/5H2O/5H2O-BF3/water CONF8

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF8_orca
H	-0.915466	1.154841	-0.653423
O	1.852088	1.859496	0.350648
H	2.422557	2.281269	-0.301785
O	-2.796987	0.099710	1.775949
H	-2.093756	-0.536623	1.604229
H	2.382558	1.109831	0.712111
H	-2.489757	0.583932	2.548341
O	-0.011519	0.701055	-0.871153
H	0.749673	1.197559	-0.370381
O	-2.242385	1.728156	-0.314734
H	-2.834656	1.479540	-1.034129
H	-2.528198	1.176957	0.454095
O	3.170123	-0.337180	1.226271
H	2.529986	-0.748167	1.816899
H	3.108513	-0.861244	0.420150
B	-0.018575	-0.794396	-0.701800
F	1.181361	-1.279446	-1.201892
F	-0.144510	-1.133826	0.650112
F	-1.101374	-1.286794	-1.409974

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	1.034625
O2	H6	0.986940
O2	H3	0.963844
O4	H7	0.962003
O4	H5	0.963816
O8	B16	1.505026
O8	H9	1.037643
O10	H12	0.988235
O10	H11	0.964429
O13	H14	0.963082
O13	H15	0.963468
B16	F17	1.387520
B16	F18	1.399549
B16	F19	1.384348

Solvation input


CPCM Dielectric	-0.05851276Eh
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	-705.43824489	Eh
Nuclear Repulsion	556.97200327	Eh
Electronic Energy	-1262.41024816	Eh
One Electron Energy	-2088.27222612	Eh
Two Electron Energy	825.86197795	Eh
Potential Energy	-1406.55823429	Eh
Kinetic Energy	701.11998940	Eh
Virial Ratio	2.00615908

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44253	-0.04021	0.40233
y	10.77282	-9.39149	1.38134
z	7.44066	-6.23179	1.20887
μ [Debye]			4.77650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43824489	Eh
Dispersion correction	-0.00668168	Eh
Final Single Point Energy	-705.38260613	Eh
CPCM Dielectric	-0.05851276	Eh
Nuclear Repulsion	556.97200327	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF8_orca
H	-0.914517	1.155477	-0.649116
O	1.854307	1.860952	0.350961
H	2.423500	2.281597	-0.303495
O	-2.797680	0.099561	1.773014
H	-2.094209	-0.538123	1.606037
H	2.385419	1.110015	0.710584
H	-2.495428	0.581687	2.549919
O	-0.010961	0.701201	-0.868781
H	0.752890	1.197641	-0.371956
O	-2.243633	1.727644	-0.316210
H	-2.835972	1.477255	-1.034749
H	-2.528680	1.178144	0.453947
O	3.173598	-0.334607	1.227012
H	2.535106	-0.744670	1.820704
H	3.113083	-0.863964	0.424214
B	-0.021518	-0.794345	-0.702795
F	1.175500	-1.284092	-1.206354
F	-0.145181	-1.135262	0.649227
F	-1.105952	-1.281433	-1.412672

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	1.034907
O2	H6	0.987580
O2	H3	0.963969
O4	H7	0.963007
O4	H5	0.964051
O8	B16	1.504766
O8	H9	1.037669
O10	H12	0.988101
O10	H11	0.964292
O13	H14	0.963480
O13	H15	0.963517
B16	F17	1.387903
B16	F18	1.399814
B16	F19	1.384622

Solvation input


CPCM Dielectric	-0.05862239Eh
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	-705.43819900	Eh
Nuclear Repulsion	556.76650722	Eh
Electronic Energy	-1262.20470622	Eh
One Electron Energy	-2087.87883225	Eh
Two Electron Energy	825.67412603	Eh
Potential Energy	-1406.55067982	Eh
Kinetic Energy	701.11248083	Eh
Virial Ratio	2.00616979

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.47040	-0.06161	0.40879
y	10.76934	-9.39571	1.37363
z	7.46456	-6.23768	1.22688
μ [Debye]			4.79532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.438199	Eh
Dispersion correction	-0.00667543	Eh
Final Single Point Energy	-705.38263001	Eh
CPCM Dielectric	-0.05862239	Eh
Nuclear Repulsion	556.76650722	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF8_orca
H	-0.915403	1.156249	-0.648595
O	1.863757	1.863135	0.347779
H	2.430357	2.277489	-0.313320
O	-2.803106	0.097069	1.771534
H	-2.097856	-0.539995	1.607676
H	2.395372	1.111097	0.707620
H	-2.504849	0.577987	2.552166
O	-0.009872	0.702087	-0.862225
H	0.753871	1.197328	-0.364442
O	-2.245632	1.724754	-0.314322
H	-2.836405	1.478250	-1.035270
H	-2.532111	1.171012	0.452209
O	3.185306	-0.326713	1.231526
H	2.549226	-0.734873	1.829931
H	3.127858	-0.865959	0.434864
B	-0.030602	-0.793692	-0.706068
F	1.162237	-1.293104	-1.211762
F	-0.156401	-1.140019	0.644765
F	-1.116078	-1.267401	-1.424724

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	1.035320
O2	H6	0.988768
O2	H3	0.964249
O4	H7	0.964171
O4	H5	0.964405
O8	B16	1.504051
O8	H9	1.037475
O10	H12	0.988064
O10	H11	0.964128
O13	H14	0.963992
O13	H15	0.963720
B16	F17	1.388526
B16	F18	1.400185
B16	F19	1.385325

Solvation input


CPCM Dielectric	-0.05887454Eh
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	-705.43808224	Eh
Nuclear Repulsion	556.19531103	Eh
Electronic Energy	-1261.63339327	Eh
One Electron Energy	-2086.76350483	Eh
Two Electron Energy	825.13011156	Eh
Potential Energy	-1406.54392464	Eh
Kinetic Energy	701.10584240	Eh
Virial Ratio	2.00617915

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55500	-0.13025	0.42475
y	10.75905	-9.39923	1.35982
z	7.51452	-6.26876	1.24576
μ [Debye]			4.81027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43808224	Eh
Dispersion correction	-0.00665875	Eh
Final Single Point Energy	-705.38264083	Eh
CPCM Dielectric	-0.05887454	Eh
Nuclear Repulsion	556.19531103	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF8_orca
H	-0.915403	1.156249	-0.648595
O	1.863757	1.863135	0.347779
H	2.430357	2.277489	-0.313320
O	-2.803106	0.097069	1.771534
H	-2.097856	-0.539995	1.607676
H	2.395372	1.111097	0.707620
H	-2.504849	0.577987	2.552166
O	-0.009872	0.702087	-0.862225
H	0.753871	1.197328	-0.364442
O	-2.245632	1.724754	-0.314322
H	-2.836405	1.478250	-1.035270
H	-2.532111	1.171012	0.452209
O	3.185306	-0.326713	1.231526
H	2.549226	-0.734873	1.829931
H	3.127858	-0.865959	0.434864
B	-0.030602	-0.793692	-0.706068
F	1.162237	-1.293104	-1.211762
F	-0.156401	-1.140019	0.644765
F	-1.116078	-1.267401	-1.424724

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	1.035320
O2	H6	0.988768
O2	H3	0.964249
O4	H7	0.964171
O4	H5	0.964405
O8	B16	1.504051
O8	H9	1.037475
O10	H12	0.988064
O10	H11	0.964128
O13	H14	0.963992
O13	H15	0.963720
B16	F17	1.388526
B16	F18	1.400185
B16	F19	1.385325

Solvation input


CPCM Dielectric	-0.05887341Eh
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	-705.43804580	Eh
Nuclear Repulsion	556.19531103	Eh
Electronic Energy	-1261.63335683	Eh
One Electron Energy	-2086.76155903	Eh
Two Electron Energy	825.12820220	Eh
Potential Energy	-1406.54155816	Eh
Kinetic Energy	701.10351236	Eh
Virial Ratio	2.00618244

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55500	-0.13026	0.42474
y	10.75905	-9.39915	1.35989
z	7.51452	-6.26873	1.24579
μ [Debye]			4.81045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4380458	Eh
Dispersion correction	-0.00665875	Eh
Final Single Point Energy	-705.38260439	Eh
CPCM Dielectric	-0.05887341	Eh
Nuclear Repulsion	556.19531103	Eh

Report data

This HTML file

Title:	/5H2O/5H2O-BF3/water CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495509
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