/7H2O/7H2O-BF3/gas CONF32

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF32_orca
O	0.813044	1.460818	1.272827
H	1.190283	0.677135	1.841934
H	1.416166	1.612140	0.421821
H	1.696371	-1.261197	1.949643
O	-0.205966	2.567157	-2.092697
H	-0.514443	3.469578	-1.996100
O	-1.431788	0.924584	0.166757
H	-0.110761	1.226055	0.920018
H	-0.820282	2.019103	-1.586076
H	-2.203939	1.275772	0.618394
O	1.763449	-0.461190	2.546249
H	1.327625	-0.690244	3.369945
O	1.724293	-0.928127	-1.631669
H	1.996949	-1.310279	-2.468405
H	0.751360	-0.855019	-1.666968
O	2.064008	1.749858	-0.851887
H	1.370245	2.155831	-1.417946
H	2.179287	0.847627	-1.203517
O	1.405615	-2.403762	0.840611
H	1.723507	-2.064383	-0.010113
H	0.442954	-2.376109	0.759472
B	-1.696873	-0.466656	-0.282844
F	-1.249649	-1.381765	0.685351
F	-3.032640	-0.641381	-0.538549
F	-0.927581	-0.663926	-1.459245

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.053976
O1	H2	1.039399
O1	H8	1.016368
H4	O11	1.000225
O5	H9	0.966650
O5	H6	0.958568
O7	H10	0.961003
O7	B22	1.485921
O11	H12	0.959627
O13	H14	0.959431
O13	H15	0.976314
O16	H18	0.975169
O16	H17	0.983130
O19	H20	0.969518
O19	H21	0.966470
B22	F23	1.405288
B22	F25	1.419382
B22	F24	1.371199

Total SCF energy

	Value	Units
Total Energy	-857.98242988	Eh
Nuclear Repulsion	820.58807918	Eh
Electronic Energy	-1678.57050905	Eh
One Electron Energy	-2824.49388803	Eh
Two Electron Energy	1145.92337898	Eh
Potential Energy	-1710.77872024	Eh
Kinetic Energy	852.79629037	Eh
Virial Ratio	2.00608133

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.43425	-15.96203	0.47222
y	7.55864	-6.50367	1.05497
z	2.21847	-2.10333	0.11514
μ [Debye]			2.95243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98242988	Eh
Dispersion correction	-0.01039674	Eh
Final Single Point Energy	-857.9014541	Eh
Nuclear Repulsion	820.58807918	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF32_orca
O	0.813146	1.460956	1.272944
H	1.189779	0.676624	1.841605
H	1.415996	1.612549	0.421851
H	1.695680	-1.261826	1.950098
O	-0.205686	2.566928	-2.093581
H	-0.514431	3.469150	-1.996999
O	-1.432066	0.924439	0.167794
H	-0.111135	1.227379	0.920459
H	-0.819577	2.018838	-1.586556
H	-2.204270	1.275268	0.619396
O	1.763426	-0.461346	2.546014
H	1.327994	-0.689769	3.370141
O	1.724191	-0.928812	-1.631304
H	1.996690	-1.310604	-2.468248
H	0.751380	-0.854058	-1.667099
O	2.064258	1.749514	-0.851840
H	1.370093	2.156199	-1.416877
H	2.178606	0.847442	-1.204088
O	1.405856	-2.403808	0.840382
H	1.723983	-2.064573	-0.010354
H	0.443183	-2.376178	0.758979
B	-1.696797	-0.466486	-0.282712
F	-1.249237	-1.382070	0.684886
F	-3.032488	-0.641523	-0.538622
F	-0.927343	-0.662612	-1.459265

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.053930
O1	H2	1.039425
O1	H8	1.016415
H4	O11	1.000237
O5	H9	0.966612
O5	H6	0.958465
O7	H10	0.960898
O7	B22	1.485837
O11	H12	0.959668
O13	H14	0.959425
O13	H15	0.976335
O16	H18	0.975135
O16	H17	0.983120
O19	H20	0.969555
O19	H21	0.966504
B22	F23	1.405294
B22	F25	1.419437
B22	F24	1.371203

Total SCF energy

	Value	Units
Total Energy	-857.98242291	Eh
Nuclear Repulsion	820.59186721	Eh
Electronic Energy	-1678.57429012	Eh
One Electron Energy	-2824.50089474	Eh
Two Electron Energy	1145.92660462	Eh
Potential Energy	-1710.77888793	Eh
Kinetic Energy	852.79646502	Eh
Virial Ratio	2.00608112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.43108	-15.96103	0.47005
y	7.55833	-6.50128	1.05704
z	2.21935	-2.10379	0.11556
μ [Debye]			2.95510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98242291	Eh
Dispersion correction	-0.0103966	Eh
Final Single Point Energy	-857.90144983	Eh
Nuclear Repulsion	820.59186721	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF32_orca
O	0.813015	1.461044	1.273098
H	1.190220	0.677159	1.842069
H	1.415850	1.612647	0.422032
H	1.696313	-1.261470	1.949583
O	-0.205589	2.566848	-2.093754
H	-0.514354	3.469061	-1.997228
O	-1.432149	0.924577	0.168125
H	-0.111015	1.226556	0.920596
H	-0.819928	2.018713	-1.587348
H	-2.204330	1.275359	0.619785
O	1.763144	-0.461352	2.546131
H	1.327103	-0.690509	3.369730
O	1.724154	-0.928200	-1.631523
H	1.996684	-1.310659	-2.468151
H	0.751191	-0.855139	-1.666704
O	2.064123	1.749710	-0.851741
H	1.370077	2.155689	-1.417404
H	2.179216	0.847538	-1.203502
O	1.406016	-2.403696	0.840184
H	1.723959	-2.064457	-0.010632
H	0.443324	-2.376100	0.758954
B	-1.696804	-0.466281	-0.282558
F	-1.249163	-1.381944	0.684927
F	-3.032485	-0.641359	-0.538478
F	-0.927344	-0.662119	-1.459183

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.053901
O1	H2	1.039465
O1	H8	1.016402
H4	O11	1.000262
O5	H9	0.966598
O5	H6	0.958458
O7	H10	0.960889
O7	B22	1.485814
O11	H12	0.959667
O13	H14	0.959424
O13	H15	0.976336
O16	H18	0.975139
O16	H17	0.983104
O19	H20	0.969566
O19	H21	0.966507
B22	F23	1.405293
B22	F25	1.419460
B22	F24	1.371201

Total SCF energy

	Value	Units
Total Energy	-857.98242564	Eh
Nuclear Repulsion	820.59737089	Eh
Electronic Energy	-1678.57979653	Eh
One Electron Energy	-2824.51284934	Eh
Two Electron Energy	1145.93305281	Eh
Potential Energy	-1710.77905259	Eh
Kinetic Energy	852.79662695	Eh
Virial Ratio	2.00608093

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.43157	-15.96085	0.47072
y	7.55394	-6.50022	1.05372
z	2.21810	-2.10301	0.11508
μ [Debye]			2.94798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98242564	Eh
Dispersion correction	-0.01039656	Eh
Final Single Point Energy	-857.90145432	Eh
Nuclear Repulsion	820.59737089	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF32_orca
O	0.813015	1.461044	1.273098
H	1.190220	0.677159	1.842069
H	1.415850	1.612647	0.422032
H	1.696313	-1.261470	1.949583
O	-0.205589	2.566848	-2.093754
H	-0.514354	3.469061	-1.997228
O	-1.432149	0.924577	0.168125
H	-0.111015	1.226556	0.920596
H	-0.819928	2.018713	-1.587348
H	-2.204330	1.275359	0.619785
O	1.763144	-0.461352	2.546131
H	1.327103	-0.690509	3.369730
O	1.724154	-0.928200	-1.631523
H	1.996684	-1.310659	-2.468151
H	0.751191	-0.855139	-1.666704
O	2.064123	1.749710	-0.851741
H	1.370077	2.155689	-1.417404
H	2.179216	0.847538	-1.203502
O	1.406016	-2.403696	0.840184
H	1.723959	-2.064457	-0.010632
H	0.443324	-2.376100	0.758954
B	-1.696804	-0.466281	-0.282558
F	-1.249163	-1.381944	0.684927
F	-3.032485	-0.641359	-0.538478
F	-0.927344	-0.662119	-1.459183

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.053901
O1	H2	1.039465
O1	H8	1.016402
H4	O11	1.000262
O5	H9	0.966598
O5	H6	0.958458
O7	H10	0.960889
O7	B22	1.485814
O11	H12	0.959667
O13	H14	0.959424
O13	H15	0.976336
O16	H18	0.975139
O16	H17	0.983104
O19	H20	0.969566
O19	H21	0.966507
B22	F23	1.405293
B22	F25	1.419460
B22	F24	1.371201

Total SCF energy

	Value	Units
Total Energy	-857.98242136	Eh
Nuclear Repulsion	820.59737089	Eh
Electronic Energy	-1678.57979225	Eh
One Electron Energy	-2824.51280837	Eh
Two Electron Energy	1145.93301612	Eh
Potential Energy	-1710.77892544	Eh
Kinetic Energy	852.79650407	Eh
Virial Ratio	2.00608107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.43157	-15.96089	0.47067
y	7.55394	-6.49995	1.05398
z	2.21810	-2.10302	0.11507
μ [Debye]			2.94855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98242136	Eh
Dispersion correction	-0.01039656	Eh
Final Single Point Energy	-857.90145004	Eh
Nuclear Repulsion	820.59737089	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/gas CONF32_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496555
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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