/6H2O/6Agua-BF3/water CONF86

Title:	/6H2O/6Agua-BF3/water CONF86_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498203
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 )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF86_orca
B	-0.089803	0.919946	0.442833
F	-0.912389	0.784655	1.567569
F	0.144716	2.260192	0.178249
F	1.099568	0.239204	0.672295
O	-0.813283	0.336525	-0.731446
H	-0.836047	-0.712445	-0.763396
H	-0.488087	0.679427	-1.654442
H	2.780363	0.998271	-1.760042
H	-2.379621	-3.222137	1.520931
H	-0.586894	-0.741387	2.850940
O	-0.002004	1.151450	-2.966155
H	0.940971	1.391832	-2.804436
O	-0.834774	-2.143381	-0.859477
H	-1.055089	-2.565005	0.018575
H	-0.445514	1.983888	-3.167321
H	0.073784	-2.409332	-1.049486
O	-1.422028	-3.280721	1.443026
H	-1.075503	-2.688084	2.147413
O	2.553423	1.750834	-2.318544
H	2.425730	2.472132	-1.694456
O	-0.455541	-1.569074	3.328273
H	0.498418	-1.701013	3.322109

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	1.389484
B1	F3	1.386096
B1	O5	1.497576
B1	F2	1.399994
O5	H7	1.036945
O5	H6	1.049703
H8	O19	0.964250
H9	O17	0.962541
H10	O21	0.964451
O11	H15	0.964428
O11	H12	0.986478
O13	H14	0.998639
O13	H16	0.965563
O17	H18	0.983595
O19	H20	0.962321
O21	H22	0.963060

Solvation input


CPCM Dielectric	-0.06560349Eh
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	-781.72609874	Eh
Nuclear Repulsion	658.68424559	Eh
Electronic Energy	-1440.41034433	Eh
One Electron Energy	-2396.42080707	Eh
Two Electron Energy	956.01046274	Eh
Potential Energy	-1558.66516963	Eh
Kinetic Energy	776.93907089	Eh
Virial Ratio	2.00616139

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06947	0.88481	0.95429
y	-10.15818	9.76858	-0.38960
z	-6.07421	5.08549	-0.98872
μ [Debye]			3.63043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72609874	Eh
Dispersion correction	-0.00773201	Eh
Final Single Point Energy	-781.66358331	Eh
CPCM Dielectric	-0.06560349	Eh
Nuclear Repulsion	658.68424559	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF86_orca
B	-0.089040	0.917683	0.445881
F	-0.912485	0.787177	1.571254
F	0.151273	2.257548	0.184282
F	1.099180	0.233265	0.670144
O	-0.815033	0.336021	-0.728698
H	-0.836332	-0.713025	-0.761761
H	-0.492356	0.678938	-1.652357
H	2.783833	1.002226	-1.757997
H	-2.378652	-3.225697	1.523434
H	-0.599182	-0.735983	2.857992
O	-0.003385	1.150125	-2.965061
H	0.941083	1.387021	-2.801312
O	-0.834708	-2.145352	-0.862087
H	-1.058359	-2.566958	0.014672
H	-0.442831	1.984299	-3.166141
H	0.073872	-2.410007	-1.047077
O	-1.421290	-3.281490	1.440231
H	-1.073411	-2.690293	2.145140
O	2.551860	1.749833	-2.319946
H	2.429557	2.476381	-1.699429
O	-0.454368	-1.569039	3.323488
H	0.501166	-1.686901	3.308346

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	1.389456
B1	F3	1.386154
B1	O5	1.498343
B1	F2	1.400556
O5	H7	1.036754
O5	H6	1.049783
H8	O19	0.963595
H9	O17	0.962589
H10	O21	0.965215
O11	H15	0.964050
O11	H12	0.987397
O13	H14	0.998237
O13	H16	0.964252
O17	H18	0.983580
O19	H20	0.963261
O21	H22	0.962895

Solvation input


CPCM Dielectric	-0.06543139Eh
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	-781.72617672	Eh
Nuclear Repulsion	658.68620452	Eh
Electronic Energy	-1440.41238124	Eh
One Electron Energy	-2396.43089421	Eh
Two Electron Energy	956.01851297	Eh
Potential Energy	-1558.66198960	Eh
Kinetic Energy	776.93581288	Eh
Virial Ratio	2.00616571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05599	0.89698	0.95297
y	-10.12842	9.76238	-0.36605
z	-6.08855	5.11188	-0.97667
μ [Debye]			3.59107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72617672	Eh
Dispersion correction	-0.00773148	Eh
Final Single Point Energy	-781.6636749	Eh
CPCM Dielectric	-0.06543139	Eh
Nuclear Repulsion	658.68620452	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF86_orca
B	-0.086351	0.908484	0.456190
F	-0.916244	0.794725	1.579884
F	0.175231	2.245738	0.200301
F	1.092824	0.206332	0.672646
O	-0.821363	0.335513	-0.719585
H	-0.842219	-0.713006	-0.757877
H	-0.501624	0.678733	-1.643121
H	2.793660	1.013303	-1.750007
H	-2.374966	-3.237110	1.529675
H	-0.637314	-0.723441	2.871252
O	-0.004637	1.145616	-2.958802
H	0.940866	1.380242	-2.788500
O	-0.835606	-2.149717	-0.867621
H	-1.058859	-2.573209	0.007559
H	-0.438166	1.981853	-3.162342
H	0.073792	-2.409645	-1.048223
O	-1.418007	-3.284753	1.435639
H	-1.069005	-2.690235	2.137382
O	2.548920	1.745778	-2.325819
H	2.439933	2.488539	-1.719984
O	-0.450315	-1.564378	3.311907
H	0.509815	-1.643603	3.262423

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	1.389361
B1	F3	1.386417
B1	O5	1.500328
B1	F2	1.401553
O5	H7	1.035834
O5	H6	1.049425
H8	O19	0.963316
H9	O17	0.962748
H10	O21	0.967637
O11	H15	0.963674
O11	H12	0.988953
O13	H14	0.997561
O13	H16	0.962904
O17	H18	0.983716
O19	H20	0.964680
O21	H22	0.964663

Solvation input


CPCM Dielectric	-0.06518430Eh
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	-781.72623667	Eh
Nuclear Repulsion	658.84486873	Eh
Electronic Energy	-1440.57110540	Eh
One Electron Energy	-2396.75012995	Eh
Two Electron Energy	956.17902455	Eh
Potential Energy	-1558.64471775	Eh
Kinetic Energy	776.91848108	Eh
Virial Ratio	2.00618824

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01985	0.92578	0.94563
y	-10.00662	9.72095	-0.28567
z	-6.16344	5.18793	-0.97551
μ [Debye]			3.52884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72623667	Eh
Dispersion correction	-0.0077367	Eh
Final Single Point Energy	-781.66369006	Eh
CPCM Dielectric	-0.0651843	Eh
Nuclear Repulsion	658.84486873	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF86_orca
B	-0.085740	0.905867	0.458769
F	-0.918224	0.795761	1.580611
F	0.180988	2.241745	0.201826
F	1.089781	0.198751	0.678368
O	-0.822010	0.335247	-0.717546
H	-0.842327	-0.712698	-0.756992
H	-0.501444	0.678891	-1.640365
H	2.794268	1.016241	-1.746439
H	-2.372287	-3.240501	1.530908
H	-0.640885	-0.721815	2.868221
O	-0.004971	1.145197	-2.956505
H	0.941257	1.377577	-2.787882
O	-0.837092	-2.149834	-0.869340
H	-1.061968	-2.573185	0.005682
H	-0.436923	1.982463	-3.159808
H	0.073335	-2.409231	-1.048236
O	-1.415363	-3.285447	1.435680
H	-1.067035	-2.688709	2.135874
O	2.548154	1.744743	-2.326959
H	2.440319	2.491536	-1.726640
O	-0.450237	-1.559870	3.309692
H	0.508769	-1.636972	3.254057

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	1.389275
B1	F3	1.386266
B1	O5	1.500472
B1	F2	1.401315
O5	H7	1.035591
O5	H6	1.048884
H8	O19	0.963478
H9	O17	0.962700
H10	O21	0.966219
O11	H15	0.963810
O11	H12	0.988828
O13	H14	0.997727
O13	H16	0.963415
O17	H18	0.983718
O19	H20	0.964215
O21	H22	0.963708

Solvation input


CPCM Dielectric	-0.06518611Eh
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	-781.72629837	Eh
Nuclear Repulsion	659.02619390	Eh
Electronic Energy	-1440.75249228	Eh
One Electron Energy	-2397.10667690	Eh
Two Electron Energy	956.35418462	Eh
Potential Energy	-1558.65542310	Eh
Kinetic Energy	776.92912473	Eh
Virial Ratio	2.00617453

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01741	0.92932	0.94672
y	-9.97613	9.70333	-0.27280
z	-6.18907	5.20386	-0.98521
μ [Debye]			3.54153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72629837	Eh
Dispersion correction	-0.00774177	Eh
Final Single Point Energy	-781.66369761	Eh
CPCM Dielectric	-0.06518611	Eh
Nuclear Repulsion	659.0261939	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF86_orca
B	-0.085067	0.903921	0.460566
F	-0.919360	0.794276	1.580379
F	0.182717	2.238711	0.201227
F	1.088288	0.195381	0.686368
O	-0.820606	0.334486	-0.716471
H	-0.841913	-0.712761	-0.756831
H	-0.498730	0.678806	-1.638535
H	2.792031	1.015792	-1.746443
H	-2.370892	-3.240103	1.530074
H	-0.640979	-0.720073	2.863434
O	-0.003943	1.145457	-2.954389
H	0.941520	1.380081	-2.787746
O	-0.839398	-2.149859	-0.869622
H	-1.059677	-2.573300	0.006686
H	-0.438577	1.981456	-3.157849
H	0.070879	-2.409071	-1.053278
O	-1.414032	-3.286283	1.437011
H	-1.066052	-2.687901	2.135745
O	2.549124	1.744781	-2.327568
H	2.438779	2.491054	-1.728894
O	-0.450696	-1.555292	3.307541
H	0.506953	-1.633796	3.251579

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	1.389164
B1	F3	1.385868
B1	O5	1.500230
B1	F2	1.400731
O5	H7	1.035549
O5	H6	1.048241
H8	O19	0.963398
H9	O17	0.962483
H10	O21	0.964899
O11	H15	0.963949
O11	H12	0.988291
O13	H14	0.997868
O13	H16	0.964119
O17	H18	0.983555
O19	H20	0.963073
O21	H22	0.962490

Solvation input


CPCM Dielectric	-0.06520840Eh
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	-781.72636754	Eh
Nuclear Repulsion	659.22571049	Eh
Electronic Energy	-1440.95207803	Eh
One Electron Energy	-2397.48888785	Eh
Two Electron Energy	956.53680981	Eh
Potential Energy	-1558.66621727	Eh
Kinetic Energy	776.93984973	Eh
Virial Ratio	2.00616073

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01524	0.92856	0.94381
y	-9.95613	9.68988	-0.26625
z	-6.21434	5.21310	-1.00124
μ [Debye]			3.56228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72636754	Eh
Dispersion correction	-0.00774667	Eh
Final Single Point Energy	-781.66370033	Eh
CPCM Dielectric	-0.0652084	Eh
Nuclear Repulsion	659.22571049	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF86_orca
B	-0.085067	0.903921	0.460566
F	-0.919360	0.794276	1.580379
F	0.182717	2.238711	0.201227
F	1.088288	0.195381	0.686368
O	-0.820606	0.334486	-0.716471
H	-0.841913	-0.712761	-0.756831
H	-0.498730	0.678806	-1.638535
H	2.792031	1.015792	-1.746443
H	-2.370892	-3.240103	1.530074
H	-0.640979	-0.720073	2.863434
O	-0.003943	1.145457	-2.954389
H	0.941520	1.380081	-2.787746
O	-0.839398	-2.149859	-0.869622
H	-1.059677	-2.573300	0.006686
H	-0.438577	1.981456	-3.157849
H	0.070879	-2.409071	-1.053278
O	-1.414032	-3.286283	1.437011
H	-1.066052	-2.687901	2.135745
O	2.549124	1.744781	-2.327568
H	2.438779	2.491054	-1.728894
O	-0.450696	-1.555292	3.307541
H	0.506953	-1.633796	3.251579

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	1.389164
B1	F3	1.385868
B1	O5	1.500230
B1	F2	1.400731
O5	H7	1.035549
O5	H6	1.048241
H8	O19	0.963398
H9	O17	0.962483
H10	O21	0.964899
O11	H15	0.963949
O11	H12	0.988291
O13	H14	0.997868
O13	H16	0.964119
O17	H18	0.983555
O19	H20	0.963073
O21	H22	0.962490

Solvation input


CPCM Dielectric	-0.06520874Eh
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	-781.72634579	Eh
Nuclear Repulsion	659.22571049	Eh
Electronic Energy	-1440.95205628	Eh
One Electron Energy	-2397.48745002	Eh
Two Electron Energy	956.53539374	Eh
Potential Energy	-1558.66469421	Eh
Kinetic Energy	776.93834842	Eh
Virial Ratio	2.00616265

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01524	0.92862	0.94387
y	-9.95613	9.69013	-0.26601
z	-6.21434	5.21317	-1.00117
μ [Debye]			3.56213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72634579	Eh
Dispersion correction	-0.00774667	Eh
Final Single Point Energy	-781.66367858	Eh
CPCM Dielectric	-0.06520874	Eh
Nuclear Repulsion	659.22571049	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