/3H2O/3Agua-BF3/gas CONF3_orca

Title:	/3H2O/3Agua-BF3/gas CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495967
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 )

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/gas CONF3_orca
B	-0.036743	-0.795143	0.154967
F	-1.310590	-0.831375	-0.388128
F	0.012735	-1.351576	1.397846
F	0.913047	-1.275539	-0.717904
O	0.319286	0.738852	0.353101
H	0.874697	1.121186	-0.382260
H	-0.493559	1.288981	0.532971
H	2.806718	1.543946	-1.237247
O	-2.022349	1.804138	0.832622
H	-2.238039	1.650315	1.757151
H	-2.499433	1.122842	0.344786
O	1.918477	1.452567	-1.594058
H	1.916168	0.613188	-2.067154

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	1.362650
B1	F2	1.385262
B1	F4	1.376512
B1	O5	1.587184
O5	H6	0.997706
O5	H7	0.997854
H8	O12	0.961580
O9	H10	0.961737
O9	H11	0.964239
O12	H13	0.963526

Total SCF energy

	Value	Units
Total Energy	-552.82265984	Eh
Nuclear Repulsion	353.88920543	Eh
Electronic Energy	-906.71186527	Eh
One Electron Energy	-1472.71225999	Eh
Two Electron Energy	566.00039472	Eh
Potential Energy	-1102.36873916	Eh
Kinetic Energy	549.54607932	Eh
Virial Ratio	2.00596234

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79967	-0.48898	0.31069
y	10.80347	-9.22569	1.57778
z	-1.37373	1.24083	-0.13291
μ [Debye]			4.10135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.82265984	Eh
Dispersion correction	-0.00398995	Eh
Final Single Point Energy	-552.77998752	Eh
Nuclear Repulsion	353.88920543	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/gas CONF3_orca
B	-0.036271	-0.793788	0.154263
F	-1.309372	-0.831656	-0.389030
F	0.013342	-1.349907	1.396821
F	0.914655	-1.273858	-0.717661
O	0.319190	0.740108	0.351643
H	0.872921	1.122588	-0.385007
H	-0.494153	1.289157	0.532606
H	2.807861	1.540811	-1.238028
O	-2.022301	1.803293	0.833555
H	-2.235981	1.647006	1.757565
H	-2.501580	1.124862	0.344606
O	1.919296	1.452589	-1.593021
H	1.912806	0.611179	-2.061618

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	1.362234
B1	F2	1.384698
B1	F4	1.376582
B1	O5	1.586867
O5	H6	0.997779
O5	H7	0.997862
H8	O12	0.960911
O9	H10	0.961186
O9	H11	0.963871
O12	H13	0.963118

Total SCF energy

	Value	Units
Total Energy	-552.82268686	Eh
Nuclear Repulsion	353.99257528	Eh
Electronic Energy	-906.81526213	Eh
One Electron Energy	-1472.91240459	Eh
Two Electron Energy	566.09714245	Eh
Potential Energy	-1102.37606526	Eh
Kinetic Energy	549.55337840	Eh
Virial Ratio	2.00594903

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79039	-0.48739	0.30300
y	10.79374	-9.21948	1.57425
z	-1.36936	1.23830	-0.13106
μ [Debye]			4.08847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.82268686	Eh
Dispersion correction	-0.00399204	Eh
Final Single Point Energy	-552.77998227	Eh
Nuclear Repulsion	353.99257528	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/gas CONF3_orca
B	-0.034455	-0.789641	0.151755
F	-1.304747	-0.831224	-0.395061
F	0.012976	-1.345661	1.393715
F	0.921104	-1.268032	-0.716739
O	0.317992	0.744141	0.349829
H	0.872991	1.129015	-0.385112
H	-0.497137	1.290705	0.530633
H	2.807199	1.534363	-1.239992
O	-2.023048	1.801832	0.837589
H	-2.231849	1.636985	1.760658
H	-2.506709	1.130464	0.344065
O	1.918439	1.448173	-1.593339
H	1.907656	0.601269	-2.051308

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	1.361570
B1	F2	1.383611
B1	F4	1.377038
B1	O5	1.586171
O5	H6	0.998143
O5	H7	0.997927
H8	O12	0.960301
O9	H10	0.960640
O9	H11	0.963446
O12	H13	0.962859

Total SCF energy

	Value	Units
Total Energy	-552.82277453	Eh
Nuclear Repulsion	354.22488596	Eh
Electronic Energy	-907.04766049	Eh
One Electron Energy	-1473.36935887	Eh
Two Electron Energy	566.32169838	Eh
Potential Energy	-1102.38351573	Eh
Kinetic Energy	549.56074119	Eh
Virial Ratio	2.00593571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.76698	-0.47694	0.29004
y	10.76529	-9.19704	1.56825
z	-1.34902	1.22548	-0.12354
μ [Debye]			4.06591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.82277453	Eh
Dispersion correction	-0.00399715	Eh
Final Single Point Energy	-552.77999827	Eh
Nuclear Repulsion	354.22488596	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/gas CONF3_orca
B	-0.033770	-0.786850	0.150667
F	-1.303535	-0.829543	-0.397173
F	0.013321	-1.342306	1.393136
F	0.922730	-1.265631	-0.717231
O	0.317086	0.747088	0.348253
H	0.871931	1.131990	-0.387087
H	-0.498422	1.292939	0.530174
H	2.808166	1.532427	-1.240326
O	-2.024028	1.800707	0.840596
H	-2.230182	1.628354	1.763388
H	-2.509488	1.133395	0.342950
O	1.919277	1.445311	-1.594528
H	1.907327	0.594511	-2.046122

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	1.361792
B1	F2	1.383566
B1	F4	1.377451
B1	O5	1.585909
O5	H6	0.998362
O5	H7	0.998049
H8	O12	0.960818
O9	H10	0.961119
O9	H11	0.963654
O12	H13	0.963297

Total SCF energy

	Value	Units
Total Energy	-552.82281792	Eh
Nuclear Repulsion	354.27733353	Eh
Electronic Energy	-907.10015145	Eh
One Electron Energy	-1473.47335164	Eh
Two Electron Energy	566.37320019	Eh
Potential Energy	-1102.37862374	Eh
Kinetic Energy	549.55580582	Eh
Virial Ratio	2.00594482

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.76001	-0.47394	0.28607
y	10.74510	-9.18185	1.56325
z	-1.34033	1.22052	-0.11982
μ [Debye]			4.05091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.82281792	Eh
Dispersion correction	-0.00399941	Eh
Final Single Point Energy	-552.78000212	Eh
Nuclear Repulsion	354.27733353	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/gas CONF3_orca
B	-0.033770	-0.786850	0.150667
F	-1.303535	-0.829543	-0.397173
F	0.013321	-1.342306	1.393136
F	0.922730	-1.265631	-0.717231
O	0.317086	0.747088	0.348253
H	0.871931	1.131990	-0.387087
H	-0.498422	1.292939	0.530174
H	2.808166	1.532427	-1.240326
O	-2.024028	1.800707	0.840596
H	-2.230182	1.628354	1.763388
H	-2.509488	1.133395	0.342950
O	1.919277	1.445311	-1.594528
H	1.907327	0.594511	-2.046122

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	1.361792
B1	F2	1.383566
B1	F4	1.377451
B1	O5	1.585909
O5	H6	0.998362
O5	H7	0.998049
H8	O12	0.960818
O9	H10	0.961119
O9	H11	0.963654
O12	H13	0.963297

Total SCF energy

	Value	Units
Total Energy	-552.82283251	Eh
Nuclear Repulsion	354.27733353	Eh
Electronic Energy	-907.10016604	Eh
One Electron Energy	-1473.47417948	Eh
Two Electron Energy	566.37401344	Eh
Potential Energy	-1102.37955423	Eh
Kinetic Energy	549.55672172	Eh
Virial Ratio	2.00594317

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.76001	-0.47388	0.28613
y	10.74510	-9.18193	1.56317
z	-1.34033	1.22050	-0.11983
μ [Debye]			4.05075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.82283251	Eh
Dispersion correction	-0.00399941	Eh
Final Single Point Energy	-552.78001671	Eh
Nuclear Repulsion	354.27733353	Eh

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