/8H2O/8h2O-BF3/water CONF2

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF2_orca
B	-0.472875	-1.426610	-0.041900
F	-1.706035	-2.071964	0.042642
F	0.553227	-2.359058	-0.147146
F	-0.461103	-0.579591	-1.150824
O	-0.281282	-0.649568	1.222783
H	0.646616	-0.209956	1.344789
H	-1.014463	0.111543	1.376491
H	1.952782	3.289038	-0.342281
H	-4.469801	0.099409	-0.033034
O	-1.966565	1.127177	1.522334
H	-1.765805	1.739824	0.769171
O	1.948222	0.507517	1.518340
H	2.595242	-0.020599	1.012367
H	-2.822885	0.696016	1.295845
H	1.815502	1.308783	0.966538
O	1.438116	2.475548	-0.326340
H	1.784677	1.920874	-1.067951
O	-4.191693	-0.278232	0.808076
H	-3.701567	-1.069926	0.558019
O	3.482324	-0.968200	-0.299093
H	4.390149	-1.280553	-0.220743
H	2.942565	-1.764036	-0.362850
O	2.358143	0.768714	-2.195410
H	2.847512	0.161225	-1.610116
H	1.547363	0.291098	-2.400141
O	-1.277531	2.677880	-0.562536
H	-0.297592	2.654981	-0.502108
H	-1.482735	2.110450	-1.312175

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	1.390475
B1	F2	1.394386
B1	F4	1.395454
B1	O5	1.496638
O5	H7	1.067928
O5	H6	1.033992
H8	O16	0.962757
H9	O18	0.963028
O10	H11	0.991411
O10	H14	0.985130
O12	H15	0.981900
O12	H13	0.976499
O16	H17	0.988815
O18	H19	0.964122
O20	H21	0.963249
O20	H22	0.963722
O23	H25	0.963014
O23	H24	0.975240
O26	H27	0.982067
O26	H28	0.962312

Solvation input


CPCM Dielectric	-0.07775668Eh
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	-934.31502409	Eh
Nuclear Repulsion	939.61217961	Eh
Electronic Energy	-1873.92720369	Eh
One Electron Energy	-3167.46285940	Eh
Two Electron Energy	1293.53565570	Eh
Potential Energy	-1862.82346734	Eh
Kinetic Energy	928.50844325	Eh
Virial Ratio	2.00625367

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.89728	-4.43052	2.46676
y	15.76536	-15.02248	0.74288
z	0.60525	-2.45662	-1.85137
μ [Debye]			8.06369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31502409	Eh
Dispersion correction	-0.01159832	Eh
Final Single Point Energy	-934.2312423	Eh
CPCM Dielectric	-0.07775668	Eh
Nuclear Repulsion	939.61217961	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF2_orca
B	-0.471179	-1.423175	-0.043378
F	-1.703542	-2.071419	0.036702
F	0.556771	-2.354436	-0.148291
F	-0.460024	-0.574137	-1.150750
O	-0.281737	-0.647585	1.221855
H	0.647166	-0.209496	1.343830
H	-1.013083	0.114695	1.376957
H	1.954636	3.286234	-0.341335
H	-4.470196	0.101528	-0.028676
O	-1.966452	1.129542	1.523762
H	-1.768546	1.740712	0.768710
O	1.947833	0.507122	1.521553
H	2.593057	-0.022932	1.015112
H	-2.821780	0.695591	1.298180
H	1.815547	1.307155	0.967596
O	1.438731	2.473362	-0.325875
H	1.787034	1.918008	-1.066487
O	-4.189103	-0.279389	0.809770
H	-3.703047	-1.071483	0.554631
O	3.474659	-0.972536	-0.296108
H	4.389321	-1.264357	-0.216480
H	2.954118	-1.780326	-0.364752
O	2.356597	0.766852	-2.198345
H	2.842583	0.159444	-1.610038
H	1.546522	0.289339	-2.405978
O	-1.278737	2.679618	-0.563000
H	-0.299197	2.653750	-0.505812
H	-1.487445	2.110110	-1.310610

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	1.391019
B1	F2	1.394759
B1	F4	1.395444
B1	O5	1.496076
O5	H7	1.067705
O5	H6	1.034244
H8	O16	0.962890
H9	O18	0.962862
O10	H11	0.991362
O10	H14	0.985285
O12	H15	0.982049
O12	H13	0.976603
O16	H17	0.989060
O18	H19	0.963722
O20	H21	0.963383
O20	H22	0.963431
O23	H25	0.962991
O23	H24	0.975311
O26	H27	0.981549
O26	H28	0.962714

Solvation input


CPCM Dielectric	-0.07788577Eh
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	-934.31500127	Eh
Nuclear Repulsion	939.78354644	Eh
Electronic Energy	-1874.09854771	Eh
One Electron Energy	-3167.83580798	Eh
Two Electron Energy	1293.73726026	Eh
Potential Energy	-1862.82304111	Eh
Kinetic Energy	928.50803984	Eh
Virial Ratio	2.00625408

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.88707	-4.41191	2.47516
y	15.73416	-14.99539	0.73878
z	0.61900	-2.47249	-1.85348
μ [Debye]			8.08100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31500127	Eh
Dispersion correction	-0.01159879	Eh
Final Single Point Energy	-934.23125021	Eh
CPCM Dielectric	-0.07788577	Eh
Nuclear Repulsion	939.78354644	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF2_orca
B	-0.471179	-1.423175	-0.043378
F	-1.703542	-2.071419	0.036702
F	0.556771	-2.354436	-0.148291
F	-0.460024	-0.574137	-1.150750
O	-0.281737	-0.647585	1.221855
H	0.647166	-0.209496	1.343830
H	-1.013083	0.114695	1.376957
H	1.954636	3.286234	-0.341335
H	-4.470196	0.101528	-0.028676
O	-1.966452	1.129542	1.523762
H	-1.768546	1.740712	0.768710
O	1.947833	0.507122	1.521553
H	2.593057	-0.022932	1.015112
H	-2.821780	0.695591	1.298180
H	1.815547	1.307155	0.967596
O	1.438731	2.473362	-0.325875
H	1.787034	1.918008	-1.066487
O	-4.189103	-0.279389	0.809770
H	-3.703047	-1.071483	0.554631
O	3.474659	-0.972536	-0.296108
H	4.389321	-1.264357	-0.216480
H	2.954118	-1.780326	-0.364752
O	2.356597	0.766852	-2.198345
H	2.842583	0.159444	-1.610038
H	1.546522	0.289339	-2.405978
O	-1.278737	2.679618	-0.563000
H	-0.299197	2.653750	-0.505812
H	-1.487445	2.110110	-1.310610

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	1.391019
B1	F2	1.394759
B1	F4	1.395444
B1	O5	1.496076
O5	H7	1.067705
O5	H6	1.034244
H8	O16	0.962890
H9	O18	0.962862
O10	H11	0.991362
O10	H14	0.985285
O12	H15	0.982049
O12	H13	0.976603
O16	H17	0.989060
O18	H19	0.963722
O20	H21	0.963383
O20	H22	0.963431
O23	H25	0.962991
O23	H24	0.975311
O26	H27	0.981549
O26	H28	0.962714

Solvation input


CPCM Dielectric	-0.07788512Eh
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	-934.31498522	Eh
Nuclear Repulsion	939.78354644	Eh
Electronic Energy	-1874.09853166	Eh
One Electron Energy	-3167.83496515	Eh
Two Electron Energy	1293.73643349	Eh
Potential Energy	-1862.82196799	Eh
Kinetic Energy	928.50698278	Eh
Virial Ratio	2.00625521

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.88707	-4.41193	2.47514
y	15.73416	-14.99540	0.73877
z	0.61900	-2.47244	-1.85344
μ [Debye]			8.08090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31498522	Eh
Dispersion correction	-0.01159879	Eh
Final Single Point Energy	-934.23123415	Eh
CPCM Dielectric	-0.07788512	Eh
Nuclear Repulsion	939.78354644	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495875
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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

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