/8H2O/8h2O-BF3/water CONF36

Title:	/8H2O/8h2O-BF3/water CONF36_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495907
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF36_orca
B	0.279946	-1.646809	-0.433675
F	-0.227195	-0.712527	-1.340770
F	-0.115067	-2.918512	-0.804268
F	1.674837	-1.554348	-0.399901
O	-0.219772	-1.400240	0.952509
H	-1.231150	-1.545947	1.031210
H	-0.013641	-0.435850	1.397215
H	2.756728	1.614645	0.987508
H	1.196675	2.082682	-1.445545
O	0.101242	0.775603	2.003650
H	-0.423052	1.382525	1.429019
O	-1.376895	2.209591	0.258686
H	-0.744678	2.372582	-0.485657
H	1.032369	1.115683	2.001955
H	-1.686630	3.075264	0.543685
O	2.603412	1.722834	1.947665
H	3.147744	1.045766	2.362900
O	0.369838	2.502406	-1.752794
H	0.022824	1.893997	-2.406866
O	-2.745242	-1.654308	1.059961
H	-2.989138	-0.931791	0.425671
H	-2.962571	-2.476084	0.605721
O	2.681060	1.278154	-0.772623
H	2.474043	0.335896	-0.762634
H	3.493583	1.355274	-1.280934
O	-3.174129	0.333338	-0.689091
H	-2.662745	-0.024433	-1.417890
H	-2.610157	1.052481	-0.337773

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	1.398360
B1	F2	1.397461
B1	F3	1.382246
B1	O5	1.493995
O5	H7	1.081805
O5	H6	1.024846
H8	O16	0.978321
H9	O18	0.976847
O10	H14	0.991289
O10	H11	0.986630
O12	H15	0.962575
O12	H13	0.990107
O16	H17	0.962880
O18	H19	0.958327
O20	H22	0.963785
O20	H21	0.991887
O23	H25	0.961520
O23	H24	0.964783
O26	H27	0.959511
O26	H28	0.979109

Solvation input


CPCM Dielectric	-0.07624441Eh
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	-934.31675158	Eh
Nuclear Repulsion	946.48469110	Eh
Electronic Energy	-1880.80144268	Eh
One Electron Energy	-3181.17606665	Eh
Two Electron Energy	1300.37462397	Eh
Potential Energy	-1862.87618270	Eh
Kinetic Energy	928.55943112	Eh
Virial Ratio	2.00620027

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.54146	3.91319	1.37174
y	17.96922	-16.00552	1.96370
z	5.33695	-6.32713	-0.99018
μ [Debye]			6.58822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31675158	Eh
Dispersion correction	-0.01165106	Eh
Final Single Point Energy	-934.23214001	Eh
CPCM Dielectric	-0.07624441	Eh
Nuclear Repulsion	946.4846911	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF36_orca
B	0.284150	-1.638251	-0.435738
F	-0.221579	-0.694184	-1.332665
F	-0.113435	-2.906220	-0.823786
F	1.680320	-1.546231	-0.403663
O	-0.217995	-1.401318	0.951554
H	-1.230255	-1.547838	1.031533
H	-0.010779	-0.440463	1.406725
H	2.758455	1.615315	0.987778
H	1.199656	2.091306	-1.441988
O	0.098194	0.777101	2.006963
H	-0.424358	1.382920	1.429438
O	-1.375721	2.206521	0.257283
H	-0.741088	2.365492	-0.486097
H	1.028579	1.119658	2.005730
H	-1.688150	3.074242	0.533876
O	2.602971	1.720763	1.947270
H	3.149553	1.044537	2.360139
O	0.369304	2.500644	-1.754454
H	0.031164	1.884821	-2.411920
O	-2.745739	-1.654069	1.065754
H	-2.991269	-0.932432	0.431841
H	-2.967640	-2.475237	0.612505
O	2.676447	1.270657	-0.770088
H	2.475251	0.326096	-0.759739
H	3.489105	1.352458	-1.280481
O	-3.179390	0.332028	-0.685542
H	-2.678666	-0.026664	-1.425507
H	-2.604859	1.046248	-0.339723

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	1.399567
B1	F2	1.396962
B1	F3	1.384341
B1	O5	1.494278
O5	H7	1.083218
O5	H6	1.025931
H8	O16	0.977711
H9	O18	0.977076
O10	H14	0.991445
O10	H11	0.986718
O12	H15	0.962837
O12	H13	0.990275
O16	H17	0.962546
O18	H19	0.962205
O20	H22	0.963842
O20	H21	0.991408
O23	H25	0.963123
O23	H24	0.965807
O26	H27	0.962773
O26	H28	0.979687

Solvation input


CPCM Dielectric	-0.07588364Eh
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	-934.31692249	Eh
Nuclear Repulsion	946.74923959	Eh
Electronic Energy	-1881.06616208	Eh
One Electron Energy	-3181.75733176	Eh
Two Electron Energy	1300.69116968	Eh
Potential Energy	-1862.84838751	Eh
Kinetic Energy	928.53146502	Eh
Virial Ratio	2.00623076

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.56717	3.94318	1.37601
y	17.86600	-15.92660	1.93939
z	5.36605	-6.35645	-0.99040
μ [Debye]			6.54756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31692249	Eh
Dispersion correction	-0.01165578	Eh
Final Single Point Energy	-934.23220209	Eh
CPCM Dielectric	-0.07588364	Eh
Nuclear Repulsion	946.74923959	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF36_orca
B	0.288059	-1.626160	-0.440139
F	-0.215947	-0.672913	-1.327375
F	-0.110596	-2.890793	-0.845155
F	1.685579	-1.535723	-0.406877
O	-0.215127	-1.400285	0.948506
H	-1.227572	-1.549975	1.030607
H	-0.012255	-0.437740	1.403999
H	2.756518	1.613985	0.989786
H	1.202638	2.090369	-1.439385
O	0.095706	0.775694	2.014272
H	-0.425260	1.381951	1.435328
O	-1.370866	2.199638	0.254066
H	-0.738333	2.354828	-0.492354
H	1.026322	1.117744	2.009766
H	-1.689109	3.069124	0.519426
O	2.601711	1.720774	1.948910
H	3.150448	1.045544	2.360244
O	0.373735	2.499065	-1.756218
H	0.040684	1.881279	-2.417219
O	-2.743501	-1.652931	1.074753
H	-2.991765	-0.933913	0.439567
H	-2.972291	-2.474535	0.625530
O	2.674229	1.264287	-0.766112
H	2.474920	0.318485	-0.755285
H	3.485831	1.347318	-1.279307
O	-3.187987	0.330941	-0.679365
H	-2.702448	-0.027818	-1.431800
H	-2.601114	1.039713	-0.341071

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	1.400838
B1	F2	1.396384
B1	F3	1.386456
B1	O5	1.494172
O5	H7	1.084031
O5	H6	1.026739
H8	O16	0.977388
H9	O18	0.976983
O10	H14	0.991496
O10	H11	0.986980
O12	H15	0.963172
O12	H13	0.990618
O16	H17	0.962415
O18	H19	0.964108
O20	H22	0.963939
O20	H21	0.991001
O23	H25	0.963826
O23	H24	0.966635
O26	H27	0.964684
O26	H28	0.980419

Solvation input


CPCM Dielectric	-0.07580204Eh
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	-934.31707872	Eh
Nuclear Repulsion	947.15746898	Eh
Electronic Energy	-1881.47454770	Eh
One Electron Energy	-3182.59020313	Eh
Two Electron Energy	1301.11565543	Eh
Potential Energy	-1862.82995704	Eh
Kinetic Energy	928.51287833	Eh
Virial Ratio	2.00625107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.61472	3.96509	1.35037
y	17.73100	-15.82682	1.90418
z	5.39593	-6.40372	-1.00780
μ [Debye]			6.46289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31707872	Eh
Dispersion correction	-0.01166669	Eh
Final Single Point Energy	-934.23221923	Eh
CPCM Dielectric	-0.07580204	Eh
Nuclear Repulsion	947.15746898	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF36_orca
B	0.289902	-1.614974	-0.445190
F	-0.211994	-0.652849	-1.322955
F	-0.110339	-2.875946	-0.863576
F	1.688502	-1.528715	-0.410337
O	-0.211553	-1.401323	0.945701
H	-1.223875	-1.551840	1.030543
H	-0.009689	-0.440878	1.407404
H	2.753974	1.613092	0.992139
H	1.206723	2.087454	-1.439249
O	0.093045	0.773895	2.017365
H	-0.425718	1.379181	1.435106
O	-1.367711	2.191965	0.246685
H	-0.731589	2.347051	-0.497041
H	1.023429	1.116555	2.013571
H	-1.690970	3.061692	0.505165
O	2.599764	1.721163	1.951322
H	3.149930	1.046654	2.362086
O	0.379941	2.498409	-1.758952
H	0.050162	1.881654	-2.422147
O	-2.739128	-1.651861	1.082939
H	-2.990995	-0.934448	0.447545
H	-2.974652	-2.473873	0.637836
O	2.674262	1.260985	-0.762365
H	2.473436	0.315276	-0.750263
H	3.484727	1.342036	-1.277372
O	-3.198316	0.330070	-0.673153
H	-2.726169	-0.027398	-1.434502
H	-2.602915	1.034985	-0.341110

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	1.401691
B1	F2	1.395728
B1	F3	1.387548
B1	O5	1.493881
O5	H7	1.084607
O5	H6	1.026961
H8	O16	0.977493
H9	O18	0.977068
O10	H14	0.991486
O10	H11	0.987174
O12	H15	0.963189
O12	H13	0.990874
O16	H17	0.962482
O18	H19	0.963830
O20	H22	0.963998
O20	H21	0.990880
O23	H25	0.963667
O23	H24	0.966873
O26	H27	0.964551
O26	H28	0.980643

Solvation input


CPCM Dielectric	-0.07567352Eh
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	-934.31715739	Eh
Nuclear Repulsion	947.56948216	Eh
Electronic Energy	-1881.88663955	Eh
One Electron Energy	-3183.42255471	Eh
Two Electron Energy	1301.53591516	Eh
Potential Energy	-1862.82376088	Eh
Kinetic Energy	928.50660349	Eh
Virial Ratio	2.00625796

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.64336	3.97329	1.32993
y	17.61088	-15.73723	1.87365
z	5.43831	-6.44644	-1.00813
μ [Debye]			6.37763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31715739	Eh
Dispersion correction	-0.0116754	Eh
Final Single Point Energy	-934.23220601	Eh
CPCM Dielectric	-0.07567352	Eh
Nuclear Repulsion	947.56948216	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF36_orca
B	0.290911	-1.608810	-0.450439
F	-0.211221	-0.641939	-1.321077
F	-0.110064	-2.867345	-0.875233
F	1.690220	-1.524935	-0.416421
O	-0.206941	-1.402618	0.942247
H	-1.218837	-1.553939	1.029953
H	-0.007791	-0.441907	1.404401
H	2.751437	1.613527	0.995484
H	1.214161	2.087551	-1.439090
O	0.091067	0.770855	2.018786
H	-0.426118	1.375720	1.434680
O	-1.364115	2.183999	0.237427
H	-0.726656	2.340722	-0.505074
H	1.021019	1.114342	2.017201
H	-1.692439	3.052938	0.491404
O	2.597214	1.722208	1.954880
H	3.148387	1.048478	2.365830
O	0.389076	2.500641	-1.761211
H	0.062918	1.886481	-2.427253
O	-2.732676	-1.650660	1.090537
H	-2.989549	-0.934967	0.455224
H	-2.974565	-2.473628	0.650683
O	2.676081	1.260066	-0.758015
H	2.471338	0.315277	-0.744718
H	3.485752	1.337428	-1.274116
O	-3.211853	0.330756	-0.663648
H	-2.756340	-0.024671	-1.435074
H	-2.608264	1.032518	-0.340063

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	1.402233
B1	F2	1.394628
B1	F3	1.387495
B1	O5	1.493300
O5	H7	1.084533
O5	H6	1.026900
H8	O16	0.977771
H9	O18	0.977328
O10	H14	0.991361
O10	H11	0.987179
O12	H15	0.962993
O12	H13	0.991072
O16	H17	0.962592
O18	H19	0.962904
O20	H22	0.963980
O20	H21	0.990870
O23	H25	0.963282
O23	H24	0.966811
O26	H27	0.963804
O26	H28	0.980559

Solvation input


CPCM Dielectric	-0.07569086Eh
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	-934.31719003	Eh
Nuclear Repulsion	947.73000299	Eh
Electronic Energy	-1882.04719302	Eh
One Electron Energy	-3183.75436505	Eh
Two Electron Energy	1301.70717202	Eh
Potential Energy	-1862.82949070	Eh
Kinetic Energy	928.51230067	Eh
Virial Ratio	2.00625182

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.66668	3.97233	1.30565
y	17.54488	-15.68895	1.85593
z	5.47533	-6.49010	-1.01477
μ [Debye]			6.31828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31719003	Eh
Dispersion correction	-0.01167504	Eh
Final Single Point Energy	-934.23221171	Eh
CPCM Dielectric	-0.07569086	Eh
Nuclear Repulsion	947.73000299	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF36_orca
B	0.290911	-1.608810	-0.450439
F	-0.211221	-0.641939	-1.321077
F	-0.110064	-2.867345	-0.875233
F	1.690220	-1.524935	-0.416421
O	-0.206941	-1.402618	0.942247
H	-1.218837	-1.553939	1.029953
H	-0.007791	-0.441907	1.404401
H	2.751437	1.613527	0.995484
H	1.214161	2.087551	-1.439090
O	0.091067	0.770855	2.018786
H	-0.426118	1.375720	1.434680
O	-1.364115	2.183999	0.237427
H	-0.726656	2.340722	-0.505074
H	1.021019	1.114342	2.017201
H	-1.692439	3.052938	0.491404
O	2.597214	1.722208	1.954880
H	3.148387	1.048478	2.365830
O	0.389076	2.500641	-1.761211
H	0.062918	1.886481	-2.427253
O	-2.732676	-1.650660	1.090537
H	-2.989549	-0.934967	0.455224
H	-2.974565	-2.473628	0.650683
O	2.676081	1.260066	-0.758015
H	2.471338	0.315277	-0.744718
H	3.485752	1.337428	-1.274116
O	-3.211853	0.330756	-0.663648
H	-2.756340	-0.024671	-1.435074
H	-2.608264	1.032518	-0.340063

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	1.402233
B1	F2	1.394628
B1	F3	1.387495
B1	O5	1.493300
O5	H7	1.084533
O5	H6	1.026900
H8	O16	0.977771
H9	O18	0.977328
O10	H14	0.991361
O10	H11	0.987179
O12	H15	0.962993
O12	H13	0.991072
O16	H17	0.962592
O18	H19	0.962904
O20	H22	0.963980
O20	H21	0.990870
O23	H25	0.963282
O23	H24	0.966811
O26	H27	0.963804
O26	H28	0.980559

Solvation input


CPCM Dielectric	-0.07569044Eh
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	-934.31718695	Eh
Nuclear Repulsion	947.73000299	Eh
Electronic Energy	-1882.04718994	Eh
One Electron Energy	-3183.75414037	Eh
Two Electron Energy	1301.70695043	Eh
Potential Energy	-1862.82929260	Eh
Kinetic Energy	928.51210565	Eh
Virial Ratio	2.00625203

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.66668	3.97238	1.30570
y	17.54488	-15.68905	1.85584
z	5.47533	-6.49002	-1.01469
μ [Debye]			6.31809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31718695	Eh
Dispersion correction	-0.01167504	Eh
Final Single Point Energy	-934.23220863	Eh
CPCM Dielectric	-0.07569044	Eh
Nuclear Repulsion	947.73000299	Eh

Report data

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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