/7H2O/7H2O-BF3/water CONF44

Title:	/7H2O/7H2O-BF3/water CONF44_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496435
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF44_orca
O	0.548581	1.598583	1.311080
H	1.435456	1.105318	1.508575
H	0.614778	1.986025	0.341442
H	2.666613	-0.346889	1.022993
O	1.789994	0.355541	-2.257294
H	1.960274	-0.318874	-1.564140
O	-1.314055	-0.161098	1.126191
H	-0.192446	0.901625	1.278593
H	1.086474	-0.024503	-2.795300
H	-1.835844	-0.155754	1.936816
O	2.704643	0.347238	1.727495
H	3.431741	0.927967	1.466733
O	0.166492	-2.556607	0.872608
H	-0.371446	-1.758520	1.038472
H	-0.338615	-3.059208	0.220686
O	0.700099	2.441877	-1.037157
H	1.108577	1.675065	-1.526418
H	-0.207947	2.490449	-1.358771
O	2.311085	-1.435864	-0.241066
H	2.980916	-2.109546	-0.399607
H	1.520445	-1.912511	0.120516
B	-2.161798	-0.077376	-0.077198
F	-1.358867	-0.405527	-1.175245
F	-3.231520	-0.975879	0.022329
F	-2.672891	1.219836	-0.247673

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	H3	1.046275
O1	H8	1.017805
O1	H2	1.033858
H4	O11	0.989738
O5	H6	0.981984
O5	H9	0.963755
O7	H10	0.964057
O7	B22	1.474389
O11	H12	0.966393
O13	H14	0.976643
O13	H15	0.965786
O16	H17	0.997111
O16	H18	0.964543
O19	H21	0.991487
O19	H20	0.963149
B22	F25	1.404648
B22	F23	1.399317
B22	F24	1.400542

Solvation input


CPCM Dielectric	-0.07581001Eh
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	-858.02538949	Eh
Nuclear Repulsion	805.86174956	Eh
Electronic Energy	-1663.88713906	Eh
One Electron Energy	-2795.23012556	Eh
Two Electron Energy	1131.34298651	Eh
Potential Energy	-1710.70626602	Eh
Kinetic Energy	852.68087653	Eh
Virial Ratio	2.00626789

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.31381	-19.92368	3.39014
y	-0.59176	-0.40223	-0.99400
z	2.69483	-2.40816	0.28667
μ [Debye]			9.00931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02538949	Eh
Dispersion correction	-0.0101403	Eh
Final Single Point Energy	-857.95071119	Eh
CPCM Dielectric	-0.07581001	Eh
Nuclear Repulsion	805.86174956	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF44_orca
O	0.547074	1.597309	1.311004
H	1.432467	1.101990	1.510056
H	0.615721	1.981628	0.341010
H	2.668265	-0.342925	1.022748
O	1.785168	0.350052	-2.261230
H	1.964774	-0.318376	-1.565967
O	-1.313984	-0.166255	1.128514
H	-0.195490	0.902178	1.281057
H	1.077142	-0.033795	-2.788630
H	-1.837658	-0.160112	1.938386
O	2.704747	0.349763	1.727390
H	3.429131	0.931184	1.468424
O	0.168053	-2.559765	0.872634
H	-0.371291	-1.764457	1.041840
H	-0.333059	-3.053541	0.215177
O	0.699641	2.437627	-1.038776
H	1.099912	1.667688	-1.528594
H	-0.208684	2.493835	-1.358327
O	2.311713	-1.433137	-0.239572
H	2.981082	-2.107133	-0.397606
H	1.519089	-1.909477	0.118668
B	-2.156981	-0.073123	-0.076942
F	-1.354007	-0.398127	-1.174751
F	-3.229965	-0.967694	0.011185
F	-2.662114	1.226041	-0.243040

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	H3	1.045611
O1	H8	1.017598
O1	H2	1.033868
H4	O11	0.988771
O5	H6	0.981043
O5	H9	0.962699
O7	H10	0.964451
O7	B22	1.473921
O11	H12	0.964285
O13	H14	0.975724
O13	H15	0.962901
O16	H17	0.996466
O16	H18	0.964534
O19	H21	0.991710
O19	H20	0.962964
B22	F25	1.403772
B22	F23	1.398420
B22	F24	1.399757

Solvation input


CPCM Dielectric	-0.07573523Eh
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	-858.02555945	Eh
Nuclear Repulsion	806.33243585	Eh
Electronic Energy	-1664.35799531	Eh
One Electron Energy	-2796.14670819	Eh
Two Electron Energy	1131.78871288	Eh
Potential Energy	-1710.72594695	Eh
Kinetic Energy	852.70038750	Eh
Virial Ratio	2.00624507

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.26317	-19.88696	3.37621
y	-0.63774	-0.35534	-0.99307
z	2.71407	-2.40846	0.30562
μ [Debye]			8.97884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02555945	Eh
Dispersion correction	-0.0101498	Eh
Final Single Point Energy	-857.95084143	Eh
CPCM Dielectric	-0.07573523	Eh
Nuclear Repulsion	806.33243585	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF44_orca
O	0.542826	1.595062	1.312301
H	1.432559	1.106031	1.508146
H	0.606022	1.976406	0.341924
H	2.668552	-0.338333	1.025257
O	1.771210	0.337960	-2.268673
H	1.961406	-0.320517	-1.567973
O	-1.314396	-0.174716	1.133026
H	-0.194292	0.894771	1.288219
H	1.053756	-0.050257	-2.778767
H	-1.842779	-0.166591	1.940203
O	2.703110	0.354194	1.728937
H	3.426442	0.935482	1.472944
O	0.170255	-2.565601	0.871564
H	-0.370365	-1.773421	1.046617
H	-0.324627	-3.045014	0.201548
O	0.697718	2.431593	-1.040260
H	1.094889	1.661350	-1.530851
H	-0.209375	2.494881	-1.361823
O	2.312929	-1.428893	-0.237431
H	2.983544	-2.101314	-0.395759
H	1.521679	-1.907130	0.121594
B	-2.146346	-0.064791	-0.077973
F	-1.339365	-0.384890	-1.173086
F	-3.224362	-0.953752	-0.009500
F	-2.640240	1.238913	-0.235535

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	H3	1.044533
O1	H8	1.017020
O1	H2	1.033988
H4	O11	0.987904
O5	H6	0.980177
O5	H9	0.962106
O7	H10	0.964774
O7	B22	1.473344
O11	H12	0.962620
O13	H14	0.974917
O13	H15	0.961076
O16	H17	0.995841
O16	H18	0.964482
O19	H21	0.991810
O19	H20	0.962778
B22	F25	1.402997
B22	F23	1.397481
B22	F24	1.398949

Solvation input


CPCM Dielectric	-0.07549911Eh
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	-858.02572322	Eh
Nuclear Repulsion	807.21978028	Eh
Electronic Energy	-1665.24550349	Eh
One Electron Energy	-2797.90499670	Eh
Two Electron Energy	1132.65949321	Eh
Potential Energy	-1710.74467207	Eh
Kinetic Energy	852.71894885	Eh
Virial Ratio	2.00622336

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.15488	-19.79494	3.35994
y	-0.72313	-0.26720	-0.99033
z	2.74899	-2.41624	0.33276
μ [Debye]			8.94363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02572322	Eh
Dispersion correction	-0.01016902	Eh
Final Single Point Energy	-857.95089715	Eh
CPCM Dielectric	-0.07549911	Eh
Nuclear Repulsion	807.21978028	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF44_orca
O	0.540311	1.594523	1.315291
H	1.427781	1.102490	1.515427
H	0.608399	1.970331	0.344168
H	2.669620	-0.332813	1.028119
O	1.751966	0.323188	-2.277064
H	1.952519	-0.326011	-1.570773
O	-1.312601	-0.181456	1.136918
H	-0.198799	0.896971	1.294251
H	1.022212	-0.068597	-2.767414
H	-1.847263	-0.171660	1.939989
O	2.702873	0.359646	1.731632
H	3.424159	0.943783	1.476387
O	0.171727	-2.572580	0.869469
H	-0.368779	-1.781791	1.050784
H	-0.316874	-3.036932	0.183459
O	0.694928	2.425567	-1.041974
H	1.085122	1.653807	-1.534808
H	-0.212428	2.496889	-1.361112
O	2.314229	-1.424616	-0.234039
H	2.985873	-2.095733	-0.393341
H	1.524588	-1.904684	0.125782
B	-2.131746	-0.056596	-0.081129
F	-1.317012	-0.371011	-1.171750
F	-3.213052	-0.942372	-0.032609
F	-2.616994	1.251136	-0.231037

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	H3	1.043526
O1	H8	1.016516
O1	H2	1.034289
H4	O11	0.987692
O5	H6	0.980065
O5	H9	0.962538
O7	H10	0.964822
O7	B22	1.473169
O11	H12	0.962611
O13	H14	0.974869
O13	H15	0.961750
O16	H17	0.995364
O16	H18	0.964485
O19	H21	0.991700
O19	H20	0.962746
B22	F25	1.402890
B22	F23	1.397177
B22	F24	1.398634

Solvation input


CPCM Dielectric	-0.07512015Eh
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	-858.02592179	Eh
Nuclear Repulsion	808.19638320	Eh
Electronic Energy	-1666.22230498	Eh
One Electron Energy	-2799.84853199	Eh
Two Electron Energy	1133.62622700	Eh
Potential Energy	-1710.74700592	Eh
Kinetic Energy	852.72108413	Eh
Virial Ratio	2.00622107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.99949	-19.67456	3.32492
y	-0.80223	-0.18219	-0.98442
z	2.80234	-2.43500	0.36734
μ [Debye]			8.86324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02592179	Eh
Dispersion correction	-0.0101925	Eh
Final Single Point Energy	-857.95092497	Eh
CPCM Dielectric	-0.07512015	Eh
Nuclear Repulsion	808.1963832	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF44_orca
O	0.540783	1.595882	1.317777
H	1.430668	1.107108	1.516710
H	0.605863	1.971060	0.346658
H	2.669264	-0.330660	1.030662
O	1.739815	0.315623	-2.280503
H	1.943748	-0.331701	-1.573187
O	-1.309877	-0.181818	1.137225
H	-0.195671	0.895521	1.297625
H	1.004526	-0.076169	-2.762668
H	-1.847718	-0.170849	1.937923
O	2.702217	0.361341	1.735203
H	3.424360	0.946240	1.480713
O	0.170892	-2.575930	0.867038
H	-0.369137	-1.784809	1.050611
H	-0.315099	-3.035237	0.174589
O	0.695914	2.424577	-1.041657
H	1.079214	1.650072	-1.535487
H	-0.211770	2.501838	-1.358472
O	2.314272	-1.422489	-0.231385
H	2.986213	-2.093204	-0.391766
H	1.525076	-1.903563	0.127517
B	-2.124104	-0.055053	-0.083874
F	-1.304448	-0.367651	-1.171716
F	-3.204898	-0.941615	-0.041368
F	-2.609344	1.252987	-0.233547

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	H3	1.043104
O1	H8	1.016502
O1	H2	1.034587
H4	O11	0.988094
O5	H6	0.980262
O5	H9	0.962618
O7	H10	0.964630
O7	B22	1.473132
O11	H12	0.963516
O13	H14	0.975296
O13	H15	0.962619
O16	H17	0.995311
O16	H18	0.964485
O19	H21	0.991500
O19	H20	0.962853
B22	F25	1.403149
B22	F23	1.397481
B22	F24	1.398540

Solvation input


CPCM Dielectric	-0.07496749Eh
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	-858.02601544	Eh
Nuclear Repulsion	808.62227301	Eh
Electronic Energy	-1666.64828844	Eh
One Electron Energy	-2800.70151886	Eh
Two Electron Energy	1134.05323041	Eh
Potential Energy	-1710.74122398	Eh
Kinetic Energy	852.71520855	Eh
Virial Ratio	2.00622811

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.92012	-19.61249	3.30763
y	-0.81023	-0.16590	-0.97613
z	2.83360	-2.45314	0.38045
μ [Debye]			8.81897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02601544	Eh
Dispersion correction	-0.01020269	Eh
Final Single Point Energy	-857.95093735	Eh
CPCM Dielectric	-0.07496749	Eh
Nuclear Repulsion	808.62227301	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF44_orca
O	0.540783	1.595882	1.317777
H	1.430668	1.107108	1.516710
H	0.605863	1.971060	0.346658
H	2.669264	-0.330660	1.030662
O	1.739815	0.315623	-2.280503
H	1.943748	-0.331701	-1.573187
O	-1.309877	-0.181818	1.137225
H	-0.195671	0.895521	1.297625
H	1.004526	-0.076169	-2.762668
H	-1.847718	-0.170849	1.937923
O	2.702217	0.361341	1.735203
H	3.424360	0.946240	1.480713
O	0.170892	-2.575930	0.867038
H	-0.369137	-1.784809	1.050611
H	-0.315099	-3.035237	0.174589
O	0.695914	2.424577	-1.041657
H	1.079214	1.650072	-1.535487
H	-0.211770	2.501838	-1.358472
O	2.314272	-1.422489	-0.231385
H	2.986213	-2.093204	-0.391766
H	1.525076	-1.903563	0.127517
B	-2.124104	-0.055053	-0.083874
F	-1.304448	-0.367651	-1.171716
F	-3.204898	-0.941615	-0.041368
F	-2.609344	1.252987	-0.233547

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	H3	1.043104
O1	H8	1.016502
O1	H2	1.034587
H4	O11	0.988094
O5	H6	0.980262
O5	H9	0.962618
O7	H10	0.964630
O7	B22	1.473132
O11	H12	0.963516
O13	H14	0.975296
O13	H15	0.962619
O16	H17	0.995311
O16	H18	0.964485
O19	H21	0.991500
O19	H20	0.962853
B22	F25	1.403149
B22	F23	1.397481
B22	F24	1.398540

Solvation input


CPCM Dielectric	-0.07496744Eh
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	-858.02603304	Eh
Nuclear Repulsion	808.62227301	Eh
Electronic Energy	-1666.64830605	Eh
One Electron Energy	-2800.70234035	Eh
Two Electron Energy	1134.05403430	Eh
Potential Energy	-1710.74239319	Eh
Kinetic Energy	852.71636015	Eh
Virial Ratio	2.00622677

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.92012	-19.61246	3.30765
y	-0.81023	-0.16586	-0.97609
z	2.83360	-2.45295	0.38065
μ [Debye]			8.81906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02603304	Eh
Dispersion correction	-0.01020269	Eh
Final Single Point Energy	-857.95095495	Eh
CPCM Dielectric	-0.07496744	Eh
Nuclear Repulsion	808.62227301	Eh

Report data

This HTML file

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

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