/8H2O/8h2O-BF3/water CONF27

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF27_orca
B	0.523842	-1.632145	-0.767592
F	-0.496955	-2.306503	-1.424256
F	1.650608	-2.434173	-0.635374
F	0.863929	-0.473481	-1.470241
O	0.042775	-1.296598	0.616069
H	0.635891	-0.581511	1.149569
H	-0.927002	-1.004272	0.699149
H	0.083445	1.735328	-1.930910
H	-2.342222	-0.233174	-2.222279
O	-2.366545	-0.455294	0.887026
H	-2.970631	-1.091754	1.285634
O	1.376934	0.390712	1.809076
H	0.975253	1.239306	1.507837
H	-2.330153	0.329789	1.502594
H	2.271076	0.340921	1.395149
O	-0.652781	2.258376	-1.598183
H	-1.419106	1.640612	-1.636202
O	-2.714299	0.475492	-1.687445
H	-2.687019	0.124092	-0.775745
O	-0.001567	2.556596	0.962209
H	-0.241506	2.474003	0.001487
H	0.343327	3.447630	1.079527
O	3.758491	0.049609	0.561001
H	3.538199	0.295676	-0.343945
H	3.788213	-0.913211	0.536199
O	-2.136290	1.688839	2.405703
H	-1.740940	1.381364	3.228318
H	-1.391531	2.107367	1.920071

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	1.397096
B1	F3	1.389364
B1	O5	1.502842
B1	F2	1.388522
O5	H6	1.071335
O5	H7	1.016280
H8	O16	0.962453
H9	O18	0.962651
O10	H14	0.998300
O10	H11	0.963789
O12	H15	0.986562
O12	H13	0.986004
O16	H17	0.985054
O18	H19	0.977457
O20	H22	0.962630
O20	H21	0.993670
O23	H24	0.963330
O23	H25	0.963598
O26	H28	0.982685
O26	H27	0.963088

Solvation input


CPCM Dielectric	-0.07774594Eh
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	-934.31404137	Eh
Nuclear Repulsion	941.61233938	Eh
Electronic Energy	-1875.92638074	Eh
One Electron Energy	-3171.04909352	Eh
Two Electron Energy	1295.12271277	Eh
Potential Energy	-1862.83784333	Eh
Kinetic Energy	928.52380197	Eh
Virial Ratio	2.00623596

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.25293	6.29725	0.04432
y	17.54382	-16.04574	1.49808
z	11.10121	-9.15293	1.94828
μ [Debye]			6.24786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31404137	Eh
Dispersion correction	-0.01168413	Eh
Final Single Point Energy	-934.23174076	Eh
CPCM Dielectric	-0.07774594	Eh
Nuclear Repulsion	941.61233938	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF27_orca
B	0.523726	-1.632399	-0.768396
F	-0.498941	-2.304774	-1.424162
F	1.649376	-2.436299	-0.637807
F	0.864942	-0.473923	-1.470746
O	0.044261	-1.297079	0.615921
H	0.637727	-0.582250	1.149358
H	-0.925248	-1.004290	0.699815
H	0.083361	1.732676	-1.929412
H	-2.344919	-0.231257	-2.224601
O	-2.365130	-0.456945	0.887703
H	-2.969237	-1.092827	1.287164
O	1.377602	0.390416	1.809221
H	0.976060	1.238978	1.507722
H	-2.331819	0.330902	1.499978
H	2.271786	0.340794	1.395828
O	-0.651795	2.257981	-1.598016
H	-1.419224	1.641505	-1.634663
O	-2.713904	0.475841	-1.685591
H	-2.684629	0.120506	-0.775497
O	0.000148	2.556661	0.962295
H	-0.241926	2.474611	0.002059
H	0.343713	3.448152	1.079940
O	3.756681	0.050921	0.559316
H	3.538476	0.294791	-0.346665
H	3.791532	-0.911841	0.535708
O	-2.137834	1.690932	2.400791
H	-1.757832	1.388404	3.232386
H	-1.383525	2.103435	1.924786

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	1.397065
B1	F3	1.389387
B1	O5	1.502884
B1	F2	1.388512
O5	H6	1.071325
O5	H7	1.016224
H8	O16	0.962405
H9	O18	0.962637
O10	H14	0.998345
O10	H11	0.963774
O12	H15	0.986368
O12	H13	0.986000
O16	H17	0.985055
O18	H19	0.977441
O20	H22	0.962618
O20	H21	0.993673
O23	H24	0.963269
O23	H25	0.963682
O26	H28	0.982711
O26	H27	0.963055

Solvation input


CPCM Dielectric	-0.07769819Eh
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	-934.31404775	Eh
Nuclear Repulsion	941.65355007	Eh
Electronic Energy	-1875.96759782	Eh
One Electron Energy	-3171.15507463	Eh
Two Electron Energy	1295.18747681	Eh
Potential Energy	-1862.83913624	Eh
Kinetic Energy	928.52508850	Eh
Virial Ratio	2.00623457

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.25217	6.29384	0.04167
y	17.54506	-16.04789	1.49717
z	11.11774	-9.15585	1.96190
μ [Debye]			6.27381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31404775	Eh
Dispersion correction	-0.01168173	Eh
Final Single Point Energy	-934.23174607	Eh
CPCM Dielectric	-0.07769819	Eh
Nuclear Repulsion	941.65355007	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF27_orca
B	0.523726	-1.632399	-0.768396
F	-0.498941	-2.304774	-1.424162
F	1.649376	-2.436299	-0.637807
F	0.864942	-0.473923	-1.470746
O	0.044261	-1.297079	0.615921
H	0.637727	-0.582250	1.149358
H	-0.925248	-1.004290	0.699815
H	0.083361	1.732676	-1.929412
H	-2.344919	-0.231257	-2.224601
O	-2.365130	-0.456945	0.887703
H	-2.969237	-1.092827	1.287164
O	1.377602	0.390416	1.809221
H	0.976060	1.238978	1.507722
H	-2.331819	0.330902	1.499978
H	2.271786	0.340794	1.395828
O	-0.651795	2.257981	-1.598016
H	-1.419224	1.641505	-1.634663
O	-2.713904	0.475841	-1.685591
H	-2.684629	0.120506	-0.775497
O	0.000148	2.556661	0.962295
H	-0.241926	2.474611	0.002059
H	0.343713	3.448152	1.079940
O	3.756681	0.050921	0.559316
H	3.538476	0.294791	-0.346665
H	3.791532	-0.911841	0.535708
O	-2.137834	1.690932	2.400791
H	-1.757832	1.388404	3.232386
H	-1.383525	2.103435	1.924786

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	1.397065
B1	F3	1.389387
B1	O5	1.502884
B1	F2	1.388512
O5	H6	1.071325
O5	H7	1.016224
H8	O16	0.962405
H9	O18	0.962637
O10	H14	0.998345
O10	H11	0.963774
O12	H15	0.986368
O12	H13	0.986000
O16	H17	0.985055
O18	H19	0.977441
O20	H22	0.962618
O20	H21	0.993673
O23	H24	0.963269
O23	H25	0.963682
O26	H28	0.982711
O26	H27	0.963055

Solvation input


CPCM Dielectric	-0.07769913Eh
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	-934.31404660	Eh
Nuclear Repulsion	941.65355007	Eh
Electronic Energy	-1875.96759667	Eh
One Electron Energy	-3171.15504346	Eh
Two Electron Energy	1295.18744680	Eh
Potential Energy	-1862.83900239	Eh
Kinetic Energy	928.52495579	Eh
Virial Ratio	2.00623472

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.25217	6.29394	0.04177
y	17.54506	-16.04801	1.49704
z	11.11774	-9.15575	1.96200
μ [Debye]			6.27383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3140466	Eh
Dispersion correction	-0.01168173	Eh
Final Single Point Energy	-934.23174492	Eh
CPCM Dielectric	-0.07769913	Eh
Nuclear Repulsion	941.65355007	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495891
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