/7H2O/7H2O-BF3/water CONF32

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF32_orca
O	0.842093	1.485544	1.221684
H	1.160154	0.639383	1.743962
H	1.433091	1.625509	0.379685
H	1.649947	-1.285400	1.847426
O	-0.286169	2.432788	-2.119693
H	-0.506440	3.369547	-2.077867
O	-1.475475	1.024853	0.163262
H	-0.087368	1.298600	0.862764
H	-0.795178	2.025290	-1.400566
H	-2.142224	1.468991	0.699087
O	1.583269	-0.534813	2.496866
H	0.846840	-0.769964	3.073793
O	1.870023	-0.886176	-1.555241
H	2.132620	-1.275368	-2.395181
H	0.907849	-0.809055	-1.603444
O	2.104031	1.815016	-0.937736
H	1.329903	2.133603	-1.457016
H	2.214191	0.889043	-1.231172
O	1.719643	-2.494404	0.703221
H	1.861875	-1.998350	-0.127385
H	0.803304	-2.786482	0.651093
B	-1.809733	-0.377212	-0.106510
F	-1.490721	-1.200485	0.983197
F	-3.160415	-0.531394	-0.413966
F	-1.033605	-0.777632	-1.213965

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.013740
O1	H3	1.038186
O1	H2	1.043995
H4	O11	0.994786
O5	H9	0.970715
O5	H6	0.963217
O7	B22	1.466387
O7	H10	0.963806
O11	H12	0.964608
O13	H14	0.962251
O13	H15	0.966463
O16	H18	0.977582
O16	H17	0.985101
O19	H20	0.977858
O19	H21	0.963174
B22	F25	1.410378
B22	F24	1.393787
B22	F23	1.402501

Solvation input


CPCM Dielectric	-0.07439289Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02653675	Eh
Nuclear Repulsion	812.15693533	Eh
Electronic Energy	-1670.18347209	Eh
One Electron Energy	-2807.32067736	Eh
Two Electron Energy	1137.13720527	Eh
Potential Energy	-1710.72379266	Eh
Kinetic Energy	852.69725591	Eh
Virial Ratio	2.00624991

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.61786	-16.75687	0.86099
y	6.98348	-5.84205	1.14143
z	0.45143	-0.54053	-0.08910
μ [Debye]			3.64117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02653675	Eh
Dispersion correction	-0.01029241	Eh
Final Single Point Energy	-857.94930498	Eh
CPCM Dielectric	-0.07439289	Eh
Nuclear Repulsion	812.15693533	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF32_orca
O	0.842679	1.487424	1.220372
H	1.159626	0.640794	1.742331
H	1.433965	1.626861	0.378162
H	1.651732	-1.284438	1.848994
O	-0.289036	2.432561	-2.121973
H	-0.497132	3.370524	-2.065543
O	-1.475788	1.023597	0.165897
H	-0.086897	1.300991	0.861857
H	-0.800105	2.023521	-1.405063
H	-2.143266	1.466445	0.702092
O	1.582638	-0.532587	2.496491
H	0.845446	-0.767851	3.072009
O	1.867685	-0.887309	-1.553765
H	2.135665	-1.276051	-2.393403
H	0.904822	-0.808439	-1.608337
O	2.103619	1.815734	-0.938977
H	1.327783	2.131376	-1.457830
H	2.213501	0.889029	-1.230820
O	1.722713	-2.496100	0.706683
H	1.859282	-1.999797	-0.124495
H	0.807495	-2.791878	0.656478
B	-1.808118	-0.377001	-0.109036
F	-1.487782	-1.206100	0.975902
F	-3.162562	-0.526594	-0.409863
F	-1.036440	-0.773301	-1.222031

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.013608
O1	H3	1.038451
O1	H2	1.043877
H4	O11	0.994639
O5	H9	0.970806
O5	H6	0.962426
O7	B22	1.465505
O7	H10	0.963922
O11	H12	0.964377
O13	H14	0.963289
O13	H15	0.967628
O16	H18	0.977767
O16	H17	0.985271
O19	H20	0.977663
O19	H21	0.963135
B22	F25	1.411134
B22	F24	1.395490
B22	F23	1.402537

Solvation input


CPCM Dielectric	-0.07452873Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02649894	Eh
Nuclear Repulsion	811.98589358	Eh
Electronic Energy	-1670.01239252	Eh
One Electron Energy	-2806.97311538	Eh
Two Electron Energy	1136.96072285	Eh
Potential Energy	-1710.71573322	Eh
Kinetic Energy	852.68923428	Eh
Virial Ratio	2.00625933

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.62486	-16.74759	0.87727
y	6.97242	-5.83530	1.13712
z	0.48397	-0.56154	-0.07757
μ [Debye]			3.65583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02649894	Eh
Dispersion correction	-0.01028969	Eh
Final Single Point Energy	-857.94932547	Eh
CPCM Dielectric	-0.07452873	Eh
Nuclear Repulsion	811.98589358	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF32_orca
O	0.843418	1.489865	1.219715
H	1.162120	0.644484	1.742432
H	1.434466	1.629477	0.376942
H	1.651943	-1.283411	1.850348
O	-0.290222	2.433521	-2.120962
H	-0.493900	3.371682	-2.057403
O	-1.475542	1.022154	0.168934
H	-0.085794	1.300384	0.862030
H	-0.802007	2.024214	-1.404822
H	-2.144402	1.463561	0.704619
O	1.582964	-0.530294	2.496113
H	0.845335	-0.764425	3.071431
O	1.864939	-0.889352	-1.552772
H	2.133991	-1.278183	-2.392387
H	0.901739	-0.810328	-1.608683
O	2.102952	1.814911	-0.940166
H	1.327049	2.130383	-1.459193
H	2.211218	0.887959	-1.232285
O	1.725842	-2.498639	0.710692
H	1.859350	-2.001648	-0.120536
H	0.811055	-2.795870	0.661199
B	-1.807197	-0.376088	-0.113140
F	-1.484853	-1.212639	0.965315
F	-3.164394	-0.523528	-0.410632
F	-1.038528	-0.766804	-1.230828

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.013547
O1	H3	1.038795
O1	H2	1.043778
H4	O11	0.994463
O5	H9	0.970728
O5	H6	0.962118
O7	B22	1.464459
O7	H10	0.963936
O11	H12	0.964316
O13	H14	0.963604
O13	H15	0.968052
O16	H18	0.977903
O16	H17	0.985361
O19	H20	0.977632
O19	H21	0.963136
B22	F25	1.411644
B22	F24	1.397220
B22	F23	1.402422

Solvation input


CPCM Dielectric	-0.07461353Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02648788	Eh
Nuclear Repulsion	811.86546535	Eh
Electronic Energy	-1669.89195323	Eh
One Electron Energy	-2806.73269552	Eh
Two Electron Energy	1136.84074230	Eh
Potential Energy	-1710.71390273	Eh
Kinetic Energy	852.68741485	Eh
Virial Ratio	2.00626147

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.62587	-16.74317	0.88270
y	6.96397	-5.82421	1.13976
z	0.53708	-0.59935	-0.06226
μ [Debye]			3.66768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02648788	Eh
Dispersion correction	-0.01028689	Eh
Final Single Point Energy	-857.94934122	Eh
CPCM Dielectric	-0.07461353	Eh
Nuclear Repulsion	811.86546535	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF32_orca
O	0.843418	1.489865	1.219715
H	1.162120	0.644484	1.742432
H	1.434466	1.629477	0.376942
H	1.651943	-1.283411	1.850348
O	-0.290222	2.433521	-2.120962
H	-0.493900	3.371682	-2.057403
O	-1.475542	1.022154	0.168934
H	-0.085794	1.300384	0.862030
H	-0.802007	2.024214	-1.404822
H	-2.144402	1.463561	0.704619
O	1.582964	-0.530294	2.496113
H	0.845335	-0.764425	3.071431
O	1.864939	-0.889352	-1.552772
H	2.133991	-1.278183	-2.392387
H	0.901739	-0.810328	-1.608683
O	2.102952	1.814911	-0.940166
H	1.327049	2.130383	-1.459193
H	2.211218	0.887959	-1.232285
O	1.725842	-2.498639	0.710692
H	1.859350	-2.001648	-0.120536
H	0.811055	-2.795870	0.661199
B	-1.807197	-0.376088	-0.113140
F	-1.484853	-1.212639	0.965315
F	-3.164394	-0.523528	-0.410632
F	-1.038528	-0.766804	-1.230828

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.013547
O1	H3	1.038795
O1	H2	1.043778
H4	O11	0.994463
O5	H9	0.970728
O5	H6	0.962118
O7	B22	1.464459
O7	H10	0.963936
O11	H12	0.964316
O13	H14	0.963604
O13	H15	0.968052
O16	H18	0.977903
O16	H17	0.985361
O19	H20	0.977632
O19	H21	0.963136
B22	F25	1.411644
B22	F24	1.397220
B22	F23	1.402422

Solvation input


CPCM Dielectric	-0.07461339Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02649233	Eh
Nuclear Repulsion	811.86546535	Eh
Electronic Energy	-1669.89195767	Eh
One Electron Energy	-2806.73283692	Eh
Two Electron Energy	1136.84087924	Eh
Potential Energy	-1710.71425725	Eh
Kinetic Energy	852.68776492	Eh
Virial Ratio	2.00626106

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.62587	-16.74315	0.88272
y	6.96397	-5.82403	1.13994
z	0.53708	-0.59938	-0.06230
μ [Debye]			3.66808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02649233	Eh
Dispersion correction	-0.01028689	Eh
Final Single Point Energy	-857.94934567	Eh
CPCM Dielectric	-0.07461339	Eh
Nuclear Repulsion	811.86546535	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF32_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496423
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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