/4H2O/4H2O-BF3/water CONF4

Title:	/4H2O/4H2O-BF3/water CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499072
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H8BF3O4
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]

16
/4H2O/4H2O-BF3/water CONF4_orca
B	0.552680	-0.953113	-0.210911
F	0.158497	-1.067622	1.119154
F	1.852622	-1.410344	-0.366870
F	-0.325218	-1.642574	-1.035484
O	0.533885	0.489891	-0.649118
H	1.333995	1.042647	-0.351523
H	-0.342559	1.028854	-0.468194
H	-2.827661	-0.565325	1.285320
O	-1.570411	1.767872	-0.247474
H	-1.433960	2.325674	0.527162
O	2.574811	1.843496	0.076314
H	3.327394	1.442073	-0.369506
H	-2.227668	1.086654	0.035729
H	2.734479	1.672355	1.009893
O	-3.249078	-0.199376	0.500717
H	-3.106078	-0.876268	-0.171235

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	F2	1.391965
B1	F3	1.386807
B1	O5	1.508191
B1	F4	1.387798
O5	H6	1.016995
O5	H7	1.044686
H8	O15	0.962867
O9	H13	0.988053
O9	H10	0.964273
O11	H14	0.962472
O11	H12	0.962433
O15	H16	0.964444

Solvation input


CPCM Dielectric	-0.06224028Eh
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	-629.14645403	Eh
Nuclear Repulsion	445.96824076	Eh
Electronic Energy	-1075.11469479	Eh
One Electron Energy	-1762.05678061	Eh
Two Electron Energy	686.94208582	Eh
Potential Energy	-1254.47690734	Eh
Kinetic Energy	625.33045331	Eh
Virial Ratio	2.00610237

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.62253	5.00448	0.38195
y	11.85602	-9.74824	2.10778
z	2.14662	-0.60566	1.54096
μ [Debye]			6.70726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14645403	Eh
Dispersion correction	-0.00518168	Eh
Final Single Point Energy	-629.10063567	Eh
CPCM Dielectric	-0.06224028	Eh
Nuclear Repulsion	445.96824076	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF4_orca
B	0.553783	-0.953798	-0.211828
F	0.159422	-1.067364	1.118012
F	1.852882	-1.414001	-0.370457
F	-0.327616	-1.640688	-1.034444
O	0.536296	0.489784	-0.648650
H	1.336579	1.038882	-0.343327
H	-0.340767	1.028365	-0.469806
H	-2.821621	-0.562495	1.284176
O	-1.572406	1.764875	-0.246933
H	-1.438754	2.325594	0.526108
O	2.577275	1.847252	0.074120
H	3.329647	1.439120	-0.369943
H	-2.231338	1.084019	0.036783
H	2.731171	1.676706	1.010612
O	-3.252205	-0.199734	0.502425
H	-3.106618	-0.871621	-0.172875

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	F2	1.391723
B1	F3	1.387302
B1	O5	1.508326
B1	F4	1.387580
O5	H6	1.017440
O5	H7	1.044650
H8	O15	0.963396
O9	H13	0.989066
O9	H10	0.964293
O11	H14	0.964255
O11	H12	0.964276
O15	H16	0.963669

Solvation input


CPCM Dielectric	-0.06227727Eh
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	-629.14656630	Eh
Nuclear Repulsion	445.84185011	Eh
Electronic Energy	-1074.98841641	Eh
One Electron Energy	-1761.79339787	Eh
Two Electron Energy	686.80498147	Eh
Potential Energy	-1254.46491954	Eh
Kinetic Energy	625.31835324	Eh
Virial Ratio	2.00612202

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.62148	5.00924	0.38775
y	11.86058	-9.75410	2.10648
z	2.15652	-0.61132	1.54520
μ [Debye]			6.71307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.1465663	Eh
Dispersion correction	-0.00518081	Eh
Final Single Point Energy	-629.10070627	Eh
CPCM Dielectric	-0.06227727	Eh
Nuclear Repulsion	445.84185011	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF4_orca
B	0.555994	-0.953840	-0.212063
F	0.166441	-1.066952	1.119015
F	1.854705	-1.414110	-0.376465
F	-0.328961	-1.640848	-1.030504
O	0.536492	0.489830	-0.649753
H	1.336986	1.040234	-0.346250
H	-0.341715	1.025091	-0.470277
H	-2.820418	-0.558899	1.284573
O	-1.574601	1.763360	-0.247845
H	-1.441938	2.324589	0.524885
O	2.577884	1.847006	0.076927
H	3.330279	1.438684	-0.368379
H	-2.233769	1.082047	0.036312
H	2.729669	1.674788	1.014033
O	-3.251997	-0.197262	0.502738
H	-3.109318	-0.868818	-0.172959

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	F2	1.391515
B1	F3	1.387634
B1	O5	1.508687
B1	F4	1.387433
O5	H6	1.017767
O5	H7	1.044013
H8	O15	0.963487
O9	H13	0.989664
O9	H10	0.964204
O11	H14	0.964814
O11	H12	0.964947
O15	H16	0.963281

Solvation input


CPCM Dielectric	-0.06223072Eh
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	-629.14656492	Eh
Nuclear Repulsion	445.79614276	Eh
Electronic Energy	-1074.94270768	Eh
One Electron Energy	-1761.70501718	Eh
Two Electron Energy	686.76230950	Eh
Potential Energy	-1254.46357841	Eh
Kinetic Energy	625.31701349	Eh
Virial Ratio	2.00612418

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.64211	5.02195	0.37984
y	11.85930	-9.75836	2.10095
z	2.15804	-0.61355	1.54449
μ [Debye]			6.69786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14656492	Eh
Dispersion correction	-0.00518003	Eh
Final Single Point Energy	-629.10069102	Eh
CPCM Dielectric	-0.06223072	Eh
Nuclear Repulsion	445.79614276	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF4_orca
B	0.556413	-0.953806	-0.213143
F	0.164087	-1.067653	1.116941
F	1.855847	-1.413177	-0.374322
F	-0.325878	-1.640778	-1.034309
O	0.537566	0.490355	-0.650131
H	1.337090	1.040409	-0.343901
H	-0.341126	1.024784	-0.472389
H	-2.820078	-0.557240	1.286092
O	-1.576215	1.761386	-0.248155
H	-1.442915	2.323291	0.523960
O	2.578482	1.846635	0.076753
H	3.329804	1.436332	-0.367932
H	-2.235101	1.080189	0.037576
H	2.730288	1.676658	1.013962
O	-3.253147	-0.196132	0.504951
H	-3.109384	-0.866353	-0.171964

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	F2	1.391404
B1	F3	1.387634
B1	O5	1.508945
B1	F4	1.387329
O5	H6	1.017632
O5	H7	1.043698
H8	O15	0.963395
O9	H13	0.989850
O9	H10	0.964193
O11	H14	0.964520
O11	H12	0.964665
O15	H16	0.963368

Solvation input


CPCM Dielectric	-0.06224579Eh
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	-629.14660375	Eh
Nuclear Repulsion	445.78656298	Eh
Electronic Energy	-1074.93316673	Eh
One Electron Energy	-1761.68082986	Eh
Two Electron Energy	686.74766314	Eh
Potential Energy	-1254.46528806	Eh
Kinetic Energy	625.31868432	Eh
Virial Ratio	2.00612155

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.64592	5.02625	0.38033
y	11.85945	-9.75988	2.09957
z	2.16724	-0.62037	1.54687
μ [Debye]			6.69879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14660375	Eh
Dispersion correction	-0.00517986	Eh
Final Single Point Energy	-629.10071838	Eh
CPCM Dielectric	-0.06224579	Eh
Nuclear Repulsion	445.78656298	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF4_orca
B	0.556979	-0.953569	-0.213619
F	0.167461	-1.066697	1.117311
F	1.855802	-1.413650	-0.377149
F	-0.327359	-1.639899	-1.033107
O	0.538245	0.490763	-0.650512
H	1.337682	1.040449	-0.343785
H	-0.339932	1.025375	-0.472618
H	-2.818973	-0.556071	1.286336
O	-1.576938	1.760350	-0.248924
H	-1.444588	2.322127	0.523445
O	2.578724	1.846380	0.077128
H	3.330319	1.435341	-0.365656
H	-2.236327	1.079116	0.035923
H	2.728639	1.676195	1.014322
O	-3.253901	-0.195553	0.506018
H	-3.110100	-0.865758	-0.171114

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	F2	1.391365
B1	F3	1.387573
B1	O5	1.509080
B1	F4	1.387322
O5	H6	1.017514
O5	H7	1.043384
H8	O15	0.963344
O9	H13	0.989955
O9	H10	0.964191
O11	H14	0.964246
O11	H12	0.964316
O15	H16	0.963515

Solvation input


CPCM Dielectric	-0.06223685Eh
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	-629.14660181	Eh
Nuclear Repulsion	445.78695754	Eh
Electronic Energy	-1074.93355935	Eh
One Electron Energy	-1761.67717358	Eh
Two Electron Energy	686.74361424	Eh
Potential Energy	-1254.46663723	Eh
Kinetic Energy	625.32003542	Eh
Virial Ratio	2.00611937

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.65069	5.03043	0.37975
y	11.85614	-9.75983	2.09631
z	2.17079	-0.62298	1.54781
μ [Debye]			6.69341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14660181	Eh
Dispersion correction	-0.00518001	Eh
Final Single Point Energy	-629.10071426	Eh
CPCM Dielectric	-0.06223685	Eh
Nuclear Repulsion	445.78695754	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF4_orca
B	0.557979	-0.953466	-0.213973
F	0.169306	-1.066900	1.117166
F	1.856887	-1.412777	-0.378566
F	-0.326660	-1.639941	-1.032924
O	0.537957	0.490932	-0.650875
H	1.336873	1.041515	-0.344024
H	-0.340711	1.024219	-0.472626
H	-2.818589	-0.556320	1.286480
O	-1.577683	1.760266	-0.250208
H	-1.444346	2.323960	0.520599
O	2.578437	1.846086	0.078324
H	3.329558	1.434254	-0.364821
H	-2.235872	1.079177	0.037755
H	2.728370	1.674693	1.015395
O	-3.254068	-0.195168	0.506722
H	-3.111703	-0.865626	-0.170419

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	F2	1.391354
B1	F3	1.387523
B1	O5	1.509162
B1	F4	1.387269
O5	H6	1.017628
O5	H7	1.043180
H8	O15	0.963377
O9	H13	0.989958
O9	H10	0.964196
O11	H14	0.964343
O11	H12	0.964451
O15	H16	0.963484

Solvation input


CPCM Dielectric	-0.06225909Eh
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	-629.14657417	Eh
Nuclear Repulsion	445.77260061	Eh
Electronic Energy	-1074.91917478	Eh
One Electron Energy	-1761.64723997	Eh
Two Electron Energy	686.72806520	Eh
Potential Energy	-1254.46601462	Eh
Kinetic Energy	625.31944045	Eh
Virial Ratio	2.00612029

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.65929	5.03769	0.37839
y	11.85421	-9.76035	2.09386
z	2.17443	-0.62508	1.54935
μ [Debye]			6.69026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14657417	Eh
Dispersion correction	-0.00517962	Eh
Final Single Point Energy	-629.10068535	Eh
CPCM Dielectric	-0.06225909	Eh
Nuclear Repulsion	445.77260061	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF4_orca
B	0.558833	-0.953280	-0.214519
F	0.170805	-1.066927	1.116768
F	1.857816	-1.412093	-0.379874
F	-0.325993	-1.639921	-1.033014
O	0.537963	0.491164	-0.651592
H	1.336427	1.042350	-0.344247
H	-0.341139	1.023366	-0.473490
H	-2.816748	-0.555366	1.287129
O	-1.578180	1.760701	-0.250842
H	-1.445528	2.323086	0.520980
O	2.578571	1.845580	0.078926
H	3.329319	1.431409	-0.363193
H	-2.237057	1.079390	0.035284
H	2.727547	1.675235	1.016549
O	-3.254106	-0.194607	0.508147
H	-3.112795	-0.865186	-0.168996

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	F2	1.391333
B1	F3	1.387519
B1	O5	1.509267
B1	F4	1.387201
O5	H6	1.017748
O5	H7	1.042967
H8	O15	0.963453
O9	H13	0.990036
O9	H10	0.964149
O11	H14	0.964546
O11	H12	0.964691
O15	H16	0.963415

Solvation input


CPCM Dielectric	-0.06223553Eh
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	-629.14659126	Eh
Nuclear Repulsion	445.75108427	Eh
Electronic Energy	-1074.89767553	Eh
One Electron Energy	-1761.60246777	Eh
Two Electron Energy	686.70479224	Eh
Potential Energy	-1254.46512947	Eh
Kinetic Energy	625.31853821	Eh
Virial Ratio	2.00612176

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.66782	5.04349	0.37566
y	11.85125	-9.76087	2.09038
z	2.17889	-0.62873	1.55016
μ [Debye]			6.68344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14659126	Eh
Dispersion correction	-0.0051794	Eh
Final Single Point Energy	-629.10069959	Eh
CPCM Dielectric	-0.06223553	Eh
Nuclear Repulsion	445.75108427	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF4_orca
B	0.558833	-0.953280	-0.214519
F	0.170805	-1.066927	1.116768
F	1.857816	-1.412093	-0.379874
F	-0.325993	-1.639921	-1.033014
O	0.537963	0.491164	-0.651592
H	1.336427	1.042350	-0.344247
H	-0.341139	1.023366	-0.473490
H	-2.816748	-0.555366	1.287129
O	-1.578180	1.760701	-0.250842
H	-1.445528	2.323086	0.520980
O	2.578571	1.845580	0.078926
H	3.329319	1.431409	-0.363193
H	-2.237057	1.079390	0.035284
H	2.727547	1.675235	1.016549
O	-3.254106	-0.194607	0.508147
H	-3.112795	-0.865186	-0.168996

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	F2	1.391333
B1	F3	1.387519
B1	O5	1.509267
B1	F4	1.387201
O5	H6	1.017748
O5	H7	1.042967
H8	O15	0.963453
O9	H13	0.990036
O9	H10	0.964149
O11	H14	0.964546
O11	H12	0.964691
O15	H16	0.963415

Solvation input


CPCM Dielectric	-0.06223269Eh
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	-629.14659522	Eh
Nuclear Repulsion	445.75108427	Eh
Electronic Energy	-1074.89767950	Eh
One Electron Energy	-1761.60244806	Eh
Two Electron Energy	686.70476856	Eh
Potential Energy	-1254.46524414	Eh
Kinetic Energy	625.31864891	Eh
Virial Ratio	2.00612159

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.66782	5.04373	0.37591
y	11.85125	-9.76103	2.09021
z	2.17889	-0.62874	1.55015
μ [Debye]			6.68317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14659522	Eh
Dispersion correction	-0.0051794	Eh
Final Single Point Energy	-629.10070355	Eh
CPCM Dielectric	-0.06223269	Eh
Nuclear Repulsion	445.75108427	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