/6H2O/6Agua-BF3/gas CONF83

Title:	/6H2O/6Agua-BF3/gas CONF83_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498696
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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 )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF83_orca
B	0.808146	0.446080	0.212192
F	-0.159381	0.589114	1.205842
F	0.697591	1.469332	-0.723280
F	2.070240	0.392404	0.780088
O	0.594285	-0.849164	-0.538151
H	0.615069	-1.703340	0.012914
H	-0.116574	-0.866181	-1.290958
H	-1.006716	2.505389	-0.592726
H	-2.737494	1.403248	-1.246157
H	1.972403	-0.747699	2.596573
O	-1.046410	-0.850511	-2.414741
H	-1.868730	-0.329554	-2.198814
O	0.743631	-2.899480	0.970157
H	1.469037	-3.486839	0.747625
H	-0.626075	-0.396184	-3.148923
H	0.981526	-2.479999	1.830011
O	-3.087467	0.641022	-1.762680
H	-3.675801	1.003972	-2.425955
O	-1.938517	2.627595	-0.370192
H	-1.978963	2.365756	0.553594
O	1.442227	-1.385298	3.089660
H	0.640918	-0.896710	3.298423

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	1.512087
B1	F4	1.385016
B1	F3	1.390818
B1	F2	1.394241
O5	H6	1.016721
O5	H7	1.035533
H8	O19	0.965768
H9	O17	0.985021
H10	O21	0.964756
O11	H12	0.997111
O11	H15	0.960270
O13	H16	0.985854
O13	H14	0.959544
O17	H18	0.958021
O19	H20	0.961029
O21	H22	0.961455

Total SCF energy

	Value	Units
Total Energy	-781.68913323	Eh
Nuclear Repulsion	671.34643212	Eh
Electronic Energy	-1453.03556535	Eh
One Electron Energy	-2421.66796546	Eh
Two Electron Energy	968.63240012	Eh
Potential Energy	-1558.70257301	Eh
Kinetic Energy	777.01343978	Eh
Virial Ratio	2.00601752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.98252	8.51840	-0.46412
y	-6.24190	5.92094	-0.32096
z	-3.44935	2.82571	-0.62365
μ [Debye]			2.13777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68913323	Eh
Dispersion correction	-0.0080155	Eh
Final Single Point Energy	-781.62167727	Eh
Nuclear Repulsion	671.34643212	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF83_orca
B	0.808053	0.445514	0.211458
F	-0.159772	0.588787	1.204712
F	0.697782	1.468596	-0.724095
F	2.069939	0.392280	0.779960
O	0.594743	-0.849844	-0.538751
H	0.615100	-1.703645	0.013080
H	-0.116513	-0.866885	-1.291080
H	-1.006207	2.503763	-0.592335
H	-2.737521	1.403869	-1.246145
H	1.970734	-0.747216	2.596590
O	-1.047323	-0.850292	-2.414525
H	-1.869609	-0.329176	-2.198751
O	0.745377	-2.899615	0.969922
H	1.471646	-3.486346	0.748258
H	-0.626835	-0.396173	-3.148619
H	0.982129	-2.479240	1.829692
O	-3.088263	0.641779	-1.762530
H	-3.675360	1.005390	-2.426516
O	-1.937750	2.627806	-0.369909
H	-1.979008	2.366032	0.553906
O	1.441673	-1.385012	3.090553
H	0.639924	-0.897418	3.299623

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	1.512041
B1	F4	1.385058
B1	F3	1.390725
B1	F2	1.394190
O5	H6	1.016813
O5	H7	1.035459
H8	O19	0.965729
H9	O17	0.985117
H10	O21	0.964722
O11	H12	0.997133
O11	H15	0.960171
O13	H16	0.985886
O13	H14	0.959612
O17	H18	0.958005
O19	H20	0.961073
O21	H22	0.961384

Total SCF energy

	Value	Units
Total Energy	-781.68914113	Eh
Nuclear Repulsion	671.34235433	Eh
Electronic Energy	-1453.03149546	Eh
One Electron Energy	-2421.65641128	Eh
Two Electron Energy	968.62491583	Eh
Potential Energy	-1558.70253956	Eh
Kinetic Energy	777.01339844	Eh
Virial Ratio	2.00601758

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.98212	8.51779	-0.46433
y	-6.23857	5.91680	-0.32177
z	-3.44339	2.82072	-0.62267
μ [Debye]			2.13701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68914113	Eh
Dispersion correction	-0.00801564	Eh
Final Single Point Energy	-781.62167704	Eh
Nuclear Repulsion	671.34235433	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF83_orca
B	0.808045	0.444817	0.210400
F	-0.159675	0.587395	1.203791
F	0.697159	1.467916	-0.724957
F	2.070089	0.392087	0.778700
O	0.595450	-0.850517	-0.539940
H	0.616893	-1.704335	0.012034
H	-0.116722	-0.867603	-1.291243
H	-1.005397	2.503757	-0.591791
H	-2.737945	1.404687	-1.246132
H	1.969535	-0.746546	2.599082
O	-1.048460	-0.850325	-2.414480
H	-1.870652	-0.329076	-2.198675
O	0.747365	-2.899055	0.969891
H	1.473351	-3.486316	0.748486
H	-0.627839	-0.396168	-3.148409
H	0.984017	-2.478922	1.829789
O	-3.088685	0.642870	-1.762998
H	-3.675826	1.006969	-2.426682
O	-1.937037	2.627248	-0.369483
H	-1.978374	2.365901	0.554458
O	1.439613	-1.384717	3.091605
H	0.638031	-0.897112	3.301046

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	1.511984
B1	F4	1.385099
B1	F3	1.390655
B1	F2	1.394144
O5	H6	1.016927
O5	H7	1.035344
H8	O19	0.965725
H9	O17	0.985157
H10	O21	0.964706
O11	H12	0.997132
O11	H15	0.960121
O13	H16	0.985870
O13	H14	0.959662
O17	H18	0.958008
O19	H20	0.961082
O21	H22	0.961331

Total SCF energy

	Value	Units
Total Energy	-781.68914921	Eh
Nuclear Repulsion	671.35250892	Eh
Electronic Energy	-1453.04165813	Eh
One Electron Energy	-2421.68247735	Eh
Two Electron Energy	968.64081922	Eh
Potential Energy	-1558.70316954	Eh
Kinetic Energy	777.01402033	Eh
Virial Ratio	2.00601679

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.98077	8.51809	-0.46267
y	-6.23214	5.91103	-0.32111
z	-3.43278	2.81537	-0.61740
μ [Debye]			2.12414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68914921	Eh
Dispersion correction	-0.00801487	Eh
Final Single Point Energy	-781.62169072	Eh
Nuclear Repulsion	671.35250892	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF83_orca
B	0.808177	0.444016	0.209960
F	-0.160023	0.586490	1.202906
F	0.697887	1.467327	-0.725307
F	2.069917	0.390604	0.778868
O	0.595721	-0.851187	-0.540658
H	0.617814	-1.705110	0.011196
H	-0.116931	-0.867965	-1.291381
H	-1.004946	2.503403	-0.591631
H	-2.738054	1.405891	-1.246521
H	1.967687	-0.745108	2.599137
O	-1.049436	-0.850405	-2.414414
H	-1.871296	-0.328836	-2.198265
O	0.749190	-2.898730	0.970008
H	1.476034	-3.484952	0.748873
H	-0.628894	-0.396199	-3.148455
H	0.984271	-2.478997	1.830536
O	-3.088961	0.644033	-1.763094
H	-3.676385	1.007981	-2.426651
O	-1.936505	2.627295	-0.368967
H	-1.977819	2.365036	0.554662
O	1.438998	-1.383927	3.092163
H	0.636489	-0.897708	3.301524

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	1.511991
B1	F4	1.385098
B1	F3	1.390703
B1	F2	1.394149
O5	H6	1.016964
O5	H7	1.035248
H8	O19	0.965780
H9	O17	0.985094
H10	O21	0.964716
O11	H12	0.997100
O11	H15	0.960195
O13	H16	0.985874
O13	H14	0.959614
O17	H18	0.958036
O19	H20	0.961029
O21	H22	0.961385

Total SCF energy

	Value	Units
Total Energy	-781.68915183	Eh
Nuclear Repulsion	671.36332592	Eh
Electronic Energy	-1453.05247774	Eh
One Electron Energy	-2421.70305550	Eh
Two Electron Energy	968.65057776	Eh
Potential Energy	-1558.70260960	Eh
Kinetic Energy	777.01345777	Eh
Virial Ratio	2.00601752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.98281	8.51879	-0.46403
y	-6.22501	5.90377	-0.32125
z	-3.42970	2.81260	-0.61711
μ [Debye]			2.12562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68915183	Eh
Dispersion correction	-0.00801513	Eh
Final Single Point Energy	-781.62167838	Eh
Nuclear Repulsion	671.36332592	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF83_orca
B	0.808276	0.443647	0.209613
F	-0.159972	0.586321	1.202529
F	0.697851	1.466823	-0.725838
F	2.070020	0.390591	0.778519
O	0.595828	-0.851691	-0.540873
H	0.618036	-1.705403	0.011275
H	-0.117036	-0.868566	-1.291353
H	-1.004876	2.502762	-0.591392
H	-2.738264	1.405559	-1.245715
H	1.967327	-0.745196	2.599977
O	-1.049904	-0.850386	-2.414299
H	-1.871591	-0.328564	-2.198231
O	0.750116	-2.898920	0.969947
H	1.477336	-3.484678	0.749008
H	-0.629294	-0.396238	-3.148400
H	0.984996	-2.478415	1.830151
O	-3.089501	0.644442	-1.763117
H	-3.675801	1.009350	-2.427144
O	-1.936408	2.627300	-0.368972
H	-1.977949	2.365516	0.554772
O	1.438131	-1.383894	3.092623
H	0.635610	-0.897406	3.301410

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	1.512040
B1	F4	1.385087
B1	F3	1.390738
B1	F2	1.394182
O5	H6	1.016949
O5	H7	1.035220
H8	O19	0.965781
H9	O17	0.985074
H10	O21	0.964719
O11	H12	0.997072
O11	H15	0.960243
O13	H16	0.985872
O13	H14	0.959570
O17	H18	0.958038
O19	H20	0.961020
O21	H22	0.961407

Total SCF energy

	Value	Units
Total Energy	-781.68915316	Eh
Nuclear Repulsion	671.34864665	Eh
Electronic Energy	-1453.03779981	Eh
One Electron Energy	-2421.67227987	Eh
Two Electron Energy	968.63448006	Eh
Potential Energy	-1558.70243019	Eh
Kinetic Energy	777.01327703	Eh
Virial Ratio	2.00601776

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.98216	8.52025	-0.46191
y	-6.22204	5.90162	-0.32041
z	-3.42605	2.81036	-0.61568
μ [Debye]			2.11915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68915316	Eh
Dispersion correction	-0.00801502	Eh
Final Single Point Energy	-781.62168627	Eh
Nuclear Repulsion	671.34864665	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF83_orca
B	0.808309	0.443145	0.209112
F	-0.160087	0.585477	1.201970
F	0.697547	1.466364	-0.726250
F	2.070011	0.390624	0.778103
O	0.596232	-0.852235	-0.541481
H	0.618949	-1.705795	0.010941
H	-0.117191	-0.869288	-1.291363
H	-1.004471	2.502540	-0.590983
H	-2.737866	1.406626	-1.246428
H	1.966022	-0.744181	2.600750
O	-1.050623	-0.850480	-2.414131
H	-1.872164	-0.328453	-2.198103
O	0.751490	-2.898970	0.969611
H	1.479102	-3.484649	0.749676
H	-0.629979	-0.396348	-3.148183
H	0.985344	-2.477930	1.829847
O	-3.089843	0.645224	-1.762918
H	-3.676099	1.009879	-2.427097
O	-1.935937	2.627532	-0.368669
H	-1.977717	2.365582	0.555041
O	1.437323	-1.383751	3.092780
H	0.634578	-0.897960	3.302261

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	1.512077
B1	F4	1.385064
B1	F3	1.390736
B1	F2	1.394208
O5	H6	1.016981
O5	H7	1.035174
H8	O19	0.965751
H9	O17	0.985080
H10	O21	0.964710
O11	H12	0.997051
O11	H15	0.960213
O13	H16	0.985885
O13	H14	0.959589
O17	H18	0.958020
O19	H20	0.961043
O21	H22	0.961392

Total SCF energy

	Value	Units
Total Energy	-781.68915375	Eh
Nuclear Repulsion	671.35018747	Eh
Electronic Energy	-1453.03934122	Eh
One Electron Energy	-2421.67607646	Eh
Two Electron Energy	968.63673524	Eh
Potential Energy	-1558.70250172	Eh
Kinetic Energy	777.01334797	Eh
Virial Ratio	2.00601766

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.98169	8.52033	-0.46137
y	-6.21833	5.89773	-0.32060
z	-3.42110	2.80785	-0.61325
μ [Debye]			2.11401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68915375	Eh
Dispersion correction	-0.00801482	Eh
Final Single Point Energy	-781.62168611	Eh
Nuclear Repulsion	671.35018747	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF83_orca
B	0.808238	0.442905	0.208864
F	-0.160385	0.585100	1.201519
F	0.697729	1.466235	-0.726390
F	2.069785	0.390224	0.778143
O	0.596413	-0.852452	-0.541837
H	0.619421	-1.706017	0.010646
H	-0.117332	-0.869507	-1.291360
H	-1.004193	2.502458	-0.591023
H	-2.738308	1.406567	-1.245630
H	1.965134	-0.743668	2.600784
O	-1.051052	-0.850752	-2.414048
H	-1.872518	-0.328676	-2.197913
O	0.752445	-2.898851	0.969625
H	1.480333	-3.484285	0.749831
H	-0.630454	-0.396567	-3.148043
H	0.985798	-2.478037	1.830128
O	-3.089866	0.645693	-1.763238
H	-3.675903	1.010996	-2.427238
O	-1.935611	2.627637	-0.368635
H	-1.977394	2.365738	0.555103
O	1.436958	-1.383445	3.093101
H	0.633693	-0.898341	3.302094

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	1.512075
B1	F4	1.385047
B1	F3	1.390725
B1	F2	1.394207
O5	H6	1.017025
O5	H7	1.035136
H8	O19	0.965746
H9	O17	0.985109
H10	O21	0.964707
O11	H12	0.997038
O11	H15	0.960175
O13	H16	0.985902
O13	H14	0.959616
O17	H18	0.958009
O19	H20	0.961056
O21	H22	0.961373

Total SCF energy

	Value	Units
Total Energy	-781.68916151	Eh
Nuclear Repulsion	671.35365584	Eh
Electronic Energy	-1453.04281736	Eh
One Electron Energy	-2421.68246777	Eh
Two Electron Energy	968.63965041	Eh
Potential Energy	-1558.70254431	Eh
Kinetic Energy	777.01338280	Eh
Virial Ratio	2.00601763

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.98166	8.51966	-0.46200
y	-6.21621	5.89545	-0.32077
z	-3.41876	2.80656	-0.61219
μ [Debye]			2.11308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68916151	Eh
Dispersion correction	-0.00801488	Eh
Final Single Point Energy	-781.62168759	Eh
Nuclear Repulsion	671.35365584	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF83_orca
B	0.808238	0.442905	0.208864
F	-0.160385	0.585100	1.201519
F	0.697729	1.466235	-0.726390
F	2.069785	0.390224	0.778143
O	0.596413	-0.852452	-0.541837
H	0.619421	-1.706017	0.010646
H	-0.117332	-0.869507	-1.291360
H	-1.004193	2.502458	-0.591023
H	-2.738308	1.406567	-1.245630
H	1.965134	-0.743668	2.600784
O	-1.051052	-0.850752	-2.414048
H	-1.872518	-0.328676	-2.197913
O	0.752445	-2.898851	0.969625
H	1.480333	-3.484285	0.749831
H	-0.630454	-0.396567	-3.148043
H	0.985798	-2.478037	1.830128
O	-3.089866	0.645693	-1.763238
H	-3.675903	1.010996	-2.427238
O	-1.935611	2.627637	-0.368635
H	-1.977394	2.365738	0.555103
O	1.436958	-1.383445	3.093101
H	0.633693	-0.898341	3.302094

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	1.512075
B1	F4	1.385047
B1	F3	1.390725
B1	F2	1.394207
O5	H6	1.017025
O5	H7	1.035136
H8	O19	0.965746
H9	O17	0.985109
H10	O21	0.964707
O11	H12	0.997038
O11	H15	0.960175
O13	H16	0.985902
O13	H14	0.959616
O17	H18	0.958009
O19	H20	0.961056
O21	H22	0.961373

Total SCF energy

	Value	Units
Total Energy	-781.68915753	Eh
Nuclear Repulsion	671.35365584	Eh
Electronic Energy	-1453.04281338	Eh
One Electron Energy	-2421.68238751	Eh
Two Electron Energy	968.63957414	Eh
Potential Energy	-1558.70247249	Eh
Kinetic Energy	777.01331496	Eh
Virial Ratio	2.00601771

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.98166	8.51976	-0.46189
y	-6.21621	5.89544	-0.32077
z	-3.41876	2.80656	-0.61220
μ [Debye]			2.11295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68915753	Eh
Dispersion correction	-0.00801488	Eh
Final Single Point Energy	-781.62168361	Eh
Nuclear Repulsion	671.35365584	Eh

Report data

This HTML file

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