/8H2O/8h2O-BF3/gas CONF18

Title:	/8H2O/8h2O-BF3/gas CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495739
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 )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF18_orca
B	0.426220	-1.205238	0.088503
F	1.746515	-1.279452	-0.345954
F	-0.382975	-0.782857	-0.995927
F	-0.022063	-2.440282	0.532671
O	0.342935	-0.230191	1.204827
H	0.750546	0.758364	1.049800
H	-0.583677	-0.161884	1.651663
H	0.515515	0.647008	-2.725764
H	-2.345158	-3.236939	2.699771
O	-2.001411	-0.077616	2.130084
H	-2.476999	0.373408	1.416533
O	1.221928	2.017787	0.817672
H	0.576716	2.492770	0.214390
H	-2.331081	-1.002526	2.139540
H	2.048315	1.942907	0.314561
O	0.865906	1.529746	-2.869182
H	1.750432	1.499048	-2.479695
O	-2.522113	-2.738643	1.899626
H	-1.754451	-2.886958	1.333207
O	-0.454650	3.015137	-0.928144
H	-0.071928	2.613486	-1.733314
H	-1.303005	2.571148	-0.798164
O	3.132639	1.061706	-1.089016
H	4.087713	1.055924	-1.173602
H	2.865453	0.159359	-0.863656
O	-2.569134	0.950446	-0.527576
H	-1.922747	0.294104	-0.822784
H	-3.352059	0.819845	-1.065584

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	1.386931
B1	O5	1.484531
B1	F2	1.391919
B1	F3	1.417459
O5	H6	1.080473
O5	H7	1.030989
H8	O16	0.960505
H9	O18	0.959085
O10	H14	0.981952
O10	H11	0.968897
O12	H13	1.002924
O12	H15	0.970383
O16	H17	0.966969
O18	H19	0.965470
O20	H22	0.966296
O20	H21	0.977803
O23	H24	0.958830
O23	H25	0.967681
O26	H27	0.967341
O26	H28	0.958896

Total SCF energy

	Value	Units
Total Energy	-934.26703470	Eh
Nuclear Repulsion	951.57745535	Eh
Electronic Energy	-1885.84449005	Eh
One Electron Energy	-3190.83546436	Eh
Two Electron Energy	1304.99097431	Eh
Potential Energy	-1862.87405626	Eh
Kinetic Energy	928.60702157	Eh
Virial Ratio	2.00609517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.63595	4.66123	0.02528
y	12.72881	-13.44063	-0.71183
z	0.17783	-0.47336	-0.29554
μ [Debye]			1.96012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2670347	Eh
Dispersion correction	-0.01189136	Eh
Final Single Point Energy	-934.17812947	Eh
Nuclear Repulsion	951.57745535	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF18_orca
B	0.426514	-1.204597	0.090514
F	1.747592	-1.279116	-0.340917
F	-0.381242	-0.784006	-0.996332
F	-0.021911	-2.439054	0.536029
O	0.341370	-0.228535	1.205199
H	0.749909	0.758965	1.051114
H	-0.585305	-0.160022	1.651233
H	0.513496	0.646729	-2.724579
H	-2.343270	-3.235477	2.701135
O	-2.003052	-0.078188	2.128028
H	-2.477981	0.371295	1.413457
O	1.223044	2.017222	0.818490
H	0.578374	2.492069	0.215821
H	-2.332100	-1.003177	2.138600
H	2.047384	1.939665	0.313527
O	0.862906	1.529879	-2.869669
H	1.748361	1.500793	-2.481272
O	-2.523876	-2.741807	1.898670
H	-1.755225	-2.887454	1.332493
O	-0.451893	3.016116	-0.926363
H	-0.071294	2.615298	-1.732786
H	-1.300541	2.573474	-0.795744
O	3.131861	1.061350	-1.091051
H	4.086938	1.057735	-1.176300
H	2.866820	0.157947	-0.867354
O	-2.567026	0.952392	-0.530432
H	-1.922185	0.291570	-0.819590
H	-3.350291	0.818565	-1.067389

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	1.386886
B1	O5	1.484072
B1	F2	1.391737
B1	F3	1.417957
O5	H6	1.079723
O5	H7	1.030712
H8	O16	0.960777
H9	O18	0.959312
O10	H14	0.981829
O10	H11	0.968609
O12	H13	1.002142
O12	H15	0.969814
O16	H17	0.967331
O18	H19	0.965709
O20	H22	0.966021
O20	H21	0.977665
O23	H24	0.958881
O23	H25	0.967690
O26	H27	0.967532
O26	H28	0.959029

Total SCF energy

	Value	Units
Total Energy	-934.26703596	Eh
Nuclear Repulsion	951.58782879	Eh
Electronic Energy	-1885.85486475	Eh
One Electron Energy	-3190.84854591	Eh
Two Electron Energy	1304.99368117	Eh
Potential Energy	-1862.87732426	Eh
Kinetic Energy	928.61028830	Eh
Virial Ratio	2.00609163

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.64022	4.66842	0.02820
y	12.72612	-13.43656	-0.71044
z	0.16007	-0.45427	-0.29420
μ [Debye]			1.95581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26703596	Eh
Dispersion correction	-0.01189231	Eh
Final Single Point Energy	-934.17813637	Eh
Nuclear Repulsion	951.58782879	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF18_orca
B	0.427433	-1.204808	0.094269
F	1.749496	-1.279406	-0.333371
F	-0.378501	-0.786931	-0.995766
F	-0.021515	-2.438569	0.541163
O	0.338919	-0.226922	1.206363
H	0.749036	0.759422	1.053173
H	-0.588051	-0.158737	1.651334
H	0.508250	0.648242	-2.722628
H	-2.341016	-3.234463	2.702630
O	-2.006335	-0.078817	2.125680
H	-2.480912	0.371355	1.411526
O	1.225401	2.016380	0.819454
H	0.582115	2.492389	0.217051
H	-2.335895	-1.003382	2.135735
H	2.048204	1.935643	0.312929
O	0.858529	1.530679	-2.871121
H	1.744892	1.501690	-2.484469
O	-2.525103	-2.745141	1.898105
H	-1.756268	-2.889747	1.331680
O	-0.449048	3.018114	-0.923795
H	-0.070213	2.617773	-1.731168
H	-1.297918	2.576408	-0.792884
O	3.130351	1.060828	-1.096134
H	4.085541	1.060624	-1.180606
H	2.868604	0.156913	-0.870746
O	-2.565931	0.948498	-0.529068
H	-1.916497	0.294534	-0.823593
H	-3.346203	0.817109	-1.071116

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	1.386880
B1	O5	1.483526
B1	F2	1.391507
B1	F3	1.418565
O5	H6	1.079137
O5	H7	1.030496
H8	O16	0.960958
H9	O18	0.959471
O10	H14	0.981596
O10	H11	0.968449
O12	H13	1.001644
O12	H15	0.969583
O16	H17	0.967460
O18	H19	0.965844
O20	H22	0.965827
O20	H21	0.977568
O23	H24	0.958918
O23	H25	0.967664
O26	H27	0.967563
O26	H28	0.959116

Total SCF energy

	Value	Units
Total Energy	-934.26699761	Eh
Nuclear Repulsion	951.50907617	Eh
Electronic Energy	-1885.77607378	Eh
One Electron Energy	-3190.68942533	Eh
Two Electron Energy	1304.91335155	Eh
Potential Energy	-1862.87930775	Eh
Kinetic Energy	928.61231015	Eh
Virial Ratio	2.00608940

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.64523	4.68256	0.03734
y	12.74279	-13.43668	-0.69389
z	0.11995	-0.42304	-0.30309
μ [Debye]			1.92698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26699761	Eh
Dispersion correction	-0.01189017	Eh
Final Single Point Energy	-934.17813509	Eh
Nuclear Repulsion	951.50907617	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF18_orca
B	0.429070	-1.205821	0.098228
F	1.752265	-1.279914	-0.325562
F	-0.374181	-0.789449	-0.994902
F	-0.020935	-2.439450	0.544504
O	0.336270	-0.226588	1.208512
H	0.748396	0.758977	1.055868
H	-0.591723	-0.159196	1.651897
H	0.502389	0.649922	-2.721533
H	-2.339456	-3.234605	2.703382
O	-2.010885	-0.078195	2.123395
H	-2.483624	0.370660	1.406851
O	1.228594	2.015410	0.820753
H	0.585525	2.493591	0.219414
H	-2.339689	-1.002859	2.133606
H	2.050757	1.933308	0.312624
O	0.853570	1.531587	-2.871543
H	1.741061	1.500788	-2.488246
O	-2.525579	-2.746758	1.898610
H	-1.757531	-2.891672	1.331439
O	-0.446824	3.021329	-0.921429
H	-0.069648	2.620121	-1.729211
H	-1.296324	2.580971	-0.789830
O	3.128767	1.060928	-1.101447
H	4.083918	1.063180	-1.186041
H	2.869502	0.156833	-0.874240
O	-2.561864	0.948581	-0.532376
H	-1.912698	0.293001	-0.823686
H	-3.341769	0.815051	-1.074305

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	1.386906
B1	O5	1.483320
B1	F2	1.391378
B1	F3	1.418982
O5	H6	1.079114
O5	H7	1.030681
H8	O16	0.960814
H9	O18	0.959320
O10	H14	0.981438
O10	H11	0.968704
O12	H13	1.001900
O12	H15	0.969994
O16	H17	0.967215
O18	H19	0.965702
O20	H22	0.965859
O20	H21	0.977620
O23	H24	0.958892
O23	H25	0.967589
O26	H27	0.967504
O26	H28	0.959046

Total SCF energy

	Value	Units
Total Energy	-934.26696295	Eh
Nuclear Repulsion	951.34434926	Eh
Electronic Energy	-1885.61131221	Eh
One Electron Energy	-3190.36240202	Eh
Two Electron Energy	1304.75108981	Eh
Potential Energy	-1862.87738917	Eh
Kinetic Energy	928.61042623	Eh
Virial Ratio	2.00609140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.66248	4.70064	0.03817
y	12.75157	-13.44585	-0.69429
z	0.08572	-0.39160	-0.30588
μ [Debye]			1.93085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26696295	Eh
Dispersion correction	-0.01188564	Eh
Final Single Point Energy	-934.1781388	Eh
Nuclear Repulsion	951.34434926	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF18_orca
B	0.429070	-1.205821	0.098228
F	1.752265	-1.279914	-0.325562
F	-0.374181	-0.789449	-0.994902
F	-0.020935	-2.439450	0.544504
O	0.336270	-0.226588	1.208512
H	0.748396	0.758977	1.055868
H	-0.591723	-0.159196	1.651897
H	0.502389	0.649922	-2.721533
H	-2.339456	-3.234605	2.703382
O	-2.010885	-0.078195	2.123395
H	-2.483624	0.370660	1.406851
O	1.228594	2.015410	0.820753
H	0.585525	2.493591	0.219414
H	-2.339689	-1.002859	2.133606
H	2.050757	1.933308	0.312624
O	0.853570	1.531587	-2.871543
H	1.741061	1.500788	-2.488246
O	-2.525579	-2.746758	1.898610
H	-1.757531	-2.891672	1.331439
O	-0.446824	3.021329	-0.921429
H	-0.069648	2.620121	-1.729211
H	-1.296324	2.580971	-0.789830
O	3.128767	1.060928	-1.101447
H	4.083918	1.063180	-1.186041
H	2.869502	0.156833	-0.874240
O	-2.561864	0.948581	-0.532376
H	-1.912698	0.293001	-0.823686
H	-3.341769	0.815051	-1.074305

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	1.386906
B1	O5	1.483320
B1	F2	1.391378
B1	F3	1.418982
O5	H6	1.079114
O5	H7	1.030681
H8	O16	0.960814
H9	O18	0.959320
O10	H14	0.981438
O10	H11	0.968704
O12	H13	1.001900
O12	H15	0.969994
O16	H17	0.967215
O18	H19	0.965702
O20	H22	0.965859
O20	H21	0.977620
O23	H24	0.958892
O23	H25	0.967589
O26	H27	0.967504
O26	H28	0.959046

Total SCF energy

	Value	Units
Total Energy	-934.26695937	Eh
Nuclear Repulsion	951.34434926	Eh
Electronic Energy	-1885.61130863	Eh
One Electron Energy	-3190.36227731	Eh
Two Electron Energy	1304.75096868	Eh
Potential Energy	-1862.87714346	Eh
Kinetic Energy	928.61018409	Eh
Virial Ratio	2.00609166

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.66248	4.70066	0.03818
y	12.75157	-13.44580	-0.69423
z	0.08572	-0.39162	-0.30590
μ [Debye]			1.93074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26695937	Eh
Dispersion correction	-0.01188564	Eh
Final Single Point Energy	-934.17813522	Eh
Nuclear Repulsion	951.34434926	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results