/8H2O/8h2O-BF3/water CONF28

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF28_orca
B	-0.419241	1.059008	-1.683591
F	0.340955	1.686468	-2.654929
F	-1.723360	1.536410	-1.696785
F	-0.420244	-0.328506	-1.909262
O	0.157259	1.378950	-0.342135
H	1.143475	1.123539	-0.182301
H	-0.395170	1.016118	0.493555
H	2.792064	-2.092397	-1.731311
H	-3.347268	1.972474	0.326643
O	-1.094058	0.513303	1.600101
H	-1.219160	-0.447791	1.390361
O	2.527714	0.673127	0.196425
H	2.582004	-0.186510	-0.268904
H	-1.988354	0.928514	1.562910
H	2.401390	0.426744	1.133468
O	2.211197	-1.786469	-1.025543
H	1.378968	-1.563000	-1.459931
O	-3.483690	1.739765	1.252231
H	-4.153727	1.047650	1.224738
O	1.299780	-2.807175	1.488280
H	1.527361	-2.024571	2.019056
H	1.691982	-2.618178	0.619830
O	1.761880	-0.283643	2.717256
H	2.160967	-0.096542	3.573413
H	0.863665	0.064290	2.771824
O	-1.263955	-2.072656	0.916371
H	-0.355656	-2.387456	1.134002
H	-1.261454	-1.997935	-0.044609

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	1.383872
B1	O5	1.494731
B1	F3	1.388817
B1	F4	1.405747
O5	H7	1.065459
O5	H6	1.031215
H8	O16	0.963902
H9	O18	0.964094
O10	H11	0.991637
O10	H14	0.986686
O12	H15	0.977094
O12	H13	0.979007
O16	H17	0.965006
O18	H19	0.963706
O20	H22	0.971467
O20	H21	0.972618
O23	H24	0.962955
O23	H25	0.964793
O26	H27	0.985631
O26	H28	0.963884

Solvation input


CPCM Dielectric	-0.08316183Eh
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	-934.31251239	Eh
Nuclear Repulsion	934.64149815	Eh
Electronic Energy	-1868.95401053	Eh
One Electron Energy	-3156.94301529	Eh
Two Electron Energy	1287.98900476	Eh
Potential Energy	-1862.81698607	Eh
Kinetic Energy	928.50447368	Eh
Virial Ratio	2.00625526

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.66190	-4.96684	0.69506
y	-10.87659	9.38296	-1.49363
z	19.81614	-17.88363	1.93251
μ [Debye]			6.45469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31251239	Eh
Dispersion correction	-0.01172453	Eh
Final Single Point Energy	-934.22931616	Eh
CPCM Dielectric	-0.08316183	Eh
Nuclear Repulsion	934.64149815	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF28_orca
B	-0.416904	1.058798	-1.683234
F	0.347321	1.687452	-2.651884
F	-1.720735	1.537069	-1.700493
F	-0.418387	-0.328732	-1.909927
O	0.157716	1.378574	-0.340751
H	1.143614	1.122109	-0.180000
H	-0.395638	1.015759	0.493585
H	2.789181	-2.094774	-1.730017
H	-3.356224	1.975080	0.329097
O	-1.094936	0.510543	1.599592
H	-1.220253	-0.451229	1.390367
O	2.529190	0.672074	0.195789
H	2.582677	-0.187781	-0.269691
H	-1.989178	0.926331	1.560613
H	2.404168	0.424470	1.133048
O	2.209398	-1.784454	-1.026244
H	1.378259	-1.560629	-1.462023
O	-3.483560	1.737682	1.254212
H	-4.154089	1.046765	1.228259
O	1.299899	-2.806413	1.490326
H	1.527854	-2.022172	2.019007
H	1.690229	-2.618799	0.620807
O	1.762235	-0.282168	2.714542
H	2.159798	-0.092432	3.570774
H	0.863210	0.064352	2.767311
O	-1.264234	-2.072947	0.915955
H	-0.356379	-2.387314	1.136039
H	-1.258863	-1.993692	-0.043753

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	1.384749
B1	O5	1.494893
B1	F3	1.388890
B1	F4	1.405927
O5	H7	1.064872
O5	H6	1.031315
H8	O16	0.963194
H9	O18	0.963540
O10	H11	0.992212
O10	H14	0.986949
O12	H15	0.977442
O12	H13	0.979226
O16	H17	0.964776
O18	H19	0.963145
O20	H22	0.971401
O20	H21	0.972883
O23	H24	0.962907
O23	H25	0.964939
O26	H27	0.985629
O26	H28	0.962990

Solvation input


CPCM Dielectric	-0.08323598Eh
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	-934.31254135	Eh
Nuclear Repulsion	934.72471163	Eh
Electronic Energy	-1869.03725298	Eh
One Electron Energy	-3157.10967679	Eh
Two Electron Energy	1288.07242381	Eh
Potential Energy	-1862.81878707	Eh
Kinetic Energy	928.50624571	Eh
Virial Ratio	2.00625337

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.62656	-4.94964	0.67692
y	-10.87613	9.38484	-1.49129
z	19.81849	-17.88336	1.93514
μ [Debye]			6.44381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31254135	Eh
Dispersion correction	-0.01172811	Eh
Final Single Point Energy	-934.22932358	Eh
CPCM Dielectric	-0.08323598	Eh
Nuclear Repulsion	934.72471163	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF28_orca
B	-0.416904	1.058798	-1.683234
F	0.347321	1.687452	-2.651884
F	-1.720735	1.537069	-1.700493
F	-0.418387	-0.328732	-1.909927
O	0.157716	1.378574	-0.340751
H	1.143614	1.122109	-0.180000
H	-0.395638	1.015759	0.493585
H	2.789181	-2.094774	-1.730017
H	-3.356224	1.975080	0.329097
O	-1.094936	0.510543	1.599592
H	-1.220253	-0.451229	1.390367
O	2.529190	0.672074	0.195789
H	2.582677	-0.187781	-0.269691
H	-1.989178	0.926331	1.560613
H	2.404168	0.424470	1.133048
O	2.209398	-1.784454	-1.026244
H	1.378259	-1.560629	-1.462023
O	-3.483560	1.737682	1.254212
H	-4.154089	1.046765	1.228259
O	1.299899	-2.806413	1.490326
H	1.527854	-2.022172	2.019007
H	1.690229	-2.618799	0.620807
O	1.762235	-0.282168	2.714542
H	2.159798	-0.092432	3.570774
H	0.863210	0.064352	2.767311
O	-1.264234	-2.072947	0.915955
H	-0.356379	-2.387314	1.136039
H	-1.258863	-1.993692	-0.043753

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	1.384749
B1	O5	1.494893
B1	F3	1.388890
B1	F4	1.405927
O5	H7	1.064872
O5	H6	1.031315
H8	O16	0.963194
H9	O18	0.963540
O10	H11	0.992212
O10	H14	0.986949
O12	H15	0.977442
O12	H13	0.979226
O16	H17	0.964776
O18	H19	0.963145
O20	H22	0.971401
O20	H21	0.972883
O23	H24	0.962907
O23	H25	0.964939
O26	H27	0.985629
O26	H28	0.962990

Solvation input


CPCM Dielectric	-0.08323341Eh
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	-934.31251130	Eh
Nuclear Repulsion	934.72471163	Eh
Electronic Energy	-1869.03722293	Eh
One Electron Energy	-3157.10909998	Eh
Two Electron Energy	1288.07187706	Eh
Potential Energy	-1862.81809197	Eh
Kinetic Energy	928.50558067	Eh
Virial Ratio	2.00625406

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.62656	-4.94996	0.67660
y	-10.87613	9.38442	-1.49171
z	19.81849	-17.88332	1.93517
μ [Debye]			6.44429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3125113	Eh
Dispersion correction	-0.01172811	Eh
Final Single Point Energy	-934.22929353	Eh
CPCM Dielectric	-0.08323341	Eh
Nuclear Repulsion	934.72471163	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF28_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495893
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