/6H2O/6Agua-BF3/water CONF20

Title:	/6H2O/6Agua-BF3/water CONF20_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498127
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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]

22
/6H2O/6Agua-BF3/water CONF20_orca
B	1.587822	0.588483	-0.116736
F	1.083949	0.216226	1.128773
F	1.314047	1.925079	-0.371569
F	2.953535	0.340986	-0.161585
O	0.943194	-0.224071	-1.210378
H	0.829240	-1.234721	-0.990309
H	0.034439	0.108964	-1.570164
H	-0.831856	-1.948001	1.938555
H	-3.630194	-0.208255	0.133779
H	-1.080074	1.606329	2.028032
O	-1.316521	0.480188	-2.093943
H	-1.522697	-0.135363	-2.806566
O	0.579034	-2.636188	-0.643531
H	-0.125325	-2.581670	0.056743
H	-1.914742	0.225525	-1.351643
H	1.362536	-2.969577	-0.191522
O	-2.667079	-0.196146	0.132450
H	-2.403257	0.596472	0.659037
O	-1.315138	-2.337743	1.202740
H	-1.848779	-1.597451	0.844235
O	-1.731643	1.974093	1.421436
H	-1.198222	2.371769	0.724340

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	1.394186
B1	F4	1.388682
B1	F3	1.387941
B1	O5	1.507263
O5	H7	1.032567
O5	H6	1.040591
H8	O19	0.962748
H9	O17	0.963192
H10	O21	0.963198
O11	H15	0.986778
O11	H12	0.963973
O13	H16	0.964021
O13	H14	0.994725
O17	H18	0.987491
O19	H20	0.980475
O21	H22	0.963653

Solvation input


CPCM Dielectric	-0.07158976Eh
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	-781.73069026	Eh
Nuclear Repulsion	679.93274843	Eh
Electronic Energy	-1461.66343869	Eh
One Electron Energy	-2438.74138216	Eh
Two Electron Energy	977.07794348	Eh
Potential Energy	-1558.64923032	Eh
Kinetic Energy	776.91854006	Eh
Virial Ratio	2.00619389

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.61872	15.34957	-3.26916
y	-8.22768	7.00541	-1.22227
z	-0.55081	0.90342	0.35261
μ [Debye]			8.91648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73069026	Eh
Dispersion correction	-0.00846593	Eh
Final Single Point Energy	-781.66646353	Eh
CPCM Dielectric	-0.07158976	Eh
Nuclear Repulsion	679.93274843	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF20_orca
B	1.588080	0.588871	-0.117152
F	1.084776	0.218086	1.129048
F	1.313790	1.925100	-0.373534
F	2.953869	0.341775	-0.162090
O	0.943469	-0.224893	-1.209833
H	0.829580	-1.235319	-0.989121
H	0.034796	0.107845	-1.570230
H	-0.832430	-1.944706	1.938803
H	-3.631313	-0.206047	0.133226
H	-1.078635	1.603288	2.025823
O	-1.316181	0.480806	-2.091397
H	-1.522280	-0.127917	-2.809929
O	0.578548	-2.636544	-0.642759
H	-0.124714	-2.581579	0.058544
H	-1.915014	0.219717	-1.351963
H	1.362349	-2.971112	-0.192123
O	-2.668179	-0.197075	0.132697
H	-2.402170	0.594811	0.659417
O	-1.314710	-2.337594	1.204051
H	-1.850148	-1.599582	0.843336
O	-1.731549	1.973019	1.421877
H	-1.199662	2.373974	0.725487

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	1.394206
B1	F4	1.388688
B1	F3	1.387975
B1	O5	1.507212
O5	H7	1.032612
O5	H6	1.040502
H8	O19	0.962713
H9	O17	0.963176
H10	O21	0.963197
O11	H15	0.986677
O11	H12	0.964007
O13	H16	0.964029
O13	H14	0.994698
O17	H18	0.987562
O19	H20	0.980546
O21	H22	0.963653

Solvation input


CPCM Dielectric	-0.07157056Eh
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	-781.73066555	Eh
Nuclear Repulsion	679.92776718	Eh
Electronic Energy	-1461.65843274	Eh
One Electron Energy	-2438.73630442	Eh
Two Electron Energy	977.07787169	Eh
Potential Energy	-1558.64945409	Eh
Kinetic Energy	776.91878853	Eh
Virial Ratio	2.00619354

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.62096	15.35130	-3.26966
y	-8.23179	7.01094	-1.22084
z	-0.55339	0.89473	0.34134
μ [Debye]			8.91359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73066555	Eh
Dispersion correction	-0.00846517	Eh
Final Single Point Energy	-781.66644223	Eh
CPCM Dielectric	-0.07157056	Eh
Nuclear Repulsion	679.92776718	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF20_orca
B	1.588132	0.588946	-0.117229
F	1.084954	0.217847	1.128927
F	1.313848	1.925252	-0.373186
F	2.953901	0.341786	-0.162411
O	0.943240	-0.224673	-1.209850
H	0.829513	-1.235229	-0.989433
H	0.034316	0.108112	-1.569574
H	-0.832006	-1.946652	1.939159
H	-3.630873	-0.207533	0.132803
H	-1.079308	1.603388	2.026648
O	-1.315717	0.480781	-2.093090
H	-1.523171	-0.131637	-2.807946
O	0.578961	-2.636523	-0.642732
H	-0.125409	-2.581884	0.057515
H	-1.915381	0.225843	-1.352061
H	1.362284	-2.970665	-0.190977
O	-2.667736	-0.196976	0.131784
H	-2.402859	0.595066	0.658788
O	-1.314831	-2.337417	1.203600
H	-1.849374	-1.598008	0.844616
O	-1.731476	1.972732	1.421650
H	-1.198737	2.372370	0.725176

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	1.394205
B1	F4	1.388688
B1	F3	1.387970
B1	O5	1.507210
O5	H7	1.032613
O5	H6	1.040548
H8	O19	0.962738
H9	O17	0.963195
H10	O21	0.963203
O11	H15	0.986770
O11	H12	0.963905
O13	H16	0.964017
O13	H14	0.994720
O17	H18	0.987534
O19	H20	0.980475
O21	H22	0.963638

Solvation input


CPCM Dielectric	-0.07159113Eh
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	-781.73068881	Eh
Nuclear Repulsion	679.92615055	Eh
Electronic Energy	-1461.65683936	Eh
One Electron Energy	-2438.73199039	Eh
Two Electron Energy	977.07515103	Eh
Potential Energy	-1558.64958388	Eh
Kinetic Energy	776.91889507	Eh
Virial Ratio	2.00619343

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.62345	15.35053	-3.27292
y	-8.23207	7.01080	-1.22127
z	-0.54777	0.89738	0.34961
μ [Debye]			8.92375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73068881	Eh
Dispersion correction	-0.00846536	Eh
Final Single Point Energy	-781.66646738	Eh
CPCM Dielectric	-0.07159113	Eh
Nuclear Repulsion	679.92615055	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF20_orca
B	1.588106	0.589039	-0.117524
F	1.084626	0.218211	1.128588
F	1.314205	1.925406	-0.373623
F	2.953826	0.341534	-0.162467
O	0.943082	-0.224652	-1.209969
H	0.829079	-1.235229	-0.989536
H	0.034255	0.108452	-1.569848
H	-0.831960	-1.945633	1.939646
H	-3.631349	-0.207856	0.132406
H	-1.078481	1.602666	2.026477
O	-1.315840	0.481814	-2.092318
H	-1.522511	-0.128697	-2.809050
O	0.578599	-2.636520	-0.642195
H	-0.125091	-2.581733	0.058732
H	-1.914698	0.223592	-1.351771
H	1.362269	-2.970925	-0.191235
O	-2.668207	-0.197571	0.131922
H	-2.403535	0.595280	0.657770
O	-1.314790	-2.337212	1.204515
H	-1.849506	-1.598249	0.844945
O	-1.731047	1.971785	1.421769
H	-1.198760	2.371422	0.724941

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	1.394203
B1	F4	1.388694
B1	F3	1.387979
B1	O5	1.507178
O5	H7	1.032685
O5	H6	1.040602
H8	O19	0.962744
H9	O17	0.963197
H10	O21	0.963205
O11	H15	0.986772
O11	H12	0.963920
O13	H16	0.964018
O13	H14	0.994726
O17	H18	0.987512
O19	H20	0.980448
O21	H22	0.963643

Solvation input


CPCM Dielectric	-0.07158671Eh
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	-781.73067942	Eh
Nuclear Repulsion	679.94085654	Eh
Electronic Energy	-1461.67153597	Eh
One Electron Energy	-2438.76147806	Eh
Two Electron Energy	977.08994209	Eh
Potential Energy	-1558.64910627	Eh
Kinetic Energy	776.91842684	Eh
Virial Ratio	2.00619403

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.62225	15.35090	-3.27135
y	-8.23254	7.01155	-1.22098
z	-0.54868	0.89311	0.34443
μ [Debye]			8.91847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73067942	Eh
Dispersion correction	-0.0084658	Eh
Final Single Point Energy	-781.66645356	Eh
CPCM Dielectric	-0.07158671	Eh
Nuclear Repulsion	679.94085654	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF20_orca
B	1.588333	0.589446	-0.118059
F	1.085569	0.219595	1.128668
F	1.313793	1.925479	-0.375227
F	2.954137	0.342475	-0.163403
O	0.943156	-0.225220	-1.209607
H	0.829330	-1.235626	-0.988417
H	0.034242	0.107779	-1.569648
H	-0.832389	-1.943482	1.940197
H	-3.632084	-0.206841	0.131679
H	-1.077292	1.599688	2.024918
O	-1.314983	0.482807	-2.091878
H	-1.522678	-0.125642	-2.810089
O	0.578500	-2.636804	-0.641317
H	-0.125453	-2.581812	0.059324
H	-1.915207	0.224981	-1.352324
H	1.361890	-2.971536	-0.190132
O	-2.668927	-0.198319	0.130670
H	-2.402515	0.592289	0.659049
O	-1.314625	-2.336842	1.205628
H	-1.850332	-1.599182	0.844792
O	-1.730745	1.969906	1.421830
H	-1.199448	2.371783	0.725518

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	1.394234
B1	F4	1.388694
B1	F3	1.387981
B1	O5	1.507120
O5	H7	1.032784
O5	H6	1.040578
H8	O19	0.962744
H9	O17	0.963195
H10	O21	0.963212
O11	H15	0.986754
O11	H12	0.963937
O13	H16	0.964009
O13	H14	0.994722
O17	H18	0.987533
O19	H20	0.980473
O21	H22	0.963656

Solvation input


CPCM Dielectric	-0.07158949Eh
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	-781.73069378	Eh
Nuclear Repulsion	679.94222694	Eh
Electronic Energy	-1461.67292072	Eh
One Electron Energy	-2438.76613088	Eh
Two Electron Energy	977.09321016	Eh
Potential Energy	-1558.64931085	Eh
Kinetic Energy	776.91861707	Eh
Virial Ratio	2.00619380

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.62589	15.35149	-3.27440
y	-8.23643	7.01638	-1.22005
z	-0.54354	0.88768	0.34414
μ [Debye]			8.92482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73069378	Eh
Dispersion correction	-0.00846583	Eh
Final Single Point Energy	-781.6664692	Eh
CPCM Dielectric	-0.07158949	Eh
Nuclear Repulsion	679.94222694	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF20_orca
B	1.588333	0.589446	-0.118059
F	1.085569	0.219595	1.128668
F	1.313793	1.925479	-0.375227
F	2.954137	0.342475	-0.163403
O	0.943156	-0.225220	-1.209607
H	0.829330	-1.235626	-0.988417
H	0.034242	0.107779	-1.569648
H	-0.832389	-1.943482	1.940197
H	-3.632084	-0.206841	0.131679
H	-1.077292	1.599688	2.024918
O	-1.314983	0.482807	-2.091878
H	-1.522678	-0.125642	-2.810089
O	0.578500	-2.636804	-0.641317
H	-0.125453	-2.581812	0.059324
H	-1.915207	0.224981	-1.352324
H	1.361890	-2.971536	-0.190132
O	-2.668927	-0.198319	0.130670
H	-2.402515	0.592289	0.659049
O	-1.314625	-2.336842	1.205628
H	-1.850332	-1.599182	0.844792
O	-1.730745	1.969906	1.421830
H	-1.199448	2.371783	0.725518

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	1.394234
B1	F4	1.388694
B1	F3	1.387981
B1	O5	1.507120
O5	H7	1.032784
O5	H6	1.040578
H8	O19	0.962744
H9	O17	0.963195
H10	O21	0.963212
O11	H15	0.986754
O11	H12	0.963937
O13	H16	0.964009
O13	H14	0.994722
O17	H18	0.987533
O19	H20	0.980473
O21	H22	0.963656

Solvation input


CPCM Dielectric	-0.07159692Eh
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	-781.73068471	Eh
Nuclear Repulsion	679.94222694	Eh
Electronic Energy	-1461.67291164	Eh
One Electron Energy	-2438.76599390	Eh
Two Electron Energy	977.09308225	Eh
Potential Energy	-1558.64904796	Eh
Kinetic Energy	776.91836326	Eh
Virial Ratio	2.00619411

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.62589	15.35143	-3.27446
y	-8.23643	7.01634	-1.22009
z	-0.54354	0.88748	0.34394
μ [Debye]			8.92493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73068471	Eh
Dispersion correction	-0.00846583	Eh
Final Single Point Energy	-781.66646013	Eh
CPCM Dielectric	-0.07159692	Eh
Nuclear Repulsion	679.94222694	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