/6H2O/6Agua-BF3/water CONF47

Title:	/6H2O/6Agua-BF3/water CONF47_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498131
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 )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF47_orca
B	1.111898	0.490050	-0.040265
F	0.131665	0.861875	0.887946
F	1.198381	1.419183	-1.059815
F	2.323977	0.351189	0.624091
O	0.781571	-0.832446	-0.682326
H	0.727372	-1.641511	-0.049924
H	-0.015476	-0.870083	-1.358920
H	-1.414136	3.214237	-0.855130
H	-2.668234	1.447960	-1.221999
H	1.670470	-0.931703	3.012666
O	-1.103843	-1.028246	-2.295535
H	-1.817871	-0.362649	-2.095449
O	0.646067	-2.800424	0.888744
H	1.425524	-3.358723	0.765411
H	-0.797196	-0.821629	-3.187672
H	0.756949	-2.387041	1.777650
O	-3.021634	0.695492	-1.743580
H	-3.607257	0.229427	-1.130297
O	-2.013153	2.749165	-0.263534
H	-1.429418	2.245522	0.316680
O	0.947828	-1.535684	3.217364
H	0.170840	-0.969274	3.271086

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	1.389168
B1	F3	1.382118
B1	O5	1.506769
B1	F2	1.400245
O5	H6	1.028327
O5	H7	1.046174
H8	O19	0.961821
H9	O17	0.981400
H10	O21	0.963798
O11	H12	0.996439
O11	H15	0.965728
O13	H16	0.986577
O13	H14	0.966676
O17	H18	0.967619
O19	H20	0.964910
O21	H22	0.963025

Solvation input


CPCM Dielectric	-0.06344850Eh
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	-781.72480402	Eh
Nuclear Repulsion	659.23077789	Eh
Electronic Energy	-1440.95558191	Eh
One Electron Energy	-2397.72395056	Eh
Two Electron Energy	956.76836865	Eh
Potential Energy	-1558.65111101	Eh
Kinetic Energy	776.92630699	Eh
Virial Ratio	2.00617626

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.47718	10.78202	-0.69516
y	-7.10789	6.20073	-0.90716
z	-0.81465	1.10716	0.29250
μ [Debye]			2.99861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72480402	Eh
Dispersion correction	-0.00763809	Eh
Final Single Point Energy	-781.6635454	Eh
CPCM Dielectric	-0.0634485	Eh
Nuclear Repulsion	659.23077789	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF47_orca
B	1.105128	0.492257	-0.040860
F	0.112866	0.861750	0.875537
F	1.201967	1.431670	-1.052118
F	2.310461	0.348316	0.632391
O	0.776684	-0.829617	-0.678525
H	0.723251	-1.641550	-0.046441
H	-0.018609	-0.867376	-1.356401
H	-1.412627	3.207806	-0.860096
H	-2.670626	1.442457	-1.221479
H	1.675760	-0.928650	3.009853
O	-1.103143	-1.023482	-2.296044
H	-1.822752	-0.363574	-2.096850
O	0.642438	-2.805113	0.885879
H	1.426450	-3.351548	0.759547
H	-0.791053	-0.809156	-3.182397
H	0.750917	-2.394265	1.779383
O	-3.028446	0.690860	-1.744076
H	-3.612802	0.227990	-1.134204
O	-1.998048	2.735958	-0.258376
H	-1.398045	2.235759	0.306995
O	0.955680	-1.531746	3.224102
H	0.178869	-0.964072	3.271419

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	1.388097
B1	F3	1.383661
B1	O5	1.503942
B1	F2	1.400319
O5	H6	1.030350
O5	H7	1.045673
H8	O19	0.963029
H9	O17	0.982874
H10	O21	0.963402
O11	H12	0.996491
O11	H15	0.963824
O13	H16	0.989400
O13	H14	0.963964
O17	H18	0.963153
O19	H20	0.964286
O21	H22	0.963290

Solvation input


CPCM Dielectric	-0.06310263Eh
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	-781.72534073	Eh
Nuclear Repulsion	659.72431393	Eh
Electronic Energy	-1441.44965465	Eh
One Electron Energy	-2398.66900422	Eh
Two Electron Energy	957.21934957	Eh
Potential Energy	-1558.65588369	Eh
Kinetic Energy	776.93054296	Eh
Virial Ratio	2.00617146

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.39948	10.73243	-0.66705
y	-7.12040	6.20915	-0.91125
z	-0.84170	1.09868	0.25698
μ [Debye]			2.94385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72534073	Eh
Dispersion correction	-0.00765336	Eh
Final Single Point Energy	-781.66380963	Eh
CPCM Dielectric	-0.06310263	Eh
Nuclear Repulsion	659.72431393	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF47_orca
B	1.096078	0.492341	-0.035723
F	0.091699	0.865482	0.867539
F	1.208030	1.438100	-1.041960
F	2.292684	0.345017	0.649852
O	0.769063	-0.826112	-0.672444
H	0.716221	-1.641027	-0.040956
H	-0.025491	-0.863013	-1.351059
H	-1.406727	3.196020	-0.870488
H	-2.674382	1.432408	-1.217673
H	1.684202	-0.926122	3.004611
O	-1.103114	-1.014320	-2.297796
H	-1.829297	-0.361824	-2.097277
O	0.637187	-2.806888	0.883726
H	1.425323	-3.343529	0.747976
H	-0.782618	-0.786472	-3.177110
H	0.752427	-2.399613	1.778683
O	-3.038854	0.686473	-1.744884
H	-3.624759	0.223540	-1.139664
O	-1.977844	2.719643	-0.257655
H	-1.361277	2.217014	0.288461
O	0.965382	-1.526699	3.229937
H	0.190374	-0.955773	3.271219

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	1.386933
B1	F3	1.385462
B1	O5	1.500224
B1	F2	1.401390
O5	H6	1.032306
O5	H7	1.045560
H8	O19	0.963677
H9	O17	0.983469
H10	O21	0.963414
O11	H12	0.996645
O11	H15	0.963237
O13	H16	0.990001
O13	H14	0.963104
O17	H18	0.961188
O19	H20	0.964901
O21	H22	0.963482

Solvation input


CPCM Dielectric	-0.06286715Eh
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	-781.72588142	Eh
Nuclear Repulsion	660.48070865	Eh
Electronic Energy	-1442.20659007	Eh
One Electron Energy	-2400.12931952	Eh
Two Electron Energy	957.92272945	Eh
Potential Energy	-1558.65927612	Eh
Kinetic Energy	776.93339470	Eh
Virial Ratio	2.00616847

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.30321	10.67403	-0.62918
y	-7.13132	6.19581	-0.93551
z	-0.91742	1.12596	0.20853
μ [Debye]			2.91424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72588142	Eh
Dispersion correction	-0.00767907	Eh
Final Single Point Energy	-781.66393293	Eh
CPCM Dielectric	-0.06286715	Eh
Nuclear Repulsion	660.48070865	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF47_orca
B	1.088292	0.491423	-0.026567
F	0.075404	0.872647	0.866277
F	1.216131	1.438781	-1.031333
F	2.275818	0.340441	0.672503
O	0.759754	-0.822081	-0.664759
H	0.706099	-1.640187	-0.034873
H	-0.033600	-0.856397	-1.345586
H	-1.398246	3.180401	-0.885387
H	-2.680057	1.422237	-1.215391
H	1.695960	-0.925974	2.998391
O	-1.103680	-1.002228	-2.300138
H	-1.837261	-0.358401	-2.097236
O	0.633427	-2.807218	0.881044
H	1.427306	-3.333872	0.737722
H	-0.773846	-0.757110	-3.171701
H	0.750463	-2.404393	1.777056
O	-3.051629	0.681995	-1.745548
H	-3.639926	0.218875	-1.142860
O	-1.958032	2.703102	-0.262968
H	-1.329868	2.193403	0.264261
O	0.977085	-1.522861	3.233356
H	0.204696	-0.947983	3.271145

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	1.386258
B1	F3	1.386861
B1	O5	1.496836
B1	F2	1.403013
O5	H6	1.033892
O5	H7	1.045999
H8	O19	0.963629
H9	O17	0.983408
H10	O21	0.963465
O11	H12	0.996907
O11	H15	0.963585
O13	H16	0.989345
O13	H14	0.963405
O17	H18	0.961148
O19	H20	0.965585
O21	H22	0.963586

Solvation input


CPCM Dielectric	-0.06267759Eh
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	-781.72635639	Eh
Nuclear Repulsion	661.23901457	Eh
Electronic Energy	-1442.96537096	Eh
One Electron Energy	-2401.59402690	Eh
Two Electron Energy	958.62865594	Eh
Potential Energy	-1558.65910427	Eh
Kinetic Energy	776.93274788	Eh
Virial Ratio	2.00616991

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.22801	10.62732	-0.60069
y	-7.13590	6.17386	-0.96204
z	-1.02228	1.18384	0.16156
μ [Debye]			2.91195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72635639	Eh
Dispersion correction	-0.00770716	Eh
Final Single Point Energy	-781.66399073	Eh
CPCM Dielectric	-0.06267759	Eh
Nuclear Repulsion	661.23901457	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF47_orca
B	1.078692	0.491870	-0.010634
F	0.059302	0.889635	0.871793
F	1.227139	1.436280	-1.016794
F	2.254811	0.334045	0.705531
O	0.743732	-0.814719	-0.650696
H	0.690553	-1.638148	-0.024435
H	-0.047678	-0.844131	-1.335759
H	-1.384803	3.154134	-0.911788
H	-2.690173	1.407978	-1.216547
H	1.715367	-0.932190	2.992250
O	-1.104482	-0.980721	-2.303892
H	-1.849644	-0.350618	-2.097020
O	0.628784	-2.806009	0.878640
H	1.427577	-3.322636	0.721908
H	-0.761820	-0.708283	-3.163413
H	0.753293	-2.409435	1.774654
O	-3.074030	0.674979	-1.747479
H	-3.662795	0.212362	-1.143733
O	-1.929715	2.676048	-0.277245
H	-1.289028	2.152103	0.222688
O	0.992873	-1.520478	3.237618
H	0.226303	-0.937538	3.271904

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	1.386022
B1	F3	1.387914
B1	O5	1.493001
B1	F2	1.405721
O5	H6	1.035889
O5	H7	1.047142
H8	O19	0.963400
H9	O17	0.983119
H10	O21	0.963476
O11	H12	0.997543
O11	H15	0.964581
O13	H16	0.987732
O13	H14	0.964126
O17	H18	0.961857
O19	H20	0.966918
O21	H22	0.963651

Solvation input


CPCM Dielectric	-0.06256043Eh
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	-781.72695533	Eh
Nuclear Repulsion	662.26784799	Eh
Electronic Energy	-1443.99480332	Eh
One Electron Energy	-2403.57780356	Eh
Two Electron Energy	959.58300023	Eh
Potential Energy	-1558.65622538	Eh
Kinetic Energy	776.92927005	Eh
Virial Ratio	2.00617519

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.13845	10.58069	-0.55776
y	-7.15592	6.15455	-1.00137
z	-1.19105	1.28870	0.09765
μ [Debye]			2.92403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72695533	Eh
Dispersion correction	-0.00774838	Eh
Final Single Point Energy	-781.66400635	Eh
CPCM Dielectric	-0.06256043	Eh
Nuclear Repulsion	662.26784799	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF47_orca
B	1.079652	0.493452	-0.005761
F	0.064820	0.897085	0.879845
F	1.228581	1.434460	-1.013748
F	2.255875	0.332014	0.709575
O	0.738594	-0.811642	-0.645661
H	0.686660	-1.636876	-0.021489
H	-0.051700	-0.838559	-1.332832
H	-1.379139	3.144573	-0.922112
H	-2.695518	1.406165	-1.220676
H	1.722009	-0.939097	2.994528
O	-1.104253	-0.972253	-2.304563
H	-1.853067	-0.346414	-2.097928
O	0.629107	-2.804676	0.878754
H	1.426628	-3.322768	0.720491
H	-0.760759	-0.694692	-3.161430
H	0.753931	-2.409972	1.774962
O	-3.081709	0.672873	-1.748812
H	-3.667246	0.210201	-1.140926
O	-1.926077	2.668857	-0.288961
H	-1.290489	2.143254	0.213104
O	0.996153	-1.523783	3.237665
H	0.232194	-0.937697	3.273565

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	1.386098
B1	F3	1.386980
B1	O5	1.493005
B1	F2	1.406094
O5	H6	1.036001
O5	H7	1.047613
H8	O19	0.962459
H9	O17	0.982745
H10	O21	0.963245
O11	H12	0.997544
O11	H15	0.963976
O13	H16	0.987199
O13	H14	0.964109
O17	H18	0.962520
O19	H20	0.965557
O21	H22	0.963545

Solvation input


CPCM Dielectric	-0.06250856Eh
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	-781.72697993	Eh
Nuclear Repulsion	662.38565573	Eh
Electronic Energy	-1444.11263566	Eh
One Electron Energy	-2403.81371455	Eh
Two Electron Energy	959.70107889	Eh
Potential Energy	-1558.66713791	Eh
Kinetic Energy	776.94015798	Eh
Virial Ratio	2.00616112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.15338	10.59541	-0.55797
y	-7.16933	6.16386	-1.00547
z	-1.22818	1.32708	0.09890
μ [Debye]			2.93364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72697993	Eh
Dispersion correction	-0.00775342	Eh
Final Single Point Energy	-781.66401538	Eh
CPCM Dielectric	-0.06250856	Eh
Nuclear Repulsion	662.38565573	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF47_orca
B	1.079652	0.493452	-0.005761
F	0.064820	0.897085	0.879845
F	1.228581	1.434460	-1.013748
F	2.255875	0.332014	0.709575
O	0.738594	-0.811642	-0.645661
H	0.686660	-1.636876	-0.021489
H	-0.051700	-0.838559	-1.332832
H	-1.379139	3.144573	-0.922112
H	-2.695518	1.406165	-1.220676
H	1.722009	-0.939097	2.994528
O	-1.104253	-0.972253	-2.304563
H	-1.853067	-0.346414	-2.097928
O	0.629107	-2.804676	0.878754
H	1.426628	-3.322768	0.720491
H	-0.760759	-0.694692	-3.161430
H	0.753931	-2.409972	1.774962
O	-3.081709	0.672873	-1.748812
H	-3.667246	0.210201	-1.140926
O	-1.926077	2.668857	-0.288961
H	-1.290489	2.143254	0.213104
O	0.996153	-1.523783	3.237665
H	0.232194	-0.937697	3.273565

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	1.386098
B1	F3	1.386980
B1	O5	1.493005
B1	F2	1.406094
O5	H6	1.036001
O5	H7	1.047613
H8	O19	0.962459
H9	O17	0.982745
H10	O21	0.963245
O11	H12	0.997544
O11	H15	0.963976
O13	H16	0.987199
O13	H14	0.964109
O17	H18	0.962520
O19	H20	0.965557
O21	H22	0.963545

Solvation input


CPCM Dielectric	-0.06250803Eh
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	-781.72694075	Eh
Nuclear Repulsion	662.38565573	Eh
Electronic Energy	-1444.11259648	Eh
One Electron Energy	-2403.81145357	Eh
Two Electron Energy	959.69885708	Eh
Potential Energy	-1558.66450547	Eh
Kinetic Energy	776.93756472	Eh
Virial Ratio	2.00616443

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.15338	10.59552	-0.55786
y	-7.16933	6.16395	-1.00538
z	-1.22818	1.32724	0.09906
μ [Debye]			2.93334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72694075	Eh
Dispersion correction	-0.00775342	Eh
Final Single Point Energy	-781.6639762	Eh
CPCM Dielectric	-0.06250803	Eh
Nuclear Repulsion	662.38565573	Eh

Report data

This HTML file

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