/9H2O/7H2O-OH-H3O-BF3/gas CONF76

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF76_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497752
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF76_orca
B	1.162922	-1.287845	1.094150
F	2.435416	-1.800158	0.957088
F	0.612036	-1.038436	-0.202739
F	0.324624	-2.180372	1.756383
O	1.186429	0.021721	1.783283
H	1.502216	-0.082683	2.685883
H	-0.353249	0.861632	1.776042
H	-1.010579	-1.741546	-0.460818
O	-1.251228	1.239401	1.650511
H	-1.334952	1.732619	0.418239
O	0.538148	0.116798	-3.060234
H	0.863263	0.966256	-2.725435
H	-1.869490	0.479852	1.811274
H	0.860863	-0.523750	-2.419466
O	-1.954112	-1.906596	-0.629078
H	-2.029799	-2.836891	-0.852678
O	1.130417	2.449256	-1.469289
H	1.398903	3.323485	-1.760505
H	1.814418	2.140559	-0.805213
O	2.818317	1.603843	0.311275
H	2.265620	1.076623	0.929046
H	3.477071	0.983346	-0.010819
O	-2.063227	0.411198	-2.280958
H	-1.205954	0.249438	-2.735844
H	-2.271621	-0.425724	-1.835425
O	-1.352460	2.143245	-0.599693
H	-0.420536	2.348167	-0.886894
H	-1.721215	1.448085	-1.274979
O	-2.642502	-1.015783	1.957942
H	-2.027619	-1.557085	2.461560
H	-2.602480	-1.389283	1.061046

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	O5	1.480007
B1	F4	1.392085
B1	F2	1.378583
B1	F3	1.430944
O5	H6	0.961930
H7	O9	0.982260
H8	O15	0.972526
O9	H10	1.329950
O9	H13	0.992475
H10	O26	1.097773
O11	H12	0.969211
O11	H14	0.961785
O15	H16	0.959778
O17	H19	1.002072
O17	H18	0.959775
O20	H22	0.960582
O20	H21	0.982383
O23	H24	0.983872
O23	H25	0.970755
O26	H28	1.036937
O26	H27	0.996474
O29	H31	0.972382
O29	H30	0.961624

Total SCF energy

	Value	Units
Total Energy	-1010.56244496	Eh
Nuclear Repulsion	1107.60069556	Eh
Electronic Energy	-2118.16314052	Eh
One Electron Energy	-3607.48724565	Eh
Two Electron Energy	1489.32410513	Eh
Potential Energy	-2014.98130692	Eh
Kinetic Energy	1004.41886196	Eh
Virial Ratio	2.00611655

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.28317	9.87886	0.59569
y	13.55658	-13.26781	0.28877
z	-8.55257	8.32804	-0.22453
μ [Debye]			1.77680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56244496	Eh
Dispersion correction	-0.01378663	Eh
Final Single Point Energy	-1010.46410115	Eh
Nuclear Repulsion	1107.60069556	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF76_orca
B	1.163353	-1.288675	1.094539
F	2.436180	-1.799943	0.955889
F	0.610691	-1.039606	-0.201385
F	0.327101	-2.182552	1.757278
O	1.185860	0.020361	1.784231
H	1.502169	-0.084156	2.686529
H	-0.353817	0.860538	1.773771
H	-1.011674	-1.740570	-0.460954
O	-1.251347	1.239801	1.649424
H	-1.335439	1.738409	0.419147
O	0.538431	0.116971	-3.059516
H	0.864776	0.965693	-2.724847
H	-1.870499	0.480405	1.805763
H	0.861132	-0.524098	-2.419725
O	-1.954987	-1.906346	-0.629584
H	-2.030131	-2.836789	-0.851595
O	1.130871	2.449469	-1.469655
H	1.397849	3.323669	-1.762470
H	1.813109	2.145283	-0.801950
O	2.817294	1.602890	0.311252
H	2.265405	1.074743	0.928809
H	3.476051	0.983007	-0.011525
O	-2.063204	0.411629	-2.281532
H	-1.205143	0.249756	-2.734807
H	-2.271583	-0.424782	-1.835476
O	-1.352562	2.143696	-0.600801
H	-0.420518	2.347981	-0.888096
H	-1.720755	1.445316	-1.272965
O	-2.641056	-1.015730	1.958869
H	-2.027150	-1.557666	2.462769
H	-2.600770	-1.389333	1.062254

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	O5	1.479783
B1	F4	1.391961
B1	F2	1.378661
B1	F3	1.430696
O5	H6	0.961830
H7	O9	0.982274
H8	O15	0.972500
O9	H10	1.330136
O9	H13	0.992206
H10	O26	1.097654
O11	H12	0.968934
O11	H14	0.961477
O15	H16	0.959510
O17	H19	1.001902
O17	H18	0.959814
O20	H22	0.960417
O20	H21	0.982292
O23	H24	0.983834
O23	H25	0.970552
O26	H28	1.036873
O26	H27	0.996482
O29	H31	0.972173
O29	H30	0.961504

Total SCF energy

	Value	Units
Total Energy	-1010.56242197	Eh
Nuclear Repulsion	1107.57967346	Eh
Electronic Energy	-2118.14209543	Eh
One Electron Energy	-3607.44091782	Eh
Two Electron Energy	1489.29882239	Eh
Potential Energy	-2014.98718757	Eh
Kinetic Energy	1004.42476560	Eh
Virial Ratio	2.00611062

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.28881	9.88356	0.59475
y	13.56823	-13.27428	0.29395
z	-8.55460	8.32954	-0.22506
μ [Debye]			1.78069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56242197	Eh
Dispersion correction	-0.01378612	Eh
Final Single Point Energy	-1010.46409904	Eh
Nuclear Repulsion	1107.57967346	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF76_orca
B	1.163590	-1.289279	1.094785
F	2.436713	-1.799746	0.955270
F	0.610060	-1.040313	-0.200675
F	0.328465	-2.183847	1.757916
O	1.185604	0.019563	1.784605
H	1.501975	-0.084973	2.686853
H	-0.353456	0.861037	1.774030
H	-1.011700	-1.740483	-0.461214
O	-1.250916	1.240192	1.648968
H	-1.335237	1.733600	0.416616
O	0.538351	0.117183	-3.058842
H	0.865128	0.965634	-2.724074
H	-1.869904	0.481320	1.808001
H	0.861441	-0.524303	-2.419766
O	-1.955072	-1.906140	-0.629593
H	-2.030471	-2.836578	-0.851305
O	1.130163	2.450574	-1.469302
H	1.398643	3.324369	-1.761962
H	1.813111	2.143547	-0.803712
O	2.816303	1.603171	0.311493
H	2.264784	1.074604	0.928969
H	3.475494	0.983698	-0.011114
O	-2.063318	0.411693	-2.281649
H	-1.205080	0.249678	-2.734600
H	-2.271404	-0.424281	-1.834722
O	-1.353006	2.143856	-0.601148
H	-0.421066	2.349166	-0.888041
H	-1.721480	1.448457	-1.276287
O	-2.640635	-1.015273	1.958592
H	-2.027243	-1.557150	2.463171
H	-2.600197	-1.389603	1.062369

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	O5	1.479663
B1	F4	1.391915
B1	F2	1.378725
B1	F3	1.430593
O5	H6	0.961806
H7	O9	0.982259
H8	O15	0.972494
O9	H10	1.330133
O9	H13	0.992131
H10	O26	1.097483
O11	H12	0.968877
O11	H14	0.961410
O15	H16	0.959456
O17	H19	1.001845
O17	H18	0.959817
O20	H22	0.960393
O20	H21	0.982259
O23	H24	0.983863
O23	H25	0.970513
O26	H28	1.036902
O26	H27	0.996480
O29	H31	0.972098
O29	H30	0.961499

Total SCF energy

	Value	Units
Total Energy	-1010.56241570	Eh
Nuclear Repulsion	1107.56851994	Eh
Electronic Energy	-2118.13093563	Eh
One Electron Energy	-3607.41875802	Eh
Two Electron Energy	1489.28782238	Eh
Potential Energy	-2014.98823011	Eh
Kinetic Energy	1004.42581441	Eh
Virial Ratio	2.00610956

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.28976	9.88631	0.59655
y	13.57112	-13.27844	0.29269
z	-8.55808	8.33085	-0.22723
μ [Debye]			1.78502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5624157	Eh
Dispersion correction	-0.0137857	Eh
Final Single Point Energy	-1010.46410719	Eh
Nuclear Repulsion	1107.56851994	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF76_orca
B	1.163837	-1.289979	1.095049
F	2.437267	-1.799804	0.955246
F	0.610175	-1.041071	-0.200424
F	0.329126	-2.184534	1.758736
O	1.185898	0.019015	1.784469
H	1.501700	-0.085385	2.686989
H	-0.352631	0.861366	1.774045
H	-1.011067	-1.740793	-0.461047
O	-1.250220	1.240108	1.648735
H	-1.335268	1.735681	0.416899
O	0.538513	0.116735	-3.058468
H	0.864013	0.965789	-2.723561
H	-1.868837	0.481149	1.809481
H	0.861675	-0.524516	-2.418943
O	-1.954668	-1.905503	-0.629348
H	-2.030976	-2.835843	-0.851877
O	1.129786	2.451172	-1.469356
H	1.399023	3.324878	-1.761506
H	1.812997	2.142332	-0.804777
O	2.815894	1.603301	0.311616
H	2.263894	1.075493	0.929336
H	3.474747	0.983200	-0.010767
O	-2.063069	0.411780	-2.281990
H	-1.205135	0.249764	-2.735645
H	-2.271956	-0.424913	-1.836470
O	-1.353436	2.144281	-0.601532
H	-0.421648	2.349850	-0.888770
H	-1.721670	1.447611	-1.275636
O	-2.640957	-1.015439	1.958279
H	-2.026810	-1.556527	2.462909
H	-2.600564	-1.389826	1.061959

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	O5	1.479612
B1	F4	1.391924
B1	F2	1.378800
B1	F3	1.430646
O5	H6	0.961859
H7	O9	0.982250
H8	O15	0.972542
O9	H10	1.330506
O9	H13	0.992242
H10	O26	1.097491
O11	H12	0.969023
O11	H14	0.961576
O15	H16	0.959622
O17	H19	1.001911
O17	H18	0.959793
O20	H22	0.960491
O20	H21	0.982275
O23	H24	0.983922
O23	H25	0.970658
O26	H28	1.036996
O26	H27	0.996490
O29	H31	0.972207
O29	H30	0.961563

Total SCF energy

	Value	Units
Total Energy	-1010.56241711	Eh
Nuclear Repulsion	1107.52062985	Eh
Electronic Energy	-2118.08304696	Eh
One Electron Energy	-3607.32688342	Eh
Two Electron Energy	1489.24383646	Eh
Potential Energy	-2014.98520884	Eh
Kinetic Energy	1004.42279172	Eh
Virial Ratio	2.00611259

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.29469	9.88877	0.59409
y	13.57596	-13.28249	0.29347
z	-8.56044	8.33238	-0.22806
μ [Debye]			1.78122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56241711	Eh
Dispersion correction	-0.01378433	Eh
Final Single Point Energy	-1010.46410917	Eh
Nuclear Repulsion	1107.52062985	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF76_orca
B	1.163837	-1.289979	1.095049
F	2.437267	-1.799804	0.955246
F	0.610175	-1.041071	-0.200424
F	0.329126	-2.184534	1.758736
O	1.185898	0.019015	1.784469
H	1.501700	-0.085385	2.686989
H	-0.352631	0.861366	1.774045
H	-1.011067	-1.740793	-0.461047
O	-1.250220	1.240108	1.648735
H	-1.335268	1.735681	0.416899
O	0.538513	0.116735	-3.058468
H	0.864013	0.965789	-2.723561
H	-1.868837	0.481149	1.809481
H	0.861675	-0.524516	-2.418943
O	-1.954668	-1.905503	-0.629348
H	-2.030976	-2.835843	-0.851877
O	1.129786	2.451172	-1.469356
H	1.399023	3.324878	-1.761506
H	1.812997	2.142332	-0.804777
O	2.815894	1.603301	0.311616
H	2.263894	1.075493	0.929336
H	3.474747	0.983200	-0.010767
O	-2.063069	0.411780	-2.281990
H	-1.205135	0.249764	-2.735645
H	-2.271956	-0.424913	-1.836470
O	-1.353436	2.144281	-0.601532
H	-0.421648	2.349850	-0.888770
H	-1.721670	1.447611	-1.275636
O	-2.640957	-1.015439	1.958279
H	-2.026810	-1.556527	2.462909
H	-2.600564	-1.389826	1.061959

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	O5	1.479612
B1	F4	1.391924
B1	F2	1.378800
B1	F3	1.430646
O5	H6	0.961859
H7	O9	0.982250
H8	O15	0.972542
O9	H10	1.330506
O9	H13	0.992242
H10	O26	1.097491
O11	H12	0.969023
O11	H14	0.961576
O15	H16	0.959622
O17	H19	1.001911
O17	H18	0.959793
O20	H22	0.960491
O20	H21	0.982275
O23	H24	0.983922
O23	H25	0.970658
O26	H28	1.036996
O26	H27	0.996490
O29	H31	0.972207
O29	H30	0.961563

Total SCF energy

	Value	Units
Total Energy	-1010.56241082	Eh
Nuclear Repulsion	1107.52062985	Eh
Electronic Energy	-2118.08304066	Eh
One Electron Energy	-3607.32642817	Eh
Two Electron Energy	1489.24338751	Eh
Potential Energy	-2014.98479201	Eh
Kinetic Energy	1004.42238119	Eh
Virial Ratio	2.00611300

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.29469	9.88876	0.59407
y	13.57596	-13.28247	0.29349
z	-8.56044	8.33235	-0.22809
μ [Debye]			1.78122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56241082	Eh
Dispersion correction	-0.01378433	Eh
Final Single Point Energy	-1010.46410287	Eh
Nuclear Repulsion	1107.52062985	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