/8H2O/8h2O-BF3/water CONF108

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF108_orca
B	-0.640845	-1.489691	0.181368
F	0.140467	-2.615737	0.401082
F	-0.231921	-0.890581	-1.028161
F	-1.984721	-1.820216	0.102595
O	-0.453705	-0.559094	1.329599
H	0.442944	0.007003	1.383847
H	-1.256042	0.043493	1.591309
H	2.090733	1.821841	-1.133331
H	-3.651978	0.506330	-0.693951
O	-2.370062	0.913803	1.992170
H	-2.837010	1.120636	1.139791
O	1.628292	0.752000	1.502781
H	1.610476	1.445518	0.792695
H	-2.987984	0.376655	2.500626
H	2.329728	0.132040	1.219229
O	1.638853	2.472112	-0.556743
H	0.716249	2.440283	-0.861798
O	-3.454363	1.394563	-0.390570
H	-2.633245	1.634715	-0.863524
O	-0.986159	1.871846	-1.563772
H	-0.707484	0.946685	-1.506707
H	-1.018457	2.061599	-2.507641
O	2.756232	0.370680	-1.996970
H	1.919758	-0.030546	-2.248604
H	3.049748	-0.157358	-1.234030
O	3.342746	-1.096801	0.341920
H	2.810879	-1.902335	0.353990
H	4.212324	-1.361485	0.667522

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	F2	1.388057
B1	O5	1.489787
B1	F4	1.386165
B1	F3	1.410359
O5	H7	1.036990
O5	H6	1.061785
H8	O16	0.979542
H9	O18	0.959192
O10	H11	0.993665
O10	H14	0.963786
O12	H15	0.978143
O12	H13	0.992727
O16	H17	0.972250
O18	H19	0.977544
O20	H21	0.967904
O20	H22	0.963295
O23	H25	0.973167
O23	H24	0.961244
O26	H27	0.965357
O26	H28	0.965526

Solvation input


CPCM Dielectric	-0.08351550Eh
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	-934.31307069	Eh
Nuclear Repulsion	940.68427714	Eh
Electronic Energy	-1874.99734783	Eh
One Electron Energy	-3168.95964859	Eh
Two Electron Energy	1293.96230076	Eh
Potential Energy	-1862.83856102	Eh
Kinetic Energy	928.52549032	Eh
Virial Ratio	2.00623309

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.74852	-6.20524	0.54328
y	15.23547	-15.95366	-0.71819
z	-1.01661	0.06527	-0.95134
μ [Debye]			3.32965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31307069	Eh
Dispersion correction	-0.01166452	Eh
Final Single Point Energy	-934.22966997	Eh
CPCM Dielectric	-0.0835155	Eh
Nuclear Repulsion	940.68427714	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF108_orca
B	-0.642674	-1.495242	0.184335
F	0.137173	-2.622491	0.409060
F	-0.233210	-0.899945	-1.026927
F	-1.987642	-1.823021	0.105046
O	-0.455200	-0.559214	1.328458
H	0.442907	0.004812	1.383051
H	-1.256969	0.043979	1.590013
H	2.101618	1.826504	-1.130385
H	-3.663115	0.513109	-0.695108
O	-2.372353	0.913404	1.992586
H	-2.837698	1.125890	1.141020
O	1.628278	0.749271	1.502340
H	1.611834	1.444099	0.792985
H	-2.992186	0.374438	2.496692
H	2.329018	0.128590	1.217224
O	1.641968	2.473216	-0.555311
H	0.721744	2.436694	-0.866299
O	-3.456213	1.402352	-0.389976
H	-2.633012	1.634113	-0.865124
O	-0.985538	1.871139	-1.561302
H	-0.710844	0.944939	-1.503744
H	-1.021501	2.058075	-2.505875
O	2.759990	0.374922	-2.001563
H	1.920448	-0.023437	-2.251387
H	3.051873	-0.155455	-1.238922
O	3.342397	-1.096277	0.342186
H	2.821494	-1.906943	0.352937
H	4.212850	-1.349564	0.668588

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	F2	1.389012
B1	O5	1.490071
B1	F4	1.386602
B1	F3	1.410388
O5	H7	1.036864
O5	H6	1.061933
H8	O16	0.979911
H9	O18	0.962635
O10	H11	0.993409
O10	H14	0.963743
O12	H15	0.978556
O12	H13	0.993097
O16	H17	0.972039
O18	H19	0.978335
O20	H21	0.967789
O20	H22	0.963565
O23	H25	0.973713
O23	H24	0.962254
O26	H27	0.963657
O26	H28	0.963525

Solvation input


CPCM Dielectric	-0.08383029Eh
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	-934.31290546	Eh
Nuclear Repulsion	939.99308108	Eh
Electronic Energy	-1874.30598655	Eh
One Electron Energy	-3167.59806453	Eh
Two Electron Energy	1293.29207798	Eh
Potential Energy	-1862.82991840	Eh
Kinetic Energy	928.51701294	Eh
Virial Ratio	2.00624210

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.77135	-6.21704	0.55431
y	15.28484	-15.99704	-0.71220
z	-1.05482	0.08599	-0.96884
μ [Debye]			3.36549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31290546	Eh
Dispersion correction	-0.01164665	Eh
Final Single Point Energy	-934.2296895	Eh
CPCM Dielectric	-0.08383029	Eh
Nuclear Repulsion	939.99308108	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF108_orca
B	-0.642674	-1.495242	0.184335
F	0.137173	-2.622491	0.409060
F	-0.233210	-0.899945	-1.026927
F	-1.987642	-1.823021	0.105046
O	-0.455200	-0.559214	1.328458
H	0.442907	0.004812	1.383051
H	-1.256969	0.043979	1.590013
H	2.101618	1.826504	-1.130385
H	-3.663115	0.513109	-0.695108
O	-2.372353	0.913404	1.992586
H	-2.837698	1.125890	1.141020
O	1.628278	0.749271	1.502340
H	1.611834	1.444099	0.792985
H	-2.992186	0.374438	2.496692
H	2.329018	0.128590	1.217224
O	1.641968	2.473216	-0.555311
H	0.721744	2.436694	-0.866299
O	-3.456213	1.402352	-0.389976
H	-2.633012	1.634113	-0.865124
O	-0.985538	1.871139	-1.561302
H	-0.710844	0.944939	-1.503744
H	-1.021501	2.058075	-2.505875
O	2.759990	0.374922	-2.001563
H	1.920448	-0.023437	-2.251387
H	3.051873	-0.155455	-1.238922
O	3.342397	-1.096277	0.342186
H	2.821494	-1.906943	0.352937
H	4.212850	-1.349564	0.668588

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	F2	1.389012
B1	O5	1.490071
B1	F4	1.386602
B1	F3	1.410388
O5	H7	1.036864
O5	H6	1.061933
H8	O16	0.979911
H9	O18	0.962635
O10	H11	0.993409
O10	H14	0.963743
O12	H15	0.978556
O12	H13	0.993097
O16	H17	0.972039
O18	H19	0.978335
O20	H21	0.967789
O20	H22	0.963565
O23	H25	0.973713
O23	H24	0.962254
O26	H27	0.963657
O26	H28	0.963525

Solvation input


CPCM Dielectric	-0.08382787Eh
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	-934.31285976	Eh
Nuclear Repulsion	939.99308108	Eh
Electronic Energy	-1874.30594084	Eh
One Electron Energy	-3167.59569358	Eh
Two Electron Energy	1293.28975275	Eh
Potential Energy	-1862.82692368	Eh
Kinetic Energy	928.51406392	Eh
Virial Ratio	2.00624524

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.77135	-6.21706	0.55429
y	15.28484	-15.99690	-0.71206
z	-1.05482	0.08598	-0.96884
μ [Debye]			3.36529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31285976	Eh
Dispersion correction	-0.01164665	Eh
Final Single Point Energy	-934.2296438	Eh
CPCM Dielectric	-0.08382787	Eh
Nuclear Repulsion	939.99308108	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF108_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495827
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