/6H2O/6Agua-BF3/gas CONF102

Title:	/6H2O/6Agua-BF3/gas CONF102_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498584
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 CONF102_orca
B	0.468650	0.689159	0.368813
F	-0.818487	1.133802	0.625222
F	1.307817	1.758720	0.067081
F	0.973914	-0.045695	1.431081
O	0.454113	-0.218788	-0.844146
H	0.046884	-1.160865	-0.746017
H	0.064511	0.229432	-1.667774
H	2.112713	2.886000	-2.874656
H	-1.619779	-0.313047	2.959526
H	-1.322965	-3.913467	1.972107
O	-0.504843	1.062415	-2.838810
H	0.109084	1.834758	-2.859937
O	-0.585446	-2.502854	-0.728166
H	-1.284468	-2.597123	-1.376301
H	-1.359671	1.426713	-2.592894
H	-0.977293	-2.774119	0.148320
O	-1.028331	-1.052773	3.109134
H	-0.198924	-0.751847	2.719426
O	1.255211	3.047923	-2.474388
H	1.370162	2.858184	-1.532500
O	-1.670695	-3.126570	1.549784
H	-1.497136	-2.382231	2.174087

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	F3	1.392553
B1	F4	1.386981
B1	O5	1.515206
B1	F2	1.385704
O5	H6	1.031006
O5	H7	1.015408
H8	O19	0.960075
H9	O17	0.958847
H10	O21	0.958373
O11	H15	0.961207
O11	H12	0.986847
O13	H16	0.997676
O13	H14	0.957913
O17	H18	0.964544
O19	H20	0.967661
O21	H22	0.986873

Total SCF energy

	Value	Units
Total Energy	-781.68829213	Eh
Nuclear Repulsion	663.27041141	Eh
Electronic Energy	-1444.95870354	Eh
One Electron Energy	-2405.43208639	Eh
Two Electron Energy	960.47338285	Eh
Potential Energy	-1558.73283508	Eh
Kinetic Energy	777.04454295	Eh
Virial Ratio	2.00597617

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.79363	5.22368	-0.56995
y	-8.11101	7.61367	-0.49734
z	-5.95038	5.07507	-0.87531
μ [Debye]			2.94055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68829213	Eh
Dispersion correction	-0.00782776	Eh
Final Single Point Energy	-781.62002981	Eh
Nuclear Repulsion	663.27041141	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF102_orca
B	0.466522	0.687871	0.366967
F	-0.822478	1.122759	0.625193
F	1.299938	1.761943	0.068964
F	0.975827	-0.048432	1.427188
O	0.456276	-0.219113	-0.849059
H	0.051299	-1.163228	-0.752121
H	0.063914	0.231863	-1.670958
H	2.116293	2.886295	-2.870045
H	-1.626424	-0.315776	2.966708
H	-1.322213	-3.913802	1.973354
O	-0.506141	1.064928	-2.840705
H	0.113753	1.833000	-2.865950
O	-0.586043	-2.501782	-0.729304
H	-1.289269	-2.597122	-1.374758
H	-1.357096	1.433843	-2.589294
H	-0.975570	-2.770929	0.149827
O	-1.026408	-1.051466	3.112745
H	-0.198301	-0.746952	2.716899
O	1.256703	3.045398	-2.474526
H	1.368647	2.856677	-1.532508
O	-1.669326	-3.125536	1.552248
H	-1.494881	-2.382714	2.178112

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	F3	1.391768
B1	F4	1.387661
B1	O5	1.517051
B1	F2	1.384677
O5	H6	1.031870
O5	H7	1.016290
H8	O19	0.959502
H9	O17	0.960513
H10	O21	0.958739
O11	H15	0.960953
O11	H12	0.987340
O13	H16	0.998520
O13	H14	0.959285
O17	H18	0.967049
O19	H20	0.967236
O21	H22	0.986875

Total SCF energy

	Value	Units
Total Energy	-781.68838143	Eh
Nuclear Repulsion	663.25237509	Eh
Electronic Energy	-1444.94075652	Eh
One Electron Energy	-2405.40938533	Eh
Two Electron Energy	960.46862881	Eh
Potential Energy	-1558.71828160	Eh
Kinetic Energy	777.02990017	Eh
Virial Ratio	2.00599524

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.77061	5.20351	-0.56710
y	-8.08504	7.59894	-0.48611
z	-5.93784	5.06545	-0.87239
μ [Debye]			2.91917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68838143	Eh
Dispersion correction	-0.0078274	Eh
Final Single Point Energy	-781.62009714	Eh
Nuclear Repulsion	663.25237509	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF102_orca
B	0.461916	0.685590	0.363917
F	-0.829579	1.107222	0.624416
F	1.285887	1.766600	0.069345
F	0.978040	-0.051025	1.422086
O	0.457843	-0.220112	-0.856346
H	0.049913	-1.163946	-0.758830
H	0.063712	0.234554	-1.676520
H	2.127185	2.883511	-2.862252
H	-1.634680	-0.322223	2.980918
H	-1.319759	-3.913335	1.975228
O	-0.506870	1.070099	-2.842810
H	0.116601	1.835624	-2.870222
O	-0.585788	-2.501496	-0.731144
H	-1.294335	-2.597101	-1.371999
H	-1.354811	1.441351	-2.585296
H	-0.972572	-2.768665	0.150473
O	-1.021843	-1.050336	3.117964
H	-0.199683	-0.737659	2.712108
O	1.263196	3.041104	-2.476451
H	1.366385	2.853991	-1.533292
O	-1.665634	-3.123688	1.555178
H	-1.490108	-2.382344	2.182486

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	F3	1.390785
B1	F4	1.388779
B1	O5	1.519656
B1	F2	1.383327
O5	H6	1.032831
O5	H7	1.017225
H8	O19	0.959247
H9	O17	0.961509
H10	O21	0.958965
O11	H15	0.960805
O11	H12	0.987672
O13	H16	0.999114
O13	H14	0.960143
O17	H18	0.968728
O19	H20	0.967062
O21	H22	0.986872

Total SCF energy

	Value	Units
Total Energy	-781.68846525	Eh
Nuclear Repulsion	663.28236833	Eh
Electronic Energy	-1444.97083358	Eh
One Electron Energy	-2405.47643657	Eh
Two Electron Energy	960.50560299	Eh
Potential Energy	-1558.70786882	Eh
Kinetic Energy	777.01940357	Eh
Virial Ratio	2.00600894

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.73554	5.16032	-0.57521
y	-8.04930	7.57768	-0.47162
z	-5.90876	5.04850	-0.86027
μ [Debye]			2.89067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68846525	Eh
Dispersion correction	-0.00782836	Eh
Final Single Point Energy	-781.62013973	Eh
Nuclear Repulsion	663.28236833	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF102_orca
B	0.456843	0.684005	0.361992
F	-0.836964	1.095811	0.623797
F	1.272808	1.770961	0.068305
F	0.978706	-0.050663	1.419401
O	0.458670	-0.220673	-0.860541
H	0.049969	-1.164650	-0.763211
H	0.064589	0.235152	-1.680396
H	2.134560	2.879093	-2.857901
H	-1.637013	-0.326040	2.991379
H	-1.316964	-3.913042	1.975764
O	-0.507071	1.073580	-2.843483
H	0.119882	1.836333	-2.873325
O	-0.587140	-2.500704	-0.731983
H	-1.298746	-2.596008	-1.369369
H	-1.352668	1.448256	-2.583015
H	-0.971167	-2.767439	0.150837
O	-1.018601	-1.050369	3.120491
H	-0.201088	-0.732564	2.709634
O	1.268608	3.039136	-2.477360
H	1.366170	2.852611	-1.533434
O	-1.662815	-3.122836	1.556852
H	-1.485553	-2.382246	2.184512

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	F3	1.390512
B1	F4	1.389313
B1	O5	1.520866
B1	F2	1.382774
O5	H6	1.033248
O5	H7	1.017467
H8	O19	0.959322
H9	O17	0.961122
H10	O21	0.958919
O11	H15	0.960864
O11	H12	0.987802
O13	H16	0.998997
O13	H14	0.960066
O17	H18	0.968572
O19	H20	0.967112
O21	H22	0.986840

Total SCF energy

	Value	Units
Total Energy	-781.68850912	Eh
Nuclear Repulsion	663.36843326	Eh
Electronic Energy	-1445.05694238	Eh
One Electron Energy	-2405.64942291	Eh
Two Electron Energy	960.59248053	Eh
Potential Energy	-1558.70706130	Eh
Kinetic Energy	777.01855218	Eh
Virial Ratio	2.00601010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.68908	5.11510	-0.57397
y	-8.03219	7.56471	-0.46748
z	-5.88927	5.03794	-0.85133
μ [Debye]			2.86756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68850912	Eh
Dispersion correction	-0.00783032	Eh
Final Single Point Energy	-781.62015253	Eh
Nuclear Repulsion	663.36843326	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF102_orca
B	0.451435	0.683532	0.360661
F	-0.844378	1.087123	0.624200
F	1.260047	1.775815	0.065636
F	0.979104	-0.047659	1.417742
O	0.457744	-0.220720	-0.862519
H	0.047307	-1.163952	-0.764881
H	0.064196	0.235306	-1.682382
H	2.141924	2.872964	-2.855258
H	-1.636200	-0.329474	2.998926
H	-1.312621	-3.912777	1.976784
O	-0.505427	1.076555	-2.844558
H	0.121760	1.838814	-2.873876
O	-0.589133	-2.500010	-0.732703
H	-1.302687	-2.594371	-1.367489
H	-1.350699	1.451831	-2.583903
H	-0.970613	-2.767374	0.150630
O	-1.015676	-1.051871	3.122269
H	-0.201575	-0.730898	2.708998
O	1.275212	3.038383	-2.478434
H	1.367646	2.851763	-1.533900
O	-1.659655	-3.123209	1.557941
H	-1.482699	-2.382082	2.185052

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	F3	1.390674
B1	F4	1.389423
B1	O5	1.521145
B1	F2	1.382559
O5	H6	1.033285
O5	H7	1.017357
H8	O19	0.959453
H9	O17	0.960271
H10	O21	0.958791
O11	H15	0.960863
O11	H12	0.987553
O13	H16	0.998643
O13	H14	0.959696
O17	H18	0.967769
O19	H20	0.967221
O21	H22	0.986839

Total SCF energy

	Value	Units
Total Energy	-781.68854341	Eh
Nuclear Repulsion	663.43431220	Eh
Electronic Energy	-1445.12285561	Eh
One Electron Energy	-2405.77644197	Eh
Two Electron Energy	960.65358636	Eh
Potential Energy	-1558.71333445	Eh
Kinetic Energy	777.02479104	Eh
Virial Ratio	2.00600206

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.64302	5.06809	-0.57493
y	-8.03057	7.56072	-0.46985
z	-5.87284	5.03128	-0.84156
μ [Debye]			2.85263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68854341	Eh
Dispersion correction	-0.00783192	Eh
Final Single Point Energy	-781.62015873	Eh
Nuclear Repulsion	663.4343122	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF102_orca
B	0.439768	0.684435	0.358685
F	-0.860768	1.068732	0.627860
F	1.230743	1.789446	0.058636
F	0.982659	-0.036688	1.414774
O	0.455020	-0.219552	-0.864310
H	0.041655	-1.161438	-0.767142
H	0.064757	0.236305	-1.685385
H	2.158539	2.856615	-2.849261
H	-1.635724	-0.339576	3.017379
H	-1.303104	-3.914868	1.977195
O	-0.502092	1.081350	-2.847616
H	0.129715	1.839493	-2.878409
O	-0.595864	-2.497448	-0.734612
H	-1.314456	-2.588767	-1.363382
H	-1.344892	1.462674	-2.587223
H	-0.970218	-2.767270	0.150494
O	-1.008356	-1.057668	3.125807
H	-0.202547	-0.726491	2.706933
O	1.289860	3.036622	-2.482700
H	1.368867	2.852400	-1.536057
O	-1.652987	-3.125829	1.560088
H	-1.475561	-2.384820	2.187167

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	F3	1.391661
B1	F4	1.389271
B1	O5	1.520902
B1	F2	1.382582
O5	H6	1.033180
O5	H7	1.016993
H8	O19	0.959882
H9	O17	0.959689
H10	O21	0.958634
O11	H15	0.961002
O11	H12	0.987375
O13	H16	0.998177
O13	H14	0.959200
O17	H18	0.966676
O19	H20	0.967633
O21	H22	0.986814

Total SCF energy

	Value	Units
Total Energy	-781.68858121	Eh
Nuclear Repulsion	663.43270326	Eh
Electronic Energy	-1445.12128447	Eh
One Electron Energy	-2405.76473292	Eh
Two Electron Energy	960.64344845	Eh
Potential Energy	-1558.71506357	Eh
Kinetic Energy	777.02648236	Eh
Virial Ratio	2.00599992

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.54172	4.96705	-0.57466
y	-8.04644	7.56803	-0.47841
z	-5.84336	5.02499	-0.81836
μ [Debye]			2.81765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68858121	Eh
Dispersion correction	-0.00783266	Eh
Final Single Point Energy	-781.62015146	Eh
Nuclear Repulsion	663.43270326	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF102_orca
B	0.444052	0.686383	0.361155
F	-0.854499	1.077009	0.630998
F	1.239924	1.787281	0.059428
F	0.984482	-0.035678	1.417162
O	0.453989	-0.218386	-0.860247
H	0.041545	-1.160493	-0.763584
H	0.064008	0.236856	-1.681703
H	2.153719	2.859477	-2.851974
H	-1.635555	-0.338244	3.010299
H	-1.304827	-3.916722	1.975957
O	-0.501177	1.078143	-2.847930
H	0.128180	1.838242	-2.878379
O	-0.596213	-2.497020	-0.733964
H	-1.312838	-2.588111	-1.365232
H	-1.345787	1.457456	-2.590915
H	-0.972517	-2.768076	0.150162
O	-1.010885	-1.058167	3.123916
H	-0.201973	-0.729405	2.708406
O	1.285897	3.037250	-2.483300
H	1.367963	2.854114	-1.536974
O	-1.655015	-3.127541	1.559178
H	-1.477458	-2.386704	2.186468

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	F3	1.391556
B1	F4	1.388736
B1	O5	1.520042
B1	F2	1.382620
O5	H6	1.032966
O5	H7	1.016917
H8	O19	0.959499
H9	O17	0.959901
H10	O21	0.958719
O11	H15	0.960886
O11	H12	0.987303
O13	H16	0.998376
O13	H14	0.959348
O17	H18	0.966991
O19	H20	0.967371
O21	H22	0.986843

Total SCF energy

	Value	Units
Total Energy	-781.68854958	Eh
Nuclear Repulsion	663.33226380	Eh
Electronic Energy	-1445.02081338	Eh
One Electron Energy	-2405.56567608	Eh
Two Electron Energy	960.54486270	Eh
Potential Energy	-1558.71706157	Eh
Kinetic Energy	777.02851200	Eh
Virial Ratio	2.00599725

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.58257	5.00560	-0.57696
y	-8.06447	7.58393	-0.48053
z	-5.86703	5.04031	-0.82671
μ [Debye]			2.83869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68854958	Eh
Dispersion correction	-0.00782949	Eh
Final Single Point Energy	-781.62015494	Eh
Nuclear Repulsion	663.3322638	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF102_orca
B	0.444052	0.686383	0.361155
F	-0.854499	1.077009	0.630998
F	1.239924	1.787281	0.059428
F	0.984482	-0.035678	1.417162
O	0.453989	-0.218386	-0.860247
H	0.041545	-1.160493	-0.763584
H	0.064008	0.236856	-1.681703
H	2.153719	2.859477	-2.851974
H	-1.635555	-0.338244	3.010299
H	-1.304827	-3.916722	1.975957
O	-0.501177	1.078143	-2.847930
H	0.128180	1.838242	-2.878379
O	-0.596213	-2.497020	-0.733964
H	-1.312838	-2.588111	-1.365232
H	-1.345787	1.457456	-2.590915
H	-0.972517	-2.768076	0.150162
O	-1.010885	-1.058167	3.123916
H	-0.201973	-0.729405	2.708406
O	1.285897	3.037250	-2.483300
H	1.367963	2.854114	-1.536974
O	-1.655015	-3.127541	1.559178
H	-1.477458	-2.386704	2.186468

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	F3	1.391556
B1	F4	1.388736
B1	O5	1.520042
B1	F2	1.382620
O5	H6	1.032966
O5	H7	1.016917
H8	O19	0.959499
H9	O17	0.959901
H10	O21	0.958719
O11	H15	0.960886
O11	H12	0.987303
O13	H16	0.998376
O13	H14	0.959348
O17	H18	0.966991
O19	H20	0.967371
O21	H22	0.986843

Total SCF energy

	Value	Units
Total Energy	-781.68854639	Eh
Nuclear Repulsion	663.33226380	Eh
Electronic Energy	-1445.02081019	Eh
One Electron Energy	-2405.56548419	Eh
Two Electron Energy	960.54467399	Eh
Potential Energy	-1558.71686764	Eh
Kinetic Energy	777.02832124	Eh
Virial Ratio	2.00599750

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.58257	5.00565	-0.57692
y	-8.06447	7.58388	-0.48059
z	-5.86703	5.04034	-0.82668
μ [Debye]			2.83863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68854639	Eh
Dispersion correction	-0.00782949	Eh
Final Single Point Energy	-781.62015176	Eh
Nuclear Repulsion	663.3322638	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