/3H2O/3Agua-BF3/water CONF3_orca

Title:	/3H2O/3Agua-BF3/water CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495977
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H6BF3O3
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]

13
/3H2O/3Agua-BF3/water CONF3_orca
B	0.018767	-0.941322	0.201318
F	-1.317127	-1.188020	-0.070176
F	0.377605	-1.507410	1.415664
F	0.830563	-1.412798	-0.816818
O	0.237833	0.555253	0.314568
H	0.855903	0.990223	-0.374565
H	-0.595398	1.133870	0.457782
H	2.693360	1.498160	-1.052872
O	-1.853964	1.958891	0.652132
H	-2.093444	1.906359	1.583197
H	-2.536806	1.450355	0.202460
O	1.798236	1.617587	-1.388398
H	1.744955	1.021237	-2.137715

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	1.516757
B1	F2	1.385345
B1	F3	1.387032
B1	F4	1.384884
O5	H6	1.022797
O5	H7	1.024491
H8	O12	0.963373
O9	H11	0.962854
O9	H10	0.962804
O12	H13	0.959139

Solvation input


CPCM Dielectric	-0.05635929Eh
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	-552.85743669	Eh
Nuclear Repulsion	351.79493921	Eh
Electronic Energy	-904.65237590	Eh
One Electron Energy	-1469.11118912	Eh
Two Electron Energy	564.45881322	Eh
Potential Energy	-1102.39251093	Eh
Kinetic Energy	549.53507424	Eh
Virial Ratio	2.00604577

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13422	-0.18835	-0.05413
y	12.33136	-9.70241	2.62895
z	-1.96091	1.40271	-0.55820
μ [Debye]			6.83261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85743669	Eh
Dispersion correction	-0.00389807	Eh
Final Single Point Energy	-552.81726729	Eh
CPCM Dielectric	-0.05635929	Eh
Nuclear Repulsion	351.79493921	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF3_orca
B	0.018639	-0.944917	0.206659
F	-1.318351	-1.186587	-0.069453
F	0.370285	-1.504330	1.426877
F	0.831251	-1.425555	-0.807405
O	0.236787	0.552184	0.311353
H	0.855348	0.980622	-0.380310
H	-0.597223	1.129132	0.445567
H	2.695769	1.504673	-1.048405
O	-1.854235	1.953339	0.657330
H	-2.088403	1.898940	1.591472
H	-2.554462	1.466548	0.205404
O	1.799850	1.616001	-1.388547
H	1.765265	1.042372	-2.164022

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	1.516529
B1	F2	1.386429
B1	F3	1.387635
B1	F4	1.385524
O5	H6	1.022044
O5	H7	1.022964
H8	O12	0.964760
O9	H11	0.965153
O9	H10	0.964580
O12	H13	0.965198

Solvation input


CPCM Dielectric	-0.05650308Eh
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	-552.85758493	Eh
Nuclear Repulsion	351.51501264	Eh
Electronic Energy	-904.37259758	Eh
One Electron Energy	-1468.62481920	Eh
Two Electron Energy	564.25222162	Eh
Potential Energy	-1102.37286904	Eh
Kinetic Energy	549.51528410	Eh
Virial Ratio	2.00608227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15127	-0.19037	-0.03910
y	12.36819	-9.70431	2.66387
z	-2.01966	1.42405	-0.59561
μ [Debye]			6.93893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85758493	Eh
Dispersion correction	-0.00388695	Eh
Final Single Point Energy	-552.81748163	Eh
CPCM Dielectric	-0.05650308	Eh
Nuclear Repulsion	351.51501264	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF3_orca
B	0.016351	-0.949656	0.211677
F	-1.321720	-1.190764	-0.065583
F	0.364021	-1.499164	1.437924
F	0.828996	-1.441610	-0.797350
O	0.235727	0.548032	0.304075
H	0.852835	0.970527	-0.392039
H	-0.599390	1.122087	0.435770
H	2.696982	1.514636	-1.042463
O	-1.853509	1.949949	0.661039
H	-2.079597	1.890589	1.597578
H	-2.569519	1.484462	0.209133
O	1.802064	1.617894	-1.389381
H	1.787316	1.065477	-2.183912

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	1.516487
B1	F2	1.387602
B1	F3	1.387990
B1	F4	1.385838
O5	H6	1.021714
O5	H7	1.021912
H8	O12	0.965346
O9	H11	0.966213
O9	H10	0.965269
O12	H13	0.967813

Solvation input


CPCM Dielectric	-0.05673180Eh
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	-552.85753250	Eh
Nuclear Repulsion	351.18880252	Eh
Electronic Energy	-904.04633503	Eh
One Electron Energy	-1468.01914813	Eh
Two Electron Energy	563.97281310	Eh
Potential Energy	-1102.35929594	Eh
Kinetic Energy	549.50176344	Eh
Virial Ratio	2.00610693

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17926	-0.20184	-0.02258
y	12.41661	-9.71800	2.69862
z	-2.07829	1.45239	-0.62589
μ [Debye]			7.04164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.8575325	Eh
Dispersion correction	-0.00387506	Eh
Final Single Point Energy	-552.81752453	Eh
CPCM Dielectric	-0.0567318	Eh
Nuclear Repulsion	351.18880252	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF3_orca
B	0.014102	-0.952873	0.214083
F	-1.324361	-1.194780	-0.063144
F	0.359151	-1.493965	1.444960
F	0.826797	-1.453185	-0.790757
O	0.234656	0.545415	0.296287
H	0.851973	0.966381	-0.400584
H	-0.600966	1.117816	0.428672
H	2.697201	1.522763	-1.038808
O	-1.852648	1.948671	0.664170
H	-2.073452	1.882909	1.601520
H	-2.575928	1.495674	0.212149
O	1.803885	1.620609	-1.391393
H	1.800176	1.077052	-2.190726

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	1.516664
B1	F2	1.388113
B1	F3	1.388127
B1	F4	1.385817
O5	H6	1.021725
O5	H7	1.021486
H8	O12	0.965351
O9	H11	0.965745
O9	H10	0.965248
O12	H13	0.966644

Solvation input


CPCM Dielectric	-0.05685222Eh
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	-552.85746396	Eh
Nuclear Repulsion	350.99100749	Eh
Electronic Energy	-903.84847145	Eh
One Electron Energy	-1467.63463777	Eh
Two Electron Energy	563.78616632	Eh
Potential Energy	-1102.35691215	Eh
Kinetic Energy	549.49944820	Eh
Virial Ratio	2.00611104

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20275	-0.21249	-0.00974
y	12.44670	-9.73135	2.71535
z	-2.10994	1.47169	-0.63824
μ [Debye]			7.09002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85746396	Eh
Dispersion correction	-0.00386828	Eh
Final Single Point Energy	-552.81753754	Eh
CPCM Dielectric	-0.05685222	Eh
Nuclear Repulsion	350.99100749	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF3_orca
B	0.010099	-0.957987	0.217012
F	-1.328720	-1.201696	-0.057521
F	0.353245	-1.485471	1.454342
F	0.821959	-1.469917	-0.782200
O	0.232295	0.541111	0.282778
H	0.850027	0.961666	-0.414047
H	-0.602526	1.112934	0.420181
H	2.696898	1.535213	-1.032746
O	-1.850398	1.948069	0.668819
H	-2.065669	1.870743	1.606185
H	-2.580670	1.510461	0.215321
O	1.806363	1.624801	-1.393590
H	1.817718	1.092598	-2.198158

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	1.516902
B1	F2	1.388236
B1	F3	1.388155
B1	F4	1.385501
O5	H6	1.021775
O5	H7	1.021170
H8	O12	0.965032
O9	H11	0.964603
O9	H10	0.964871
O12	H13	0.964727

Solvation input


CPCM Dielectric	-0.05701157Eh
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	-552.85734108	Eh
Nuclear Repulsion	350.76024916	Eh
Electronic Energy	-903.61759025	Eh
One Electron Energy	-1467.18630256	Eh
Two Electron Energy	563.56871231	Eh
Potential Energy	-1102.36097782	Eh
Kinetic Energy	549.50363674	Eh
Virial Ratio	2.00610315

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24037	-0.23081	0.00956
y	12.49017	-9.75328	2.73688
z	-2.15371	1.49851	-0.65520
μ [Debye]			7.15321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85734108	Eh
Dispersion correction	-0.00385962	Eh
Final Single Point Energy	-552.81753068	Eh
CPCM Dielectric	-0.05701157	Eh
Nuclear Repulsion	350.76024916	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF3_orca
B	0.008902	-0.958935	0.216808
F	-1.329818	-1.203642	-0.054774
F	0.353932	-1.484465	1.454104
F	0.819542	-1.471671	-0.782430
O	0.231096	0.540025	0.279168
H	0.849715	0.962331	-0.416018
H	-0.601779	1.113941	0.420704
H	2.695706	1.539300	-1.031229
O	-1.848867	1.949379	0.670004
H	-2.066714	1.868706	1.606128
H	-2.576517	1.511054	0.214105
O	1.805827	1.625241	-1.393916
H	1.819598	1.091262	-2.196274

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	1.516621
B1	F2	1.387735
B1	F3	1.387850
B1	F4	1.385104
O5	H6	1.021918
O5	H7	1.021319
H8	O12	0.964786
O9	H11	0.964078
O9	H10	0.964517
O12	H13	0.963899

Solvation input


CPCM Dielectric	-0.05703943Eh
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	-552.85732566	Eh
Nuclear Repulsion	350.79788531	Eh
Electronic Energy	-903.65521097	Eh
One Electron Energy	-1467.26070011	Eh
Two Electron Energy	563.60548914	Eh
Potential Energy	-1102.36986024	Eh
Kinetic Energy	549.51253458	Eh
Virial Ratio	2.00608683

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24901	-0.23484	0.01417
y	12.49702	-9.75812	2.73891
z	-2.15503	1.50067	-0.65436
μ [Debye]			7.15777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85732566	Eh
Dispersion correction	-0.0038596	Eh
Final Single Point Energy	-552.81753094	Eh
CPCM Dielectric	-0.05703943	Eh
Nuclear Repulsion	350.79788531	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF3_orca
B	0.008902	-0.958935	0.216808
F	-1.329818	-1.203642	-0.054774
F	0.353932	-1.484465	1.454104
F	0.819542	-1.471671	-0.782430
O	0.231096	0.540025	0.279168
H	0.849715	0.962331	-0.416018
H	-0.601779	1.113941	0.420704
H	2.695706	1.539300	-1.031229
O	-1.848867	1.949379	0.670004
H	-2.066714	1.868706	1.606128
H	-2.576517	1.511054	0.214105
O	1.805827	1.625241	-1.393916
H	1.819598	1.091262	-2.196274

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	1.516621
B1	F2	1.387735
B1	F3	1.387850
B1	F4	1.385104
O5	H6	1.021918
O5	H7	1.021319
H8	O12	0.964786
O9	H11	0.964078
O9	H10	0.964517
O12	H13	0.963899

Solvation input


CPCM Dielectric	-0.05703949Eh
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	-552.85730425	Eh
Nuclear Repulsion	350.79788531	Eh
Electronic Energy	-903.65518956	Eh
One Electron Energy	-1467.25956246	Eh
Two Electron Energy	563.60437290	Eh
Potential Energy	-1102.36841218	Eh
Kinetic Energy	549.51110792	Eh
Virial Ratio	2.00608941

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24901	-0.23485	0.01416
y	12.49702	-9.75808	2.73894
z	-2.15503	1.50062	-0.65441
μ [Debye]			7.15789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85730425	Eh
Dispersion correction	-0.0038596	Eh
Final Single Point Energy	-552.81750953	Eh
CPCM Dielectric	-0.05703949	Eh
Nuclear Repulsion	350.79788531	Eh

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