/8H2O/8h2O-BF3/water CONF145

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF145_orca
B	0.485458	-1.272333	-0.281400
F	1.599304	-1.050391	-1.084512
F	-0.675396	-1.233456	-1.063086
F	0.574805	-2.505101	0.353146
O	0.450923	-0.211523	0.771986
H	0.527897	0.762999	0.409600
H	-0.402682	-0.252277	1.414032
H	3.327289	1.550342	-1.011682
H	-2.571444	2.531138	1.579935
O	-1.548968	-0.283585	2.205114
H	-2.006859	-1.121916	1.962918
O	0.571767	2.131591	-0.111396
H	-0.215793	2.165244	-0.683308
H	-2.116984	0.450323	1.857236
H	1.358292	2.179149	-0.708592
O	2.810168	2.135241	-1.604220
H	2.594868	1.577817	-2.358683
O	-2.977392	1.750878	1.189277
H	-2.673775	1.759725	0.260156
O	-1.899827	1.689558	-1.376055
H	-1.742035	0.760313	-1.577541
H	-2.348727	2.046542	-2.149400
O	4.082065	0.418598	0.159168
H	3.883678	-0.417550	-0.275567
H	3.440196	0.455407	0.876930
O	-2.682202	-2.635782	1.404778
H	-2.930691	-2.424402	0.498998
H	-1.895048	-3.180727	1.306502

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	1.391007
B1	F4	1.389370
B1	O5	1.495370
B1	F3	1.400045
O5	H6	1.042565
O5	H7	1.068890
H8	O16	0.980113
H9	O18	0.962400
O10	H14	0.991102
O10	H11	0.985455
O12	H13	0.973893
O12	H15	0.988699
O16	H17	0.962440
O18	H19	0.977511
O20	H21	0.963842
O20	H22	0.962814
O23	H25	0.963604
O23	H24	0.963066
O26	H28	0.962411
O26	H27	0.962739

Solvation input


CPCM Dielectric	-0.08137956Eh
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	-934.30505682	Eh
Nuclear Repulsion	924.69253606	Eh
Electronic Energy	-1858.99759289	Eh
One Electron Energy	-3137.22426202	Eh
Two Electron Energy	1278.22666913	Eh
Potential Energy	-1862.84172202	Eh
Kinetic Energy	928.53666520	Eh
Virial Ratio	2.00621235

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.90403	4.08750	-1.81654
y	14.63854	-13.52984	1.10870
z	2.87391	-4.79963	-1.92572
μ [Debye]			7.29519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30505682	Eh
Dispersion correction	-0.01122445	Eh
Final Single Point Energy	-934.22695963	Eh
CPCM Dielectric	-0.08137956	Eh
Nuclear Repulsion	924.69253606	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF145_orca
B	0.484466	-1.274009	-0.282386
F	1.599868	-1.052407	-1.083968
F	-0.676714	-1.232179	-1.065133
F	0.571090	-2.509108	0.348957
O	0.450587	-0.214698	0.772071
H	0.528711	0.759625	0.410399
H	-0.403051	-0.253254	1.413793
H	3.329383	1.554583	-1.013582
H	-2.575944	2.529675	1.581931
O	-1.549765	-0.282349	2.206449
H	-2.009056	-1.119544	1.964227
O	0.574210	2.130228	-0.109692
H	-0.213552	2.163060	-0.681559
H	-2.118329	0.451406	1.859335
H	1.360378	2.178248	-0.708162
O	2.809728	2.136687	-1.606872
H	2.592626	1.575912	-2.358519
O	-2.980846	1.750551	1.187436
H	-2.672822	1.761572	0.260303
O	-1.897864	1.686399	-1.374216
H	-1.745448	0.756556	-1.577484
H	-2.342158	2.048296	-2.148136
O	4.083590	0.422528	0.155573
H	3.883057	-0.415560	-0.274606
H	3.447536	0.461763	0.878201
O	-2.684841	-2.633601	1.403762
H	-2.928642	-2.424445	0.495823
H	-1.897312	-3.180111	1.310381

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	1.391317
B1	F4	1.389808
B1	O5	1.495048
B1	F3	1.400993
O5	H6	1.042217
O5	H7	1.068640
H8	O16	0.980245
H9	O18	0.962604
O10	H14	0.991035
O10	H11	0.985147
O12	H13	0.974001
O12	H15	0.989208
O16	H17	0.962588
O18	H19	0.977024
O20	H21	0.963928
O20	H22	0.962974
O23	H25	0.963481
O23	H24	0.963151
O26	H28	0.963117
O26	H27	0.963088

Solvation input


CPCM Dielectric	-0.08132643Eh
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	-934.30505381	Eh
Nuclear Repulsion	924.50128569	Eh
Electronic Energy	-1858.80633950	Eh
One Electron Energy	-3136.84659471	Eh
Two Electron Energy	1278.04025521	Eh
Potential Energy	-1862.83370334	Eh
Kinetic Energy	928.52864953	Eh
Virial Ratio	2.00622103

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.88606	4.08438	-1.80168
y	14.65446	-13.54379	1.11067
z	2.89954	-4.80461	-1.90507
μ [Debye]			7.23807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30505381	Eh
Dispersion correction	-0.01121965	Eh
Final Single Point Energy	-934.22696584	Eh
CPCM Dielectric	-0.08132643	Eh
Nuclear Repulsion	924.50128569	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF145_orca
B	0.484466	-1.274009	-0.282386
F	1.599868	-1.052407	-1.083968
F	-0.676714	-1.232179	-1.065133
F	0.571090	-2.509108	0.348957
O	0.450587	-0.214698	0.772071
H	0.528711	0.759625	0.410399
H	-0.403051	-0.253254	1.413793
H	3.329383	1.554583	-1.013582
H	-2.575944	2.529675	1.581931
O	-1.549765	-0.282349	2.206449
H	-2.009056	-1.119544	1.964227
O	0.574210	2.130228	-0.109692
H	-0.213552	2.163060	-0.681559
H	-2.118329	0.451406	1.859335
H	1.360378	2.178248	-0.708162
O	2.809728	2.136687	-1.606872
H	2.592626	1.575912	-2.358519
O	-2.980846	1.750551	1.187436
H	-2.672822	1.761572	0.260303
O	-1.897864	1.686399	-1.374216
H	-1.745448	0.756556	-1.577484
H	-2.342158	2.048296	-2.148136
O	4.083590	0.422528	0.155573
H	3.883057	-0.415560	-0.274606
H	3.447536	0.461763	0.878201
O	-2.684841	-2.633601	1.403762
H	-2.928642	-2.424445	0.495823
H	-1.897312	-3.180111	1.310381

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	1.391317
B1	F4	1.389808
B1	O5	1.495048
B1	F3	1.400993
O5	H6	1.042217
O5	H7	1.068640
H8	O16	0.980245
H9	O18	0.962604
O10	H14	0.991035
O10	H11	0.985147
O12	H13	0.974001
O12	H15	0.989208
O16	H17	0.962588
O18	H19	0.977024
O20	H21	0.963928
O20	H22	0.962974
O23	H25	0.963481
O23	H24	0.963151
O26	H28	0.963117
O26	H27	0.963088

Solvation input


CPCM Dielectric	-0.08132633Eh
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	-934.30507411	Eh
Nuclear Repulsion	924.50128569	Eh
Electronic Energy	-1858.80635981	Eh
One Electron Energy	-3136.84784331	Eh
Two Electron Energy	1278.04148350	Eh
Potential Energy	-1862.83510173	Eh
Kinetic Energy	928.53002762	Eh
Virial Ratio	2.00621956

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.88606	4.08448	-1.80159
y	14.65446	-13.54372	1.11073
z	2.89954	-4.80452	-1.90498
μ [Debye]			7.23783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30507411	Eh
Dispersion correction	-0.01121965	Eh
Final Single Point Energy	-934.22698615	Eh
CPCM Dielectric	-0.08132633	Eh
Nuclear Repulsion	924.50128569	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF145_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495857
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