/6H2O/6Agua-BF3/gas CONF2

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF2_orca
B	1.558419	0.114861	0.140583
F	2.823881	0.184022	-0.342784
F	1.479953	-0.119192	1.499257
F	0.857338	1.306377	-0.188255
O	0.843705	-1.050042	-0.550262
H	0.057001	-1.431882	-0.048137
H	0.523672	-0.836386	-1.504616
H	-1.343428	-2.782756	0.934970
H	-2.335477	0.802516	-0.834774
H	-0.435227	-0.045606	2.799032
O	-0.176523	-0.425040	-2.767821
H	-1.070181	-0.162927	-2.432410
O	-1.613447	1.863365	0.619246
H	-1.794042	2.801198	0.710814
H	0.225256	0.362758	-3.140812
H	-0.678439	1.780691	0.352898
O	-2.466185	0.092167	-1.482539
H	-2.530726	-0.707265	-0.948850
O	-1.307211	-1.872251	0.633803
H	-1.397564	-1.292664	1.439401
O	-1.373686	-0.139723	2.604752
H	-1.599096	0.662122	2.102877

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	1.421042
B1	F2	1.356400
B1	O5	1.531366
B1	F3	1.380917
O5	H6	1.008382
O5	H7	1.029010
H8	O19	0.959704
H9	O17	0.970196
H10	O21	0.962968
O11	H15	0.959778
O11	H12	0.989863
O13	H16	0.975713
O13	H14	0.959443
O17	H18	0.963370
O19	H20	0.996530
O21	H22	0.972442

Total SCF energy

	Value	Units
Total Energy	-781.69580095	Eh
Nuclear Repulsion	696.58398585	Eh
Electronic Energy	-1478.27978680	Eh
One Electron Energy	-2471.50989640	Eh
Two Electron Energy	993.23010959	Eh
Potential Energy	-1558.68674403	Eh
Kinetic Energy	776.99094308	Eh
Virial Ratio	2.00605523

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.88234	16.34331	-1.53903
y	-2.26339	2.65812	0.39473
z	-1.74069	1.95066	0.20998
μ [Debye]			4.07364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69580095	Eh
Dispersion correction	-0.0090267	Eh
Final Single Point Energy	-781.62383552	Eh
Nuclear Repulsion	696.58398585	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF2_orca
B	1.558819	0.115729	0.140253
F	2.824180	0.184943	-0.344631
F	1.481511	-0.118148	1.499272
F	0.857268	1.307458	-0.188360
O	0.843767	-1.049371	-0.549965
H	0.057406	-1.431079	-0.047669
H	0.523531	-0.836873	-1.504375
H	-1.345627	-2.781601	0.933111
H	-2.334846	0.802816	-0.834965
H	-0.435119	-0.047196	2.798278
O	-0.176606	-0.427737	-2.768160
H	-1.069000	-0.162286	-2.432267
O	-1.614046	1.863153	0.621016
H	-1.795063	2.800495	0.713460
H	0.226828	0.358590	-3.143970
H	-0.679213	1.781729	0.353800
O	-2.465001	0.092138	-1.482470
H	-2.530533	-0.707046	-0.948242
O	-1.307659	-1.870647	0.633204
H	-1.398948	-1.292047	1.439604
O	-1.373945	-0.140347	2.605434
H	-1.599732	0.661593	2.103878

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	1.421400
B1	F2	1.356850
B1	O5	1.531391
B1	F3	1.381162
O5	H6	1.008150
O5	H7	1.028885
H8	O19	0.959804
H9	O17	0.970189
H10	O21	0.962943
O11	H15	0.960366
O11	H12	0.989775
O13	H16	0.975678
O13	H14	0.959126
O17	H18	0.963529
O19	H20	0.996691
O21	H22	0.972443

Total SCF energy

	Value	Units
Total Energy	-781.69578617	Eh
Nuclear Repulsion	696.51768859	Eh
Electronic Energy	-1478.21347475	Eh
One Electron Energy	-2471.38059072	Eh
Two Electron Energy	993.16711597	Eh
Potential Energy	-1558.68441521	Eh
Kinetic Energy	776.98862905	Eh
Virial Ratio	2.00605821

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.88775	16.34608	-1.54167
y	-2.27137	2.66498	0.39361
z	-1.73794	1.94632	0.20839
μ [Debye]			4.07886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69578617	Eh
Dispersion correction	-0.00902579	Eh
Final Single Point Energy	-781.62383782	Eh
Nuclear Repulsion	696.51768859	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF2_orca
B	1.558819	0.115729	0.140253
F	2.824180	0.184943	-0.344631
F	1.481511	-0.118148	1.499272
F	0.857268	1.307458	-0.188360
O	0.843767	-1.049371	-0.549965
H	0.057406	-1.431079	-0.047669
H	0.523531	-0.836873	-1.504375
H	-1.345627	-2.781601	0.933111
H	-2.334846	0.802816	-0.834965
H	-0.435119	-0.047196	2.798278
O	-0.176606	-0.427737	-2.768160
H	-1.069000	-0.162286	-2.432267
O	-1.614046	1.863153	0.621016
H	-1.795063	2.800495	0.713460
H	0.226828	0.358590	-3.143970
H	-0.679213	1.781729	0.353800
O	-2.465001	0.092138	-1.482470
H	-2.530533	-0.707046	-0.948242
O	-1.307659	-1.870647	0.633204
H	-1.398948	-1.292047	1.439604
O	-1.373945	-0.140347	2.605434
H	-1.599732	0.661593	2.103878

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	1.421400
B1	F2	1.356850
B1	O5	1.531391
B1	F3	1.381162
O5	H6	1.008150
O5	H7	1.028885
H8	O19	0.959804
H9	O17	0.970189
H10	O21	0.962943
O11	H15	0.960366
O11	H12	0.989775
O13	H16	0.975678
O13	H14	0.959126
O17	H18	0.963529
O19	H20	0.996691
O21	H22	0.972443

Total SCF energy

	Value	Units
Total Energy	-781.69577938	Eh
Nuclear Repulsion	696.51768859	Eh
Electronic Energy	-1478.21346796	Eh
One Electron Energy	-2471.38011320	Eh
Two Electron Energy	993.16664524	Eh
Potential Energy	-1558.68395789	Eh
Kinetic Energy	776.98817851	Eh
Virial Ratio	2.00605878

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.88775	16.34608	-1.54167
y	-2.27137	2.66497	0.39360
z	-1.73794	1.94630	0.20837
μ [Debye]			4.07883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69577938	Eh
Dispersion correction	-0.00902579	Eh
Final Single Point Energy	-781.62383103	Eh
Nuclear Repulsion	696.51768859	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498606
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results