/5H2O/5H2O-BF3/water CONF3

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF3_orca
H	-1.095696	0.929445	-0.859299
O	1.172556	1.653903	0.876906
H	1.640331	2.451878	0.614459
O	-1.577437	1.268888	2.137064
H	-0.664805	1.510968	1.921356
H	1.865027	0.988963	1.106815
H	-1.544300	0.309465	2.221940
O	-0.136708	0.568239	-1.001859
H	0.437885	1.037809	-0.286907
O	-2.428998	1.460948	-0.440078
H	-3.082139	0.777264	-0.625049
H	-2.281024	1.427279	0.534628
O	2.923324	-0.331793	1.340007
H	2.367682	-0.972192	1.798452
H	2.989361	-0.684835	0.446006
B	-0.054899	-0.945284	-0.932040
F	1.200465	-1.312636	-1.390466
F	-0.235436	-1.377050	0.379704
F	-1.053366	-1.444297	-1.748582

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	1.034626
O2	H6	0.987178
O2	H3	0.961486
O4	H5	0.968519
O4	H7	0.963740
O8	H9	1.030441
O8	B16	1.517340
O10	H12	0.986449
O10	H11	0.963448
O13	H15	0.963451
O13	H14	0.963857
B16	F17	1.386016
B16	F18	1.392727
B16	F19	1.383001

Solvation input


CPCM Dielectric	-0.06098658Eh
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	-705.43894957	Eh
Nuclear Repulsion	564.39358864	Eh
Electronic Energy	-1269.83253820	Eh
One Electron Energy	-2102.55373323	Eh
Two Electron Energy	832.72119503	Eh
Potential Energy	-1406.54868791	Eh
Kinetic Energy	701.10973834	Eh
Virial Ratio	2.00617480

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.80552	-0.13077	0.67475
y	12.17099	-10.85921	1.31178
z	10.08857	-8.44406	1.64450
μ [Debye]			5.61527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43894957	Eh
Dispersion correction	-0.00715036	Eh
Final Single Point Energy	-705.38195841	Eh
CPCM Dielectric	-0.06098658	Eh
Nuclear Repulsion	564.39358864	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF3_orca
H	-1.096520	0.928203	-0.859618
O	1.172398	1.652045	0.878170
H	1.640810	2.453063	0.618358
O	-1.579294	1.271672	2.136725
H	-0.665222	1.505339	1.919597
H	1.866292	0.985322	1.104776
H	-1.553632	0.312563	2.224481
O	-0.137503	0.567800	-1.001979
H	0.436550	1.039114	-0.288685
O	-2.430087	1.462682	-0.440713
H	-3.082565	0.776926	-0.622873
H	-2.281656	1.431881	0.534312
O	2.925506	-0.331738	1.337916
H	2.373147	-0.973025	1.798643
H	2.990082	-0.685241	0.443658
B	-0.053812	-0.945073	-0.932038
F	1.202519	-1.312737	-1.389793
F	-0.233721	-1.374250	0.380716
F	-1.051472	-1.447581	-1.748586

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	1.034345
O2	H6	0.988615
O2	H3	0.963609
O4	H5	0.968128
O4	H7	0.963457
O8	H9	1.029787
O8	B16	1.516799
O10	H12	0.986739
O10	H11	0.963935
O13	H15	0.963759
O13	H14	0.963649
B16	F17	1.386753
B16	F18	1.392797
B16	F19	1.383687

Solvation input


CPCM Dielectric	-0.06099590Eh
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	-705.43899719	Eh
Nuclear Repulsion	564.28310228	Eh
Electronic Energy	-1269.72209946	Eh
One Electron Energy	-2102.33880208	Eh
Two Electron Energy	832.61670262	Eh
Potential Energy	-1406.53864512	Eh
Kinetic Energy	701.09964793	Eh
Virial Ratio	2.00618935

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79144	-0.11997	0.67148
y	12.16866	-10.86292	1.30574
z	10.08716	-8.44114	1.64601
μ [Debye]			5.60649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43899719	Eh
Dispersion correction	-0.00714753	Eh
Final Single Point Energy	-705.38199501	Eh
CPCM Dielectric	-0.0609959	Eh
Nuclear Repulsion	564.28310228	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF3_orca
H	-1.095792	0.928154	-0.859287
O	1.172910	1.649399	0.880773
H	1.643282	2.451348	0.623588
O	-1.585726	1.275550	2.136545
H	-0.670569	1.504542	1.919327
H	1.866896	0.980278	1.106178
H	-1.564202	0.316877	2.227692
O	-0.137803	0.566267	-1.001563
H	0.437254	1.037420	-0.290356
O	-2.431073	1.465272	-0.441674
H	-3.083088	0.778647	-0.623686
H	-2.283367	1.433168	0.533561
O	2.929335	-0.329658	1.332597
H	2.382214	-0.973077	1.796454
H	2.993816	-0.684504	0.438686
B	-0.053189	-0.945481	-0.930839
F	1.203267	-1.313661	-1.390505
F	-0.231115	-1.373709	0.382536
F	-1.051229	-1.449868	-1.746955

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	1.033899
O2	H6	0.990024
O2	H3	0.964633
O4	H5	0.968056
O4	H7	0.963237
O8	H9	1.028830
O8	B16	1.515765
O10	H12	0.986879
O10	H11	0.964213
O13	H15	0.963924
O13	H14	0.963583
B16	F17	1.387635
B16	F18	1.392836
B16	F19	1.384390

Solvation input


CPCM Dielectric	-0.06100323Eh
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	-705.43898302	Eh
Nuclear Repulsion	564.10287922	Eh
Electronic Energy	-1269.54186224	Eh
One Electron Energy	-2101.98533007	Eh
Two Electron Energy	832.44346782	Eh
Potential Energy	-1406.53354301	Eh
Kinetic Energy	701.09455999	Eh
Virial Ratio	2.00619663

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78604	-0.11052	0.67553
y	12.16979	-10.87433	1.29546
z	10.08284	-8.43138	1.65147
μ [Debye]			5.60460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43898302	Eh
Dispersion correction	-0.00714187	Eh
Final Single Point Energy	-705.38200121	Eh
CPCM Dielectric	-0.06100323	Eh
Nuclear Repulsion	564.10287922	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF3_orca
H	-1.095792	0.928154	-0.859287
O	1.172910	1.649399	0.880773
H	1.643282	2.451348	0.623588
O	-1.585726	1.275550	2.136545
H	-0.670569	1.504542	1.919327
H	1.866896	0.980278	1.106178
H	-1.564202	0.316877	2.227692
O	-0.137803	0.566267	-1.001563
H	0.437254	1.037420	-0.290356
O	-2.431073	1.465272	-0.441674
H	-3.083088	0.778647	-0.623686
H	-2.283367	1.433168	0.533561
O	2.929335	-0.329658	1.332597
H	2.382214	-0.973077	1.796454
H	2.993816	-0.684504	0.438686
B	-0.053189	-0.945481	-0.930839
F	1.203267	-1.313661	-1.390505
F	-0.231115	-1.373709	0.382536
F	-1.051229	-1.449868	-1.746955

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	1.033899
O2	H6	0.990024
O2	H3	0.964633
O4	H5	0.968056
O4	H7	0.963237
O8	H9	1.028830
O8	B16	1.515765
O10	H12	0.986879
O10	H11	0.964213
O13	H15	0.963924
O13	H14	0.963583
B16	F17	1.387635
B16	F18	1.392836
B16	F19	1.384390

Solvation input


CPCM Dielectric	-0.06100241Eh
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	-705.43900084	Eh
Nuclear Repulsion	564.10287922	Eh
Electronic Energy	-1269.54188006	Eh
One Electron Energy	-2101.98623280	Eh
Two Electron Energy	832.44435274	Eh
Potential Energy	-1406.53477602	Eh
Kinetic Energy	701.09577518	Eh
Virial Ratio	2.00619491

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78604	-0.11051	0.67553
y	12.16979	-10.87453	1.29526
z	10.08284	-8.43138	1.65147
μ [Debye]			5.60429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43900084	Eh
Dispersion correction	-0.00714187	Eh
Final Single Point Energy	-705.38201902	Eh
CPCM Dielectric	-0.06100241	Eh
Nuclear Repulsion	564.10287922	Eh

Report data

This HTML file

Title:	/5H2O/5H2O-BF3/water CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495491
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