/8H2O/8h2O-BF3/water CONF116

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF116_orca
B	1.224102	-1.758764	0.192375
F	2.350733	-0.964859	0.046611
F	0.424822	-1.695838	-0.961653
F	1.579572	-3.080064	0.419183
O	0.453894	-1.273323	1.380109
H	0.524738	-0.261201	1.646891
H	-0.555455	-1.514400	1.386735
H	-0.532881	0.449909	-3.586261
H	-1.509773	1.421166	-1.651339
O	-2.008595	-1.750617	1.405613
H	-2.410882	-0.845709	1.337146
O	0.487760	1.079306	2.137901
H	0.426126	1.778898	1.427893
H	-2.224637	-2.189285	0.573739
H	1.284982	1.275712	2.633260
O	-0.309293	0.633615	-2.668837
H	-0.120000	-0.225683	-2.272249
O	-2.022917	1.920315	-0.981154
H	-2.585831	2.527744	-1.471988
O	0.274620	2.911390	0.284078
H	0.936701	2.648542	-0.388810
H	-0.579753	2.683396	-0.128160
O	1.990868	1.959727	-1.671912
H	1.264714	1.531072	-2.158605
H	2.408753	1.236848	-1.193898
O	-2.973646	0.727797	1.290372
H	-2.680211	1.115248	0.438157
H	-2.417358	1.164894	1.947812

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	F4	1.386952
B1	F2	1.385940
B1	F3	1.405201
B1	O5	1.496524
O5	H6	1.049086
O5	H7	1.037761
H8	O16	0.961980
H9	O18	0.980619
O10	H14	0.964945
O10	H11	0.992664
O12	H15	0.958915
O12	H13	0.998669
O16	H17	0.965146
O18	H19	0.962684
O20	H21	0.979907
O20	H22	0.975641
O23	H25	0.962122
O23	H24	0.973609
O26	H28	0.965783
O26	H27	0.981067

Solvation input


CPCM Dielectric	-0.08197017Eh
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	-934.31288553	Eh
Nuclear Repulsion	933.18522222	Eh
Electronic Energy	-1867.49810774	Eh
One Electron Energy	-3153.98335254	Eh
Two Electron Energy	1286.48524480	Eh
Potential Energy	-1862.85625427	Eh
Kinetic Energy	928.54336874	Eh
Virial Ratio	2.00621351

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.42152	12.05651	-2.36501
y	19.61353	-17.66673	1.94680
z	-1.58540	-0.54541	-2.13081
μ [Debye]			9.48456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31288553	Eh
Dispersion correction	-0.01133126	Eh
Final Single Point Energy	-934.22961135	Eh
CPCM Dielectric	-0.08197017	Eh
Nuclear Repulsion	933.18522222	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF116_orca
B	1.227266	-1.761381	0.192941
F	2.356241	-0.967133	0.052055
F	0.433148	-1.695143	-0.963721
F	1.578609	-3.085085	0.416007
O	0.452352	-1.273119	1.376290
H	0.524061	-0.260363	1.643693
H	-0.557164	-1.513884	1.381179
H	-0.529559	0.445990	-3.583961
H	-1.510628	1.424996	-1.650551
O	-2.009755	-1.753144	1.403256
H	-2.409828	-0.845779	1.339157
O	0.490269	1.081218	2.140686
H	0.423693	1.780114	1.427435
H	-2.230039	-2.187278	0.571166
H	1.295918	1.277424	2.630449
O	-0.308895	0.631580	-2.665114
H	-0.126590	-0.227896	-2.264495
O	-2.026789	1.922598	-0.981267
H	-2.589501	2.528074	-1.474070
O	0.271913	2.914129	0.284445
H	0.934297	2.650783	-0.388389
H	-0.582954	2.687082	-0.128739
O	1.990020	1.958750	-1.669047
H	1.265215	1.529944	-2.157060
H	2.407634	1.234489	-1.192148
O	-2.970375	0.727296	1.289995
H	-2.679428	1.114295	0.437797
H	-2.417916	1.167163	1.945370

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	F4	1.387585
B1	F2	1.387539
B1	F3	1.404592
B1	O5	1.496398
O5	H6	1.049915
O5	H7	1.037841
H8	O16	0.963024
H9	O18	0.980801
O10	H14	0.964039
O10	H11	0.993719
O12	H15	0.963034
O12	H13	1.000807
O16	H17	0.965624
O18	H19	0.962341
O20	H21	0.980209
O20	H22	0.976253
O23	H25	0.962491
O23	H24	0.973331
O26	H28	0.963437
O26	H27	0.980133

Solvation input


CPCM Dielectric	-0.08205893Eh
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	-934.31289730	Eh
Nuclear Repulsion	932.87706024	Eh
Electronic Energy	-1867.18995754	Eh
One Electron Energy	-3153.36714541	Eh
Two Electron Energy	1286.17718786	Eh
Potential Energy	-1862.83570092	Eh
Kinetic Energy	928.52280362	Eh
Virial Ratio	2.00623581

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.45829	12.08080	-2.37749
y	19.63615	-17.68341	1.95274
z	-1.59228	-0.54562	-2.13790
μ [Debye]			9.52285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3128973	Eh
Dispersion correction	-0.01132739	Eh
Final Single Point Energy	-934.22964708	Eh
CPCM Dielectric	-0.08205893	Eh
Nuclear Repulsion	932.87706024	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF116_orca
B	1.230426	-1.764086	0.191559
F	2.363456	-0.971200	0.058145
F	0.444425	-1.697455	-0.970077
F	1.576362	-3.089286	0.416927
O	0.451442	-1.271702	1.369828
H	0.526676	-0.259435	1.639408
H	-0.558181	-1.513121	1.376887
H	-0.528466	0.439632	-3.577264
H	-1.516491	1.426610	-1.648836
O	-2.010959	-1.752235	1.397763
H	-2.408231	-0.843073	1.331200
O	0.494470	1.083473	2.140368
H	0.425002	1.783816	1.426949
H	-2.233997	-2.187070	0.567179
H	1.305364	1.277962	2.625453
O	-0.311691	0.628244	-2.657672
H	-0.128276	-0.229953	-2.254218
O	-2.032035	1.927666	-0.981755
H	-2.594193	2.530614	-1.478170
O	0.268081	2.917017	0.284961
H	0.929972	2.652257	-0.388043
H	-0.587538	2.691190	-0.127935
O	1.988767	1.956110	-1.664879
H	1.263419	1.525858	-2.150719
H	2.405414	1.232132	-1.186260
O	-2.966917	0.727697	1.290252
H	-2.680013	1.116569	0.438159
H	-2.414949	1.167270	1.944739

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	F4	1.388026
B1	F2	1.389325
B1	F3	1.404149
B1	O5	1.495853
O5	H6	1.050247
O5	H7	1.038110
H8	O16	0.963439
H9	O18	0.980734
O10	H14	0.963689
O10	H11	0.994400
O12	H15	0.964719
O12	H13	1.002134
O16	H17	0.965877
O18	H19	0.962287
O20	H21	0.980373
O20	H22	0.976506
O23	H25	0.962712
O23	H24	0.973287
O26	H28	0.962417
O26	H27	0.979591

Solvation input


CPCM Dielectric	-0.08212182Eh
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	-934.31290277	Eh
Nuclear Repulsion	932.70705664	Eh
Electronic Energy	-1867.01995941	Eh
One Electron Energy	-3153.02058319	Eh
Two Electron Energy	1286.00062378	Eh
Potential Energy	-1862.82724007	Eh
Kinetic Energy	928.51433730	Eh
Virial Ratio	2.00624499

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.49830	12.10973	-2.38857
y	19.66000	-17.70889	1.95111
z	-1.58989	-0.54982	-2.13971
μ [Debye]			9.54121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31290277	Eh
Dispersion correction	-0.0113281	Eh
Final Single Point Energy	-934.22966548	Eh
CPCM Dielectric	-0.08212182	Eh
Nuclear Repulsion	932.70705664	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF116_orca
B	1.230426	-1.764086	0.191559
F	2.363456	-0.971200	0.058145
F	0.444425	-1.697455	-0.970077
F	1.576362	-3.089286	0.416927
O	0.451442	-1.271702	1.369828
H	0.526676	-0.259435	1.639408
H	-0.558181	-1.513121	1.376887
H	-0.528466	0.439632	-3.577264
H	-1.516491	1.426610	-1.648836
O	-2.010959	-1.752235	1.397763
H	-2.408231	-0.843073	1.331200
O	0.494470	1.083473	2.140368
H	0.425002	1.783816	1.426949
H	-2.233997	-2.187070	0.567179
H	1.305364	1.277962	2.625453
O	-0.311691	0.628244	-2.657672
H	-0.128276	-0.229953	-2.254218
O	-2.032035	1.927666	-0.981755
H	-2.594193	2.530614	-1.478170
O	0.268081	2.917017	0.284961
H	0.929972	2.652257	-0.388043
H	-0.587538	2.691190	-0.127935
O	1.988767	1.956110	-1.664879
H	1.263419	1.525858	-2.150719
H	2.405414	1.232132	-1.186260
O	-2.966917	0.727697	1.290252
H	-2.680013	1.116569	0.438159
H	-2.414949	1.167270	1.944739

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	F4	1.388026
B1	F2	1.389325
B1	F3	1.404149
B1	O5	1.495853
O5	H6	1.050247
O5	H7	1.038110
H8	O16	0.963439
H9	O18	0.980734
O10	H14	0.963689
O10	H11	0.994400
O12	H15	0.964719
O12	H13	1.002134
O16	H17	0.965877
O18	H19	0.962287
O20	H21	0.980373
O20	H22	0.976506
O23	H25	0.962712
O23	H24	0.973287
O26	H28	0.962417
O26	H27	0.979591

Solvation input


CPCM Dielectric	-0.08212064Eh
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	-934.31291435	Eh
Nuclear Repulsion	932.70705664	Eh
Electronic Energy	-1867.01997099	Eh
One Electron Energy	-3153.02127010	Eh
Two Electron Energy	1286.00129911	Eh
Potential Energy	-1862.82814545	Eh
Kinetic Energy	928.51523110	Eh
Virial Ratio	2.00624404

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.49830	12.10944	-2.38885
y	19.66000	-17.70901	1.95099
z	-1.58989	-0.54977	-2.13966
μ [Debye]			9.54143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31291435	Eh
Dispersion correction	-0.0113281	Eh
Final Single Point Energy	-934.22967706	Eh
CPCM Dielectric	-0.08212064	Eh
Nuclear Repulsion	932.70705664	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF116_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495837
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 )
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