/5H2O/5H2O-BF3/water CONF16

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF16_orca
H	-0.848066	1.003336	-0.055779
O	2.064951	1.781571	0.219014
H	2.808218	1.181323	-0.037264
O	-3.932639	-0.014400	-0.505981
H	-3.331253	-0.766974	-0.518042
H	2.117598	1.854609	1.181362
H	-4.135639	0.145260	-1.433300
O	-0.000827	0.438940	-0.259888
H	0.845639	1.002619	-0.052728
O	-2.064551	1.785964	0.213562
H	-2.114342	1.857437	1.172593
H	-2.807729	1.185652	-0.042536
O	3.932364	-0.017323	-0.506876
H	3.330003	-0.768789	-0.518136
H	4.132621	0.142938	-1.434283
B	-0.001533	-0.966072	0.276306
F	1.143077	-1.592279	-0.202170
F	-0.003659	-0.974227	1.663696
F	-1.144711	-1.592183	-0.205867

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.038276
O2	H6	0.966551
O2	H3	0.989152
O4	H7	0.962611
O4	H5	0.963420
O8	B16	1.503849
O8	H9	1.037860
O10	H11	0.962979
O10	H12	0.989077
O13	H15	0.962221
O13	H14	0.963155
B16	F17	1.389679
B16	F19	1.389734
B16	F18	1.387416

Solvation input


CPCM Dielectric	-0.06154362Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43769215	Eh
Nuclear Repulsion	543.44960620	Eh
Electronic Energy	-1248.88729835	Eh
One Electron Energy	-2061.56732420	Eh
Two Electron Energy	812.68002585	Eh
Potential Energy	-1406.56747834	Eh
Kinetic Energy	701.12978619	Eh
Virial Ratio	2.00614423

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00821	-0.00957	-0.00136
y	11.76816	-10.23597	1.53219
z	-3.45215	2.65546	-0.79669
μ [Debye]			4.38954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43769215	Eh
Dispersion correction	-0.00636105	Eh
Final Single Point Energy	-705.38236919	Eh
CPCM Dielectric	-0.06154362	Eh
Nuclear Repulsion	543.4496062	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF16_orca
H	-0.846889	1.001263	-0.055446
O	2.065425	1.781127	0.224428
H	2.808143	1.181984	-0.035497
O	-3.930768	-0.011901	-0.513044
H	-3.340699	-0.773913	-0.525889
H	2.126755	1.856467	1.184084
H	-4.130881	0.149507	-1.441037
O	-0.000099	0.437210	-0.261078
H	0.846131	1.000181	-0.051771
O	-2.065032	1.783971	0.218529
H	-2.124726	1.862161	1.177702
H	-2.808558	1.184920	-0.039140
O	3.929340	-0.015139	-0.513100
H	3.338931	-0.776870	-0.525890
H	4.127672	0.147371	-1.441250
B	-0.001150	-0.965196	0.279352
F	1.143647	-1.596582	-0.195400
F	-0.003647	-0.962463	1.667918
F	-1.144077	-1.596711	-0.199804

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.038024
O2	H6	0.964561
O2	H3	0.989021
O4	H7	0.962948
O4	H5	0.963851
O8	B16	1.502933
O8	H9	1.037714
O10	H11	0.964204
O10	H12	0.988982
O13	H15	0.962916
O13	H14	0.963836
B16	F17	1.390898
B16	F19	1.390929
B16	F18	1.388571

Solvation input


CPCM Dielectric	-0.06140040Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43767421	Eh
Nuclear Repulsion	543.27342014	Eh
Electronic Energy	-1248.71109436	Eh
One Electron Energy	-2061.26175329	Eh
Two Electron Energy	812.55065893	Eh
Potential Energy	-1406.55868536	Eh
Kinetic Energy	701.12101114	Eh
Virial Ratio	2.00615680

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00497	-0.00666	-0.00169
y	11.75813	-10.23008	1.52804
z	-3.49567	2.68061	-0.81506
μ [Debye]			4.40197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43767421	Eh
Dispersion correction	-0.00635299	Eh
Final Single Point Energy	-705.38246389	Eh
CPCM Dielectric	-0.0614004	Eh
Nuclear Repulsion	543.27342014	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF16_orca
H	-0.845776	0.996612	-0.046909
O	2.067354	1.778147	0.230668
H	2.807416	1.177829	-0.034009
O	-3.931012	-0.006936	-0.528904
H	-3.354577	-0.779794	-0.542020
H	2.140609	1.858025	1.187961
H	-4.122580	0.159331	-1.458207
O	0.000102	0.434391	-0.257740
H	0.845491	0.996535	-0.045052
O	-2.066655	1.780652	0.224478
H	-2.140779	1.865369	1.182864
H	-2.808112	1.181034	-0.038169
O	3.928781	-0.010926	-0.528629
H	3.351597	-0.783359	-0.541493
H	4.118299	0.156624	-1.458280
B	-0.000195	-0.963723	0.290405
F	1.144871	-1.601075	-0.179657
F	-0.002696	-0.948931	1.680463
F	-1.142621	-1.602425	-0.184133

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.037329
O2	H6	0.963409
O2	H3	0.989003
O4	H7	0.963300
O4	H5	0.964240
O8	B16	1.501728
O8	H9	1.037268
O10	H11	0.964974
O10	H12	0.989082
O13	H15	0.963453
O13	H14	0.964344
B16	F17	1.392247
B16	F19	1.392215
B16	F18	1.390139

Solvation input


CPCM Dielectric	-0.06145426Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43753229	Eh
Nuclear Repulsion	542.92901512	Eh
Electronic Energy	-1248.36654741	Eh
One Electron Energy	-2060.61709871	Eh
Two Electron Energy	812.25055130	Eh
Potential Energy	-1406.55029222	Eh
Kinetic Energy	701.11275993	Eh
Virial Ratio	2.00616844

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00578	-0.00059	-0.00637
y	11.74655	-10.22092	1.52563
z	-3.60654	2.76278	-0.84376
μ [Debye]			4.43142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43753229	Eh
Dispersion correction	-0.00634063	Eh
Final Single Point Energy	-705.3824808	Eh
CPCM Dielectric	-0.06145426	Eh
Nuclear Repulsion	542.92901512	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF16_orca
H	-0.845776	0.996612	-0.046909
O	2.067354	1.778147	0.230668
H	2.807416	1.177829	-0.034009
O	-3.931012	-0.006936	-0.528904
H	-3.354577	-0.779794	-0.542020
H	2.140609	1.858025	1.187961
H	-4.122580	0.159331	-1.458207
O	0.000102	0.434391	-0.257740
H	0.845491	0.996535	-0.045052
O	-2.066655	1.780652	0.224478
H	-2.140779	1.865369	1.182864
H	-2.808112	1.181034	-0.038169
O	3.928781	-0.010926	-0.528629
H	3.351597	-0.783359	-0.541493
H	4.118299	0.156624	-1.458280
B	-0.000195	-0.963723	0.290405
F	1.144871	-1.601075	-0.179657
F	-0.002696	-0.948931	1.680463
F	-1.142621	-1.602425	-0.184133

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.037329
O2	H6	0.963409
O2	H3	0.989003
O4	H7	0.963300
O4	H5	0.964240
O8	B16	1.501728
O8	H9	1.037268
O10	H11	0.964974
O10	H12	0.989082
O13	H15	0.963453
O13	H14	0.964344
B16	F17	1.392247
B16	F19	1.392215
B16	F18	1.390139

Solvation input


CPCM Dielectric	-0.06145357Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43749844	Eh
Nuclear Repulsion	542.92901512	Eh
Electronic Energy	-1248.36651357	Eh
One Electron Energy	-2060.61553638	Eh
Two Electron Energy	812.24902282	Eh
Potential Energy	-1406.54798846	Eh
Kinetic Energy	701.11049001	Eh
Virial Ratio	2.00617165

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00578	-0.00054	-0.00632
y	11.74655	-10.22102	1.52553
z	-3.60654	2.76291	-0.84363
μ [Debye]			4.43105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43749844	Eh
Dispersion correction	-0.00634063	Eh
Final Single Point Energy	-705.38244695	Eh
CPCM Dielectric	-0.06145357	Eh
Nuclear Repulsion	542.92901512	Eh

Report data

This HTML file

Title:	/5H2O/5H2O-BF3/water CONF16_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495479
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
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

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