/8H2O/8h2O-BF3/gas CONF36

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF36_orca
B	0.340829	-1.538438	-0.508699
F	-0.241252	-0.608063	-1.387050
F	0.105627	-2.816229	-0.925995
F	1.724704	-1.263046	-0.427921
O	-0.211078	-1.369384	0.875590
H	-1.196275	-1.615750	0.971178
H	-0.053867	-0.445316	1.362185
H	2.807458	1.596956	0.997383
H	1.204375	2.099607	-1.404455
O	0.049398	0.807626	2.004486
H	-0.485024	1.460500	1.512184
O	-1.407110	2.381303	0.263308
H	-0.761143	2.449401	-0.486995
H	0.968472	1.156659	2.056637
H	-1.706400	3.271940	0.456613
O	2.605436	1.668675	1.945961
H	3.170743	1.029289	2.383557
O	0.327299	2.354136	-1.741408
H	0.039114	1.572285	-2.221451
O	-2.720713	-1.759418	1.017632
H	-3.030885	-1.001492	0.463832
H	-3.026473	-2.560366	0.585804
O	2.715360	1.166046	-0.795350
H	2.382185	0.248151	-0.735877
H	3.474180	1.145341	-1.382219
O	-3.154074	0.312956	-0.621583
H	-2.578254	0.023158	-1.334251
H	-2.690991	1.082404	-0.246070

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	1.413321
B1	F3	1.364627
B1	O5	1.499812
B1	F2	1.405673
O5	H6	1.020023
O5	H7	1.056121
H8	O16	0.972500
H9	O18	0.973440
O10	H14	0.984500
O10	H11	0.976838
O12	H15	0.959258
O12	H13	0.992404
O16	H17	0.959102
O18	H19	0.961656
O20	H22	0.959939
O20	H21	0.988612
O23	H25	0.959506
O23	H24	0.978302
O26	H27	0.960962
O26	H28	0.973399

Total SCF energy

	Value	Units
Total Energy	-934.26946029	Eh
Nuclear Repulsion	951.63649572	Eh
Electronic Energy	-1885.90595601	Eh
One Electron Energy	-3191.34338893	Eh
Two Electron Energy	1305.43743292	Eh
Potential Energy	-1862.90310095	Eh
Kinetic Energy	928.63364066	Eh
Virial Ratio	2.00606894

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.34751	4.15703	0.80951
y	16.66774	-15.44497	1.22277
z	6.16626	-6.60248	-0.43622
μ [Debye]			3.88884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26946029	Eh
Dispersion correction	-0.01172734	Eh
Final Single Point Energy	-934.18208844	Eh
Nuclear Repulsion	951.63649572	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF36_orca
B	0.340542	-1.538651	-0.509762
F	-0.241526	-0.607501	-1.387554
F	0.104579	-2.816221	-0.926856
F	1.724589	-1.264047	-0.429813
O	-0.211257	-1.369355	0.874426
H	-1.196640	-1.615250	0.970022
H	-0.053003	-0.445728	1.362113
H	2.808948	1.595977	0.997362
H	1.204459	2.102587	-1.404470
O	0.050111	0.807335	2.004101
H	-0.485206	1.460413	1.513119
O	-1.407310	2.381219	0.263227
H	-0.760997	2.449576	-0.486798
H	0.968842	1.157101	2.056019
H	-1.706944	3.271780	0.456250
O	2.606116	1.670082	1.945587
H	3.172074	1.032603	2.385267
O	0.326498	2.353638	-1.741143
H	0.040069	1.569147	-2.217470
O	-2.720878	-1.758249	1.017027
H	-3.031161	-1.002603	0.460304
H	-3.027436	-2.560698	0.589095
O	2.714771	1.165434	-0.795140
H	2.384533	0.246536	-0.733650
H	3.473405	1.145661	-1.382246
O	-3.155451	0.314038	-0.621999
H	-2.579921	0.022528	-1.334537
H	-2.690171	1.081581	-0.245457

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	1.413289
B1	F3	1.364489
B1	O5	1.499707
B1	F2	1.405832
O5	H6	1.020090
O5	H7	1.056395
H8	O16	0.972503
H9	O18	0.973237
O10	H14	0.984428
O10	H11	0.976800
O12	H15	0.959238
O12	H13	0.992437
O16	H17	0.959170
O18	H19	0.961434
O20	H22	0.959702
O20	H21	0.988543
O23	H25	0.959484
O23	H24	0.978372
O26	H27	0.961209
O26	H28	0.973340

Total SCF energy

	Value	Units
Total Energy	-934.26946394	Eh
Nuclear Repulsion	951.61938182	Eh
Electronic Energy	-1885.88884576	Eh
One Electron Energy	-3191.31010673	Eh
Two Electron Energy	1305.42126097	Eh
Potential Energy	-1862.90375696	Eh
Kinetic Energy	928.63429302	Eh
Virial Ratio	2.00606823

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.33944	4.15392	0.81448
y	16.66561	-15.44758	1.21803
z	6.18235	-6.60959	-0.42723
μ [Debye]			3.87948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26946394	Eh
Dispersion correction	-0.01172643	Eh
Final Single Point Energy	-934.18208686	Eh
Nuclear Repulsion	951.61938182	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF36_orca
B	0.340155	-1.538931	-0.511307
F	-0.242532	-0.607504	-1.388763
F	0.103681	-2.816409	-0.927853
F	1.724327	-1.264674	-0.432685
O	-0.211095	-1.369043	0.872883
H	-1.196594	-1.614671	0.968842
H	-0.051934	-0.445477	1.360910
H	2.810539	1.596685	0.997887
H	1.204360	2.104587	-1.402473
O	0.051233	0.806734	2.003962
H	-0.484423	1.460102	1.513842
O	-1.407766	2.380567	0.263535
H	-0.761830	2.449130	-0.486928
H	0.969688	1.156953	2.056045
H	-1.708500	3.270947	0.455650
O	2.607019	1.672149	1.945884
H	3.174425	1.037042	2.387209
O	0.326066	2.352521	-1.740029
H	0.041217	1.564740	-2.211756
O	-2.720382	-1.757529	1.016712
H	-3.031408	-1.001531	0.460885
H	-3.029262	-2.559894	0.590650
O	2.716678	1.164556	-0.793217
H	2.382966	0.246667	-0.734255
H	3.473722	1.143889	-1.382289
O	-3.156095	0.313470	-0.622682
H	-2.581931	0.022516	-1.336727
H	-2.690701	1.081347	-0.246901

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	1.413269
B1	F3	1.364324
B1	O5	1.499573
B1	F2	1.406062
O5	H6	1.020171
O5	H7	1.056635
H8	O16	0.972529
H9	O18	0.973045
O10	H14	0.984340
O10	H11	0.976747
O12	H15	0.959232
O12	H13	0.992537
O16	H17	0.959207
O18	H19	0.961387
O20	H22	0.959544
O20	H21	0.988541
O23	H25	0.959452
O23	H24	0.978448
O26	H27	0.961342
O26	H28	0.973364

Total SCF energy

	Value	Units
Total Energy	-934.26947747	Eh
Nuclear Repulsion	951.59451119	Eh
Electronic Energy	-1885.86398865	Eh
One Electron Energy	-3191.25958685	Eh
Two Electron Energy	1305.39559819	Eh
Potential Energy	-1862.90369803	Eh
Kinetic Energy	928.63422057	Eh
Virial Ratio	2.00606833

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.33775	4.14700	0.80925
y	16.66982	-15.45068	1.21914
z	6.19859	-6.62184	-0.42325
μ [Debye]			3.87183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26947747	Eh
Dispersion correction	-0.01172612	Eh
Final Single Point Energy	-934.18209167	Eh
Nuclear Repulsion	951.59451119	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF36_orca
B	0.340155	-1.538931	-0.511307
F	-0.242532	-0.607504	-1.388763
F	0.103681	-2.816409	-0.927853
F	1.724327	-1.264674	-0.432685
O	-0.211095	-1.369043	0.872883
H	-1.196594	-1.614671	0.968842
H	-0.051934	-0.445477	1.360910
H	2.810539	1.596685	0.997887
H	1.204360	2.104587	-1.402473
O	0.051233	0.806734	2.003962
H	-0.484423	1.460102	1.513842
O	-1.407766	2.380567	0.263535
H	-0.761830	2.449130	-0.486928
H	0.969688	1.156953	2.056045
H	-1.708500	3.270947	0.455650
O	2.607019	1.672149	1.945884
H	3.174425	1.037042	2.387209
O	0.326066	2.352521	-1.740029
H	0.041217	1.564740	-2.211756
O	-2.720382	-1.757529	1.016712
H	-3.031408	-1.001531	0.460885
H	-3.029262	-2.559894	0.590650
O	2.716678	1.164556	-0.793217
H	2.382966	0.246667	-0.734255
H	3.473722	1.143889	-1.382289
O	-3.156095	0.313470	-0.622682
H	-2.581931	0.022516	-1.336727
H	-2.690701	1.081347	-0.246901

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	1.413269
B1	F3	1.364324
B1	O5	1.499573
B1	F2	1.406062
O5	H6	1.020171
O5	H7	1.056635
H8	O16	0.972529
H9	O18	0.973045
O10	H14	0.984340
O10	H11	0.976747
O12	H15	0.959232
O12	H13	0.992537
O16	H17	0.959207
O18	H19	0.961387
O20	H22	0.959544
O20	H21	0.988541
O23	H25	0.959452
O23	H24	0.978448
O26	H27	0.961342
O26	H28	0.973364

Total SCF energy

	Value	Units
Total Energy	-934.26947924	Eh
Nuclear Repulsion	951.59451119	Eh
Electronic Energy	-1885.86399043	Eh
One Electron Energy	-3191.25964134	Eh
Two Electron Energy	1305.39565091	Eh
Potential Energy	-1862.90381620	Eh
Kinetic Energy	928.63433696	Eh
Virial Ratio	2.00606820

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.33775	4.14701	0.80926
y	16.66982	-15.45072	1.21909
z	6.19859	-6.62185	-0.42326
μ [Debye]			3.87176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26947924	Eh
Dispersion correction	-0.01172612	Eh
Final Single Point Energy	-934.18209345	Eh
Nuclear Repulsion	951.59451119	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/gas CONF36_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495779
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 )

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