/7H2O/7H2O-BF3/gas CONF46

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF46_orca
O	0.555314	2.102397	0.543275
H	0.933877	1.561998	1.332336
H	1.279160	2.157621	-0.225615
H	0.555236	0.287709	2.796328
O	1.759933	-1.552752	0.635639
H	0.805413	-1.659320	0.459287
O	-1.426260	0.690634	-0.255836
H	-0.261354	1.589469	0.216205
H	2.082055	-2.410064	0.921589
H	-2.230522	1.204292	-0.375227
O	1.380423	0.568220	2.382899
H	1.680703	-0.213298	1.876987
O	-0.381534	-0.388618	-2.727194
H	-0.807335	0.012029	-1.952832
H	-0.761558	-1.267772	-2.781558
O	2.262894	2.125398	-1.230906
H	2.117596	2.709533	-1.978211
H	2.337279	1.181724	-1.589948
O	2.241699	-0.312126	-2.009247
H	1.328970	-0.426621	-2.354237
H	2.281580	-0.840040	-1.199643
B	-1.731285	-0.520763	0.566940
F	-0.853172	-1.540918	0.101879
F	-1.446298	-0.278879	1.911204
F	-3.040634	-0.888151	0.386698

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	H8	1.018340
O1	H3	1.057447
O1	H2	1.028571
H4	O11	0.964647
O5	H6	0.976507
O5	H9	0.959434
O7	H10	0.961736
O7	B22	1.495822
O11	H12	0.978205
O13	H14	0.970289
O13	H15	0.959315
O16	H18	1.012406
O16	H17	0.959578
O19	H21	0.967338
O19	H20	0.982447
B22	F25	1.371808
B22	F24	1.395267
B22	F23	1.424107

Total SCF energy

	Value	Units
Total Energy	-857.98402085	Eh
Nuclear Repulsion	821.39846008	Eh
Electronic Energy	-1679.38248094	Eh
One Electron Energy	-2825.86845669	Eh
Two Electron Energy	1146.48597575	Eh
Potential Energy	-1710.77587522	Eh
Kinetic Energy	852.79185436	Eh
Virial Ratio	2.00608843

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.31441	-16.55888	0.75553
y	6.66897	-6.56124	0.10772
z	-7.45835	6.98130	-0.47705
μ [Debye]			2.28763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98402085	Eh
Dispersion correction	-0.01048821	Eh
Final Single Point Energy	-857.90287057	Eh
Nuclear Repulsion	821.39846008	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF46_orca
O	0.554916	2.101813	0.543364
H	0.935233	1.562068	1.331984
H	1.276705	2.157400	-0.226941
H	0.555078	0.285899	2.794232
O	1.758874	-1.551599	0.635493
H	0.804168	-1.658571	0.459467
O	-1.426758	0.689204	-0.256589
H	-0.261751	1.588910	0.217433
H	2.081985	-2.408535	0.922102
H	-2.230531	1.204584	-0.373443
O	1.380879	0.569429	2.384773
H	1.683629	-0.210890	1.878411
O	-0.381671	-0.389190	-2.728373
H	-0.809471	0.015687	-1.956935
H	-0.762381	-1.268567	-2.778052
O	2.262663	2.125221	-1.230502
H	2.122355	2.710394	-1.978057
H	2.338060	1.181396	-1.589235
O	2.242275	-0.312385	-2.009566
H	1.329541	-0.426995	-2.355086
H	2.281896	-0.840374	-1.199648
B	-1.731617	-0.522089	0.567023
F	-0.854296	-1.542328	0.100879
F	-1.445920	-0.280230	1.910411
F	-3.041680	-0.888559	0.387658

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	H8	1.017961
O1	H3	1.057090
O1	H2	1.028536
H4	O11	0.964362
O5	H6	0.976674
O5	H9	0.959627
O7	H10	0.961937
O7	B22	1.496164
O11	H12	0.978242
O13	H14	0.970595
O13	H15	0.959537
O16	H18	1.012512
O16	H17	0.959663
O19	H21	0.967631
O19	H20	0.982651
B22	F25	1.372129
B22	F24	1.394564
B22	F23	1.424033

Total SCF energy

	Value	Units
Total Energy	-857.98401347	Eh
Nuclear Repulsion	821.30738783	Eh
Electronic Energy	-1679.29140130	Eh
One Electron Energy	-2825.68803267	Eh
Two Electron Energy	1146.39663138	Eh
Potential Energy	-1710.77338990	Eh
Kinetic Energy	852.78937643	Eh
Virial Ratio	2.00609135

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.32225	-16.56083	0.76142
y	6.68173	-6.56801	0.11372
z	-7.45619	6.98195	-0.47424
μ [Debye]			2.29832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98401347	Eh
Dispersion correction	-0.0104859	Eh
Final Single Point Energy	-857.90288258	Eh
Nuclear Repulsion	821.30738783	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF46_orca
O	0.554422	2.101447	0.543014
H	0.932212	1.563676	1.334043
H	1.279003	2.158137	-0.224098
H	0.556145	0.285471	2.793802
O	1.758031	-1.550456	0.634799
H	0.803200	-1.657288	0.458812
O	-1.427916	0.687969	-0.257333
H	-0.260005	1.587705	0.213896
H	2.081330	-2.407070	0.922175
H	-2.231134	1.205219	-0.370189
O	1.381962	0.571052	2.385774
H	1.685419	-0.208847	1.879392
O	-0.382756	-0.389654	-2.730345
H	-0.809624	0.017595	-1.959532
H	-0.762403	-1.269965	-2.773879
O	2.262893	2.124230	-1.230482
H	2.127801	2.712190	-1.976797
H	2.336437	1.180983	-1.591045
O	2.242347	-0.313164	-2.009983
H	1.329594	-0.427362	-2.355700
H	2.281169	-0.840462	-1.199470
B	-1.732119	-0.523736	0.566661
F	-0.855570	-1.544021	0.099478
F	-1.445441	-0.282312	1.909295
F	-3.042814	-0.889651	0.388499

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	H8	1.017615
O1	H3	1.056737
O1	H2	1.028421
H4	O11	0.964374
O5	H6	0.976774
O5	H9	0.959633
O7	H10	0.962000
O7	B22	1.496574
O11	H12	0.978137
O13	H14	0.970681
O13	H15	0.959674
O16	H18	1.012487
O16	H17	0.959652
O19	H21	0.967720
O19	H20	0.982690
B22	F25	1.372427
B22	F24	1.393964
B22	F23	1.423931

Total SCF energy

	Value	Units
Total Energy	-857.98397984	Eh
Nuclear Repulsion	821.19537736	Eh
Electronic Energy	-1679.17935720	Eh
One Electron Energy	-2825.46122623	Eh
Two Electron Energy	1146.28186903	Eh
Potential Energy	-1710.77183865	Eh
Kinetic Energy	852.78785881	Eh
Virial Ratio	2.00609310

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.33236	-16.56244	0.76991
y	6.70056	-6.57753	0.12303
z	-7.44550	6.98229	-0.46321
μ [Debye]			2.30515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98397984	Eh
Dispersion correction	-0.01048366	Eh
Final Single Point Energy	-857.90288404	Eh
Nuclear Repulsion	821.19537736	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF46_orca
O	0.554422	2.101447	0.543014
H	0.932212	1.563676	1.334043
H	1.279003	2.158137	-0.224098
H	0.556145	0.285471	2.793802
O	1.758031	-1.550456	0.634799
H	0.803200	-1.657288	0.458812
O	-1.427916	0.687969	-0.257333
H	-0.260005	1.587705	0.213896
H	2.081330	-2.407070	0.922175
H	-2.231134	1.205219	-0.370189
O	1.381962	0.571052	2.385774
H	1.685419	-0.208847	1.879392
O	-0.382756	-0.389654	-2.730345
H	-0.809624	0.017595	-1.959532
H	-0.762403	-1.269965	-2.773879
O	2.262893	2.124230	-1.230482
H	2.127801	2.712190	-1.976797
H	2.336437	1.180983	-1.591045
O	2.242347	-0.313164	-2.009983
H	1.329594	-0.427362	-2.355700
H	2.281169	-0.840462	-1.199470
B	-1.732119	-0.523736	0.566661
F	-0.855570	-1.544021	0.099478
F	-1.445441	-0.282312	1.909295
F	-3.042814	-0.889651	0.388499

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	H8	1.017615
O1	H3	1.056737
O1	H2	1.028421
H4	O11	0.964374
O5	H6	0.976774
O5	H9	0.959633
O7	H10	0.962000
O7	B22	1.496574
O11	H12	0.978137
O13	H14	0.970681
O13	H15	0.959674
O16	H18	1.012487
O16	H17	0.959652
O19	H21	0.967720
O19	H20	0.982690
B22	F25	1.372427
B22	F24	1.393964
B22	F23	1.423931

Total SCF energy

	Value	Units
Total Energy	-857.98397653	Eh
Nuclear Repulsion	821.19537736	Eh
Electronic Energy	-1679.17935389	Eh
One Electron Energy	-2825.46096866	Eh
Two Electron Energy	1146.28161477	Eh
Potential Energy	-1710.77168063	Eh
Kinetic Energy	852.78770411	Eh
Virial Ratio	2.00609328

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.33236	-16.56245	0.76991
y	6.70056	-6.57761	0.12295
z	-7.44550	6.98214	-0.46336
μ [Debye]			2.30531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98397653	Eh
Dispersion correction	-0.01048366	Eh
Final Single Point Energy	-857.90288072	Eh
Nuclear Repulsion	821.19537736	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/gas CONF46_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496573
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