382919	Eh
Virial Ratio	2.00609959

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.84996	9.37993	0.52997
y	11.19026	-12.43923	-1.24897
z	-6.97967	7.12959	0.14993
μ [Debye]			3.46960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56046016	Eh
Dispersion correction	-0.01364794	Eh
Final Single Point Energy	-1010.46233064	Eh
Nuclear Repulsion	1107.84963226	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF101_orca
B	1.200552	-1.185568	0.940392
F	0.914710	-2.006447	2.008838
F	2.100568	-1.834668	0.055586
F	0.014015	-0.908322	0.217795
O	1.756079	0.103327	1.357613
H	2.620404	-0.009522	1.762564
H	-2.369755	1.211364	1.363980
H	-0.634684	-2.090257	-2.117208
O	-1.855276	2.028746	1.456893
H	-1.266386	2.266937	0.138814
O	2.056835	-0.659474	-2.392918
H	2.180705	-1.161072	-1.567117
H	-1.179826	1.832133	2.150229
H	2.807205	-0.860462	-2.955551
O	-0.609443	-1.469316	-2.849148
H	0.310245	-1.154159	-2.856640
O	1.562142	1.759753	-0.881990
H	1.738758	1.289023	-0.045151
H	1.768266	1.106027	-1.568623
O	0.052514	1.268569	3.177900
H	-0.193930	0.556754	3.771646
H	0.713986	0.879449	2.573936
O	-2.222793	0.542505	-2.049179
H	-1.653576	-0.171560	-2.424030
H	-2.736255	0.118739	-1.349355
O	-0.912436	2.327208	-0.841841
H	0.092156	2.118005	-0.872968
H	-1.428667	1.623751	-1.395003
O	-2.681169	-0.585998	0.677528
H	-1.750028	-0.852794	0.639805
H	-3.148783	-1.284638	1.138227

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	F4	1.416645
B1	F3	1.419240
B1	F2	1.377362
B1	O5	1.464218
O5	H6	0.961134
H7	O9	0.970276
H8	O15	0.960178
O9	H13	0.987727
H10	O26	1.044317
O11	H12	0.974111
O11	H14	0.959170
O15	H16	0.972217
O17	H18	0.976258
O17	H19	0.970211
O20	H22	0.976592
O20	H21	0.959140
O23	H25	0.965906
O23	H24	0.987122
O26	H28	1.033119
O26	H27	1.026616
O29	H30	0.969343
O29	H31	0.958647

Total SCF energy

	Value	Units
Total Energy	-1010.56045895	Eh
Nuclear Repulsion	1107.84922614	Eh
Electronic Energy	-2118.40968509	Eh
One Electron Energy	-3608.13871056	Eh
Two Electron Energy	1489.72902547	Eh
Potential Energy	-2014.99411453	Eh
Kinetic Energy	1004.43365558	Eh
Virial Ratio	2.00609976

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.84598	9.37937	0.53339
y	11.19386	-12.43972	-1.24586
z	-6.97423	7.12755	0.15332
μ [Debye]			3.46672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56045895	Eh
Dispersion correction	-0.01364832	Eh
Final Single Point Energy	-1010.46232701	Eh
Nuclear Repulsion	1107.84922614	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF101_orca
B	1.200438	-1.185775	0.940084
F	0.914802	-2.006904	2.008370
F	2.100503	-1.834637	0.055110
F	0.013799	-0.908501	0.217632
O	1.755792	0.103041	1.357758
H	2.620134	-0.009815	1.762708
H	-2.369824	1.212045	1.363872
H	-0.634630	-2.090495	-2.117495
O	-1.855223	2.029331	1.456956
H	-1.266247	2.266639	0.138841
O	2.056931	-0.658860	-2.392860
H	2.180704	-1.160663	-1.567175
H	-1.179531	1.832301	2.149924
H	2.806901	-0.860441	-2.955784
O	-0.609319	-1.469271	-2.849101
H	0.310666	-1.155058	-2.857108
O	1.562286	1.759942	-0.881773
H	1.738467	1.289266	-0.044833
H	1.768489	1.106069	-1.568291
O	0.052346	1.268834	3.178085
H	-0.193740	0.556963	3.771846
H	0.713533	0.879926	2.573640
O	-2.222890	0.542386	-2.049292
H	-1.652900	-0.171196	-2.423907
H	-2.735975	0.118460	-1.349369
O	-0.912464	2.326995	-0.841861
H	0.092136	2.117750	-0.873025
H	-1.428701	1.623519	-1.394942
O	-2.681001	-0.585324	0.679548
H	-1.750405	-0.853472	0.639121
H	-3.148940	-1.285017	1.138350

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	F4	1.416662
B1	F3	1.419267
B1	F2	1.377344
B1	O5	1.464212
O5	H6	0.961149
H7	O9	0.970276
H8	O15	0.960108
O9	H13	0.987717
H10	O26	1.044309
O11	H12	0.974106
O11	H14	0.959152
O15	H16	0.972197
O17	H18	0.976240
O17	H19	0.970246
O20	H22	0.976612
O20	H21	0.959099
O23	H25	0.965848
O23	H24	0.987129
O26	H28	1.033091
O26	H27	1.026633
O29	H30	0.969302
O29	H31	0.958664

Total SCF energy

	Value	Units
Total Energy	-1010.56045973	Eh
Nuclear Repulsion	1107.83578007	Eh
Electronic Energy	-2118.39623979	Eh
One Electron Energy	-3608.11071846	Eh
Two Electron Energy	1489.71447867	Eh
Potential Energy	-2014.99463358	Eh
Kinetic Energy	1004.43417386	Eh
Virial Ratio	2.00609924

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.84517	9.37835	0.53317
y	11.19294	-12.44258	-1.24963
z	-6.97498	7.12359	0.14860
μ [Debye]			3.47395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56045973	Eh
Dispersion correction	-0.01364805	Eh
Final Single Point Energy	-1010.46233618	Eh
Nuclear Repulsion	1107.83578007	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF101_orca
B	1.200413	-1.185884	0.939912
F	0.914885	-2.007171	2.008085
F	2.100521	-1.834531	0.054785
F	0.013735	-0.908551	0.217546
O	1.755711	0.102893	1.357721
H	2.620006	-0.009994	1.762761
H	-2.370087	1.212072	1.363755
H	-0.634350	-2.090436	-2.117695
O	-1.855249	2.029228	1.456762
H	-1.266042	2.266473	0.138840
O	2.057211	-0.658196	-2.392762
H	2.179733	-1.161659	-1.567870
H	-1.179996	1.832243	2.150162
H	2.807187	-0.859944	-2.955619
O	-0.608981	-1.469580	-2.849623
H	0.310614	-1.154180	-2.856699
O	1.562427	1.760011	-0.881572
H	1.738804	1.289201	-0.044770
H	1.768618	1.106329	-1.568278
O	0.052336	1.268976	3.177805
H	-0.194022	0.557619	3.772078
H	0.713721	0.879523	2.573956
O	-2.222634	0.542021	-2.049184
H	-1.653141	-0.171956	-2.423821
H	-2.736216	0.118434	-1.349401
O	-0.912334	2.326831	-0.841899
H	0.092205	2.117415	-0.873192
H	-1.428809	1.623536	-1.394998
O	-2.681070	-0.585559	0.678695
H	-1.750208	-0.853015	0.640159
H	-3.148854	-1.284114	1.139392

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	F4	1.416662
B1	F3	1.419291
B1	F2	1.377328
B1	O5	1.464195
O5	H6	0.961149
H7	O9	0.970285
H8	O15	0.960117
O9	H13	0.987711
H10	O26	1.044319
O11	H12	0.974132
O11	H14	0.959153
O15	H16	0.972205
O17	H18	0.976222
O17	H19	0.970247
O20	H22	0.976595
O20	H21	0.959105
O23	H25	0.965862
O23	H24	0.987136
O26	H28	1.033097
O26	H27	1.026612
O29	H30	0.969289
O29	H31	0.958667

Total SCF energy

	Value	Units
Total Energy	-1010.56045214	Eh
Nuclear Repulsion	1107.84482874	Eh
Electronic Energy	-2118.40528088	Eh
One Electron Energy	-3608.12972166	Eh
Two Electron Energy	1489.72444078	Eh
Potential Energy	-2014.99452161	Eh
Kinetic Energy	1004.43406947	Eh
Virial Ratio	2.00609934

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.84696	9.37790	0.53095
y	11.19461	-12.44270	-1.24809
z	-6.96983	7.12329	0.15347
μ [Debye]			3.46952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56045214	Eh
Dispersion correction	-0.01364814	Eh
Final Single Point Energy	-1010.46232424	Eh
Nuclear Repulsion	1107.84482874	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF101_orca
B	1.200281	-1.185873	0.939880
F	0.914562	-2.007360	2.007854
F	2.100350	-1.834436	0.054641
F	0.013728	-0.908276	0.217440
O	1.755722	0.102787	1.357801
H	2.619917	-0.010288	1.762965
H	-2.370084	1.212082	1.364267
H	-0.634215	-2.090701	-2.117759
O	-1.855189	2.029269	1.456728
H	-1.266402	2.266986	0.138633
O	2.056639	-0.659091	-2.393323
H	2.181041	-1.160047	-1.567179
H	-1.179986	1.832718	2.150314
H	2.807400	-0.859355	-2.955681
O	-0.609171	-1.469719	-2.849657
H	0.310386	-1.154209	-2.857057
O	1.562455	1.759690	-0.881616
H	1.739269	1.288976	-0.044859
H	1.768494	1.106025	-1.568366
O	0.052419	1.268997	3.177702
H	-0.194520	0.557628	3.771768
H	0.713922	0.879323	2.574155
O	-2.222498	0.541809	-2.049030
H	-1.653584	-0.172451	-2.423975
H	-2.736310	0.118295	-1.349332
O	-0.912217	2.326815	-0.841996
H	0.092364	2.117600	-0.872836
H	-1.428458	1.623298	-1.395039
O	-2.681034	-0.585204	0.679360
H	-1.750264	-0.852990	0.640016
H	-3.148880	-1.284259	1.139212

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	F4	1.416647
B1	F3	1.419298
B1	F2	1.377332
B1	O5	1.464178
O5	H6	0.961133
H7	O9	0.970289
H8	O15	0.960167
O9	H13	0.987721
H10	O26	1.044347
O11	H12	0.974139
O11	H14	0.959163
O15	H16	0.972207
O17	H18	0.976216
O17	H19	0.970235
O20	H22	0.976576
O20	H21	0.959135
O23	H25	0.965890
O23	H24	0.987124
O26	H28	1.033101
O26	H27	1.026599
O29	H30	0.969325
O29	H31	0.958656

Total SCF energy

	Value	Units
Total Energy	-1010.56046198	Eh
Nuclear Repulsion	1107.85402759	Eh
Electronic Energy	-2118.41448957	Eh
One Electron Energy	-3608.15086128	Eh
Two Electron Energy	1489.73637171	Eh
Potential Energy	-2014.99453655	Eh
Kinetic Energy	1004.43407457	Eh
Virial Ratio	2.00609934

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.84467	9.37706	0.53239
y	11.19635	-12.44172	-1.24537
z	-6.96840	7.12234	0.15395
μ [Debye]			3.46476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56046198	Eh
Dispersion correction	-0.01364788	Eh
Final Single Point Energy	-1010.46233315	Eh
Nuclear Repulsion	1107.85402759	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF101_orca
B	1.200228	-1.185957	0.939773
F	0.914707	-2.007775	2.007542
F	2.100365	-1.834198	0.054349
F	0.013599	-0.908357	0.217478
O	1.755562	0.102628	1.358040
H	2.619760	-0.010501	1.763185
H	-2.369762	1.212082	1.364037
H	-0.634174	-2.091058	-2.118112
O	-1.855402	2.029562	1.456826
H	-1.266332	2.266836	0.138750
O	2.056962	-0.658264	-2.393133
H	2.180555	-1.160278	-1.567510
H	-1.179736	1.832986	2.149962
H	2.806815	-0.860067	-2.956150
O	-0.609086	-1.469313	-2.849342
H	0.310945	-1.155221	-2.857562
O	1.562488	1.759878	-0.881419
H	1.738686	1.289095	-0.044568
H	1.768751	1.106176	-1.568070
O	0.052257	1.269121	3.177954
H	-0.194288	0.557332	3.771655
H	0.713313	0.879897	2.573613
O	-2.222690	0.541751	-2.048984
H	-1.652806	-0.171763	-2.423876
H	-2.735616	0.117708	-1.348982
O	-0.912338	2.326786	-0.841949
H	0.092270	2.117660	-0.872950
H	-1.428569	1.623237	-1.394930
O	-2.681291	-0.585272	0.679311
H	-1.750299	-0.852358	0.640499
H	-3.148734	-1.284315	1.139592

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	F4	1.416637
B1	F3	1.419309
B1	F2	1.377330
B1	O5	1.464170
O5	H6	0.961134
H7	O9	0.970283
H8	O15	0.960153
O9	H13	0.987727
H10	O26	1.044354
O11	H12	0.974139
O11	H14	0.959162
O15	H16	0.972203
O17	H18	0.976218
O17	H19	0.970237
O20	H22	0.976585
O20	H21	0.959119
O23	H25	0.965872
O23	H24	0.987124
O26	H28	1.033085
O26	H27	1.026612
O29	H30	0.969323
O29	H31	0.958657

Total SCF energy

	Value	Units
Total Energy	-1010.56045955	Eh
Nuclear Repulsion	1107.84669980	Eh
Electronic Energy	-2118.40715936	Eh
One Electron Energy	-3608.13319277	Eh
Two Electron Energy	1489.72603341	Eh
Potential Energy	-2014.99442363	Eh
Kinetic Energy	1004.43396408	Eh
Virial Ratio	2.00609945

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.84343	9.37698	0.53355
y	11.19455	-12.44356	-1.24901
z	-6.96891	7.12047	0.15156
μ [Debye]			3.47370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56045955	Eh
Dispersion correction	-0.01364815	Eh
Final Single Point Energy	-1010.46232786	Eh
Nuclear Repulsion	1107.8466998	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF101_orca
B	1.200258	-1.186075	0.939534
F	0.914941	-2.008154	2.007140
F	2.100407	-1.834080	0.053914
F	0.013505	-0.908423	0.217453
O	1.755488	0.102439	1.358158
H	2.619671	-0.010726	1.763345
H	-2.370155	1.212613	1.363773
H	-0.633835	-2.090880	-2.117942
O	-1.855424	2.029850	1.456727
H	-1.266182	2.266547	0.138725
O	2.056845	-0.658284	-2.393403
H	2.180369	-1.160364	-1.567811
H	-1.179841	1.832807	2.149790
H	2.807184	-0.859346	-2.956023
O	-0.608949	-1.470083	-2.849937
H	0.310462	-1.154112	-2.857191
O	1.562629	1.759905	-0.881372
H	1.738732	1.289182	-0.044468
H	1.768717	1.106077	-1.567971
O	0.052170	1.269249	3.177786
H	-0.194358	0.558141	3.772286
H	0.713185	0.879353	2.573810
O	-2.222421	0.541515	-2.049135
H	-1.652776	-0.172440	-2.423598
H	-2.735997	0.118019	-1.349305
O	-0.912237	2.326568	-0.841974
H	0.092391	2.117532	-0.872890
H	-1.428286	1.622849	-1.394905
O	-2.681195	-0.585079	0.679790
H	-1.750380	-0.852635	0.640494
H	-3.148781	-1.283924	1.140240

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	F4	1.416642
B1	F3	1.419331
B1	F2	1.377317
B1	O5	1.464170
O5	H6	0.961143
H7	O9	0.970291
H8	O15	0.960117
O9	H13	0.987712
H10	O26	1.044342
O11	H12	0.974138
O11	H14	0.959154
O15	H16	0.972218
O17	H18	0.976218
O17	H19	0.970248
O20	H22	0.976600
O20	H21	0.959104
O23	H25	0.965853
O23	H24	0.987142
O26	H28	1.033083
O26	H27	1.026611
O29	H30	0.969302
O29	H31	0.958663

Total SCF energy

	Value	Units
Total Energy	-1010.56045330	Eh
Nuclear Repulsion	1107.83101041	Eh
Electronic Energy	-2118.39146372	Eh
One Electron Energy	-3608.09959436	Eh
Two Electron Energy	1489.70813065	Eh
Potential Energy	-2014.99448667	Eh
Kinetic Energy	1004.43403337	Eh
Virial Ratio	2.00609938

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.84484	9.37714	0.53230
y	11.19721	-12.44383	-1.24662
z	-6.96464	7.11914	0.15450
μ [Debye]			3.46774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5604533	Eh
Dispersion correction	-0.01364802	Eh
Final Single Point Energy	-1010.46232821	Eh
Nuclear Repulsion	1107.83101041	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF101_orca
B	1.200258	-1.186075	0.939534
F	0.914941	-2.008154	2.007140
F	2.100407	-1.834080	0.053914
F	0.013505	-0.908423	0.217453
O	1.755488	0.102439	1.358158
H	2.619671	-0.010726	1.763345
H	-2.370155	1.212613	1.363773
H	-0.633835	-2.090880	-2.117942
O	-1.855424	2.029850	1.456727
H	-1.266182	2.266547	0.138725
O	2.056845	-0.658284	-2.393403
H	2.180369	-1.160364	-1.567811
H	-1.179841	1.832807	2.149790
H	2.807184	-0.859346	-2.956023
O	-0.608949	-1.470083	-2.849937
H	0.310462	-1.154112	-2.857191
O	1.562629	1.759905	-0.881372
H	1.738732	1.289182	-0.044468
H	1.768717	1.106077	-1.567971
O	0.052170	1.269249	3.177786
H	-0.194358	0.558141	3.772286
H	0.713185	0.879353	2.573810
O	-2.222421	0.541515	-2.049135
H	-1.652776	-0.172440	-2.423598
H	-2.735997	0.118019	-1.349305
O	-0.912237	2.326568	-0.841974
H	0.092391	2.117532	-0.872890
H	-1.428286	1.622849	-1.394905
O	-2.681195	-0.585079	0.679790
H	-1.750380	-0.852635	0.640494
H	-3.148781	-1.283924	1.140240

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	F4	1.416642
B1	F3	1.419331
B1	F2	1.377317
B1	O5	1.464170
O5	H6	0.961143
H7	O9	0.970291
H8	O15	0.960117
O9	H13	0.987712
H10	O26	1.044342
O11	H12	0.974138
O11	H14	0.959154
O15	H16	0.972218
O17	H18	0.976218
O17	H19	0.970248
O20	H22	0.976600
O20	H21	0.959104
O23	H25	0.965853
O23	H24	0.987142
O26	H28	1.033083
O26	H27	1.026611
O29	H30	0.969302
O29	H31	0.958663

Total SCF energy

	Value	Units
Total Energy	-1010.56045781	Eh
Nuclear Repulsion	1107.83101041	Eh
Electronic Energy	-2118.39146822	Eh
One Electron Energy	-3608.09984248	Eh
Two Electron Energy	1489.70837426	Eh
Potential Energy	-2014.99461120	Eh
Kinetic Energy	1004.43415340	Eh
Virial Ratio	2.00609926

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.84484	9.37717	0.53233
y	11.19721	-12.44391	-1.24670
z	-6.96464	7.11908	0.15444
μ [Debye]			3.46793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56045781	Eh
Dispersion correction	-0.01364802	Eh
Final Single Point Energy	-1010.46233271	Eh
Nuclear Repulsion	1107.83101041	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF101_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497613
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges