/7H2O/7H2O-BF3/gas CONF37

Title:	/7H2O/7H2O-BF3/gas CONF37_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496563
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF37_orca
O	0.178494	1.952521	1.535352
H	0.894158	1.414665	2.050675
H	0.491602	2.070366	0.571582
H	2.746274	0.952285	2.936605
O	2.189900	-0.221400	-1.576795
H	1.459733	-0.706883	-2.045966
O	-1.830205	0.557708	1.200285
H	-0.703033	1.386860	1.469065
H	2.931130	-0.182763	-2.185011
H	-2.712175	0.903952	1.349987
O	1.908667	0.557401	2.689416
H	2.101141	-0.222302	2.096463
O	2.194322	-1.406335	0.992451
H	1.282510	-1.718316	0.961289
H	2.342197	-1.030360	0.107280
O	0.797111	2.067056	-0.940109
H	1.391104	1.323079	-1.173024
H	-0.051105	1.827583	-1.330698
O	0.109170	-1.362705	-2.728597
H	-0.045869	-2.255329	-2.409465
H	-0.610681	-0.843374	-2.335347
B	-1.788383	-0.455096	0.140144
F	-0.665940	-1.263250	0.364697
F	-2.950058	-1.185723	0.096329
F	-1.595144	0.186696	-1.131597

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	1.020185
O1	H8	1.049503
O1	H2	1.032967
H4	O11	0.958447
O5	H9	0.959605
O5	H6	0.994464
O7	H10	0.959253
O7	B22	1.466772
O11	H12	0.998287
O13	H14	0.964212
O13	H15	0.973012
O16	H17	0.980091
O16	H18	0.964042
O19	H20	0.960552
O19	H21	0.970843
B22	F25	1.437555
B22	F24	1.373035
B22	F23	1.401219

Total SCF energy

	Value	Units
Total Energy	-857.98324917	Eh
Nuclear Repulsion	818.60559560	Eh
Electronic Energy	-1676.58884477	Eh
One Electron Energy	-2820.76005471	Eh
Two Electron Energy	1144.17120994	Eh
Potential Energy	-1710.77948320	Eh
Kinetic Energy	852.79623404	Eh
Virial Ratio	2.00608236

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.96648	-16.25070	1.71578
y	5.74367	-5.12465	0.61903
z	0.21242	-0.62073	-0.40831
μ [Debye]			4.75107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98324917	Eh
Dispersion correction	-0.0101795	Eh
Final Single Point Energy	-857.90326971	Eh
Nuclear Repulsion	818.6055956	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF37_orca
O	0.178564	1.952353	1.535234
H	0.893519	1.413924	2.050759
H	0.491909	2.070095	0.571458
H	2.747262	0.952010	2.935949
O	2.190122	-0.221156	-1.576631
H	1.459419	-0.706366	-2.045375
O	-1.830430	0.557877	1.199809
H	-0.703437	1.387583	1.468561
H	2.930905	-0.182639	-2.185445
H	-2.712340	0.904125	1.349683
O	1.909323	0.557283	2.689111
H	2.101365	-0.222822	2.096519
O	2.194542	-1.406590	0.991831
H	1.282604	-1.717564	0.960962
H	2.341800	-1.029521	0.107149
O	0.797237	2.067083	-0.939821
H	1.391286	1.323105	-1.172436
H	-0.051056	1.827187	-1.330052
O	0.109688	-1.362922	-2.728280
H	-0.045130	-2.255432	-2.408798
H	-0.609701	-0.843348	-2.334564
B	-1.789006	-0.455155	0.139997
F	-0.666874	-1.263438	0.364928
F	-2.950892	-1.185405	0.096591
F	-1.595747	0.186068	-1.132128

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	1.020251
O1	H8	1.049446
O1	H2	1.032876
H4	O11	0.958582
O5	H9	0.959634
O5	H6	0.994523
O7	H10	0.959226
O7	B22	1.466680
O11	H12	0.998303
O13	H14	0.963996
O13	H15	0.972897
O16	H17	0.980055
O16	H18	0.964070
O19	H20	0.960527
O19	H21	0.970819
B22	F25	1.437643
B22	F24	1.373000
B22	F23	1.401105

Total SCF energy

	Value	Units
Total Energy	-857.98325999	Eh
Nuclear Repulsion	818.58606645	Eh
Electronic Energy	-1676.56932644	Eh
One Electron Energy	-2820.71605160	Eh
Two Electron Energy	1144.14672516	Eh
Potential Energy	-1710.78040026	Eh
Kinetic Energy	852.79714026	Eh
Virial Ratio	2.00608131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.97175	-16.25644	1.71531
y	5.74571	-5.12483	0.62088
z	0.21410	-0.62110	-0.40700
μ [Debye]			4.75082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98325999	Eh
Dispersion correction	-0.01017993	Eh
Final Single Point Energy	-857.90328094	Eh
Nuclear Repulsion	818.58606645	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF37_orca
O	0.178488	1.952236	1.535358
H	0.894240	1.414527	2.050288
H	0.491162	2.070450	0.571313
H	2.747669	0.951718	2.936553
O	2.190057	-0.220772	-1.576267
H	1.459538	-0.706259	-2.045111
O	-1.830689	0.557976	1.199472
H	-0.702988	1.386734	1.469086
H	2.930991	-0.182375	-2.184937
H	-2.712487	0.904484	1.349362
O	1.909741	0.557246	2.689006
H	2.102149	-0.222189	2.095716
O	2.194282	-1.406434	0.991411
H	1.282627	-1.717889	0.960336
H	2.341826	-1.030378	0.106391
O	0.796960	2.066965	-0.939415
H	1.391265	1.323253	-1.172188
H	-0.051148	1.827118	-1.330150
O	0.110156	-1.362988	-2.727426
H	-0.044510	-2.255657	-2.408356
H	-0.609636	-0.843737	-2.334019
B	-1.789536	-0.455122	0.139818
F	-0.667654	-1.263574	0.364918
F	-2.951632	-1.184978	0.096278
F	-1.595922	0.185983	-1.132428

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	1.020354
O1	H8	1.049373
O1	H2	1.032756
H4	O11	0.958651
O5	H9	0.959654
O5	H6	0.994570
O7	H10	0.959220
O7	B22	1.466604
O11	H12	0.998265
O13	H14	0.963890
O13	H15	0.972855
O16	H17	0.980046
O16	H18	0.964099
O19	H20	0.960513
O19	H21	0.970820
B22	F25	1.437745
B22	F24	1.372972
B22	F23	1.401030

Total SCF energy

	Value	Units
Total Energy	-857.98325436	Eh
Nuclear Repulsion	818.59770911	Eh
Electronic Energy	-1676.58096347	Eh
One Electron Energy	-2820.74198162	Eh
Two Electron Energy	1144.16101815	Eh
Potential Energy	-1710.78087147	Eh
Kinetic Energy	852.79761711	Eh
Virial Ratio	2.00608074

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.97770	-16.26012	1.71758
y	5.74457	-5.12452	0.62005
z	0.21473	-0.62342	-0.40869
μ [Debye]			4.75633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98325436	Eh
Dispersion correction	-0.01017997	Eh
Final Single Point Energy	-857.90327207	Eh
Nuclear Repulsion	818.59770911	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF37_orca
O	0.178628	1.952120	1.535376
H	0.893881	1.414368	2.050815
H	0.491925	2.069608	0.571378
H	2.748223	0.951774	2.935422
O	2.189938	-0.220561	-1.576148
H	1.459887	-0.706485	-2.045296
O	-1.830902	0.558239	1.199292
H	-0.703091	1.387069	1.468960
H	2.931175	-0.182033	-2.184417
H	-2.712794	0.904539	1.349190
O	1.910078	0.557240	2.689063
H	2.101792	-0.222851	2.096465
O	2.194115	-1.406467	0.991228
H	1.282385	-1.718096	0.959824
H	2.341953	-1.029872	0.106383
O	0.796560	2.066895	-0.939390
H	1.390977	1.323397	-1.172716
H	-0.051608	1.827117	-1.330005
O	0.110274	-1.363011	-2.726805
H	-0.044300	-2.255724	-2.407771
H	-0.609889	-0.843919	-2.333778
B	-1.789489	-0.454972	0.139750
F	-0.667393	-1.263205	0.364672
F	-2.951471	-1.185041	0.096026
F	-1.595899	0.186206	-1.132512

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	1.020417
O1	H8	1.049344
O1	H2	1.032687
H4	O11	0.958560
O5	H9	0.959639
O5	H6	0.994584
O7	H10	0.959232
O7	B22	1.466609
O11	H12	0.998233
O13	H14	0.964028
O13	H15	0.972949
O16	H17	0.980083
O16	H18	0.964086
O19	H20	0.960527
O19	H21	0.970856
B22	F25	1.437789
B22	F24	1.372995
B22	F23	1.401046

Total SCF energy

	Value	Units
Total Energy	-857.98326939	Eh
Nuclear Repulsion	818.62376286	Eh
Electronic Energy	-1676.60703225	Eh
One Electron Energy	-2820.79547069	Eh
Two Electron Energy	1144.18843843	Eh
Potential Energy	-1710.78040357	Eh
Kinetic Energy	852.79713418	Eh
Virial Ratio	2.00608132

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.97688	-16.25969	1.71719
y	5.74240	-5.12324	0.61915
z	0.21568	-0.62489	-0.40920
μ [Debye]			4.75495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98326939	Eh
Dispersion correction	-0.01018062	Eh
Final Single Point Energy	-857.90327511	Eh
Nuclear Repulsion	818.62376286	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF37_orca
O	0.178628	1.952120	1.535376
H	0.893881	1.414368	2.050815
H	0.491925	2.069608	0.571378
H	2.748223	0.951774	2.935422
O	2.189938	-0.220561	-1.576148
H	1.459887	-0.706485	-2.045296
O	-1.830902	0.558239	1.199292
H	-0.703091	1.387069	1.468960
H	2.931175	-0.182033	-2.184417
H	-2.712794	0.904539	1.349190
O	1.910078	0.557240	2.689063
H	2.101792	-0.222851	2.096465
O	2.194115	-1.406467	0.991228
H	1.282385	-1.718096	0.959824
H	2.341953	-1.029872	0.106383
O	0.796560	2.066895	-0.939390
H	1.390977	1.323397	-1.172716
H	-0.051608	1.827117	-1.330005
O	0.110274	-1.363011	-2.726805
H	-0.044300	-2.255724	-2.407771
H	-0.609889	-0.843919	-2.333778
B	-1.789489	-0.454972	0.139750
F	-0.667393	-1.263205	0.364672
F	-2.951471	-1.185041	0.096026
F	-1.595899	0.186206	-1.132512

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	1.020417
O1	H8	1.049344
O1	H2	1.032687
H4	O11	0.958560
O5	H9	0.959639
O5	H6	0.994584
O7	H10	0.959232
O7	B22	1.466609
O11	H12	0.998233
O13	H14	0.964028
O13	H15	0.972949
O16	H17	0.980083
O16	H18	0.964086
O19	H20	0.960527
O19	H21	0.970856
B22	F25	1.437789
B22	F24	1.372995
B22	F23	1.401046

Total SCF energy

	Value	Units
Total Energy	-857.98326636	Eh
Nuclear Repulsion	818.62376286	Eh
Electronic Energy	-1676.60702922	Eh
One Electron Energy	-2820.79522747	Eh
Two Electron Energy	1144.18819825	Eh
Potential Energy	-1710.78025876	Eh
Kinetic Energy	852.79699240	Eh
Virial Ratio	2.00608149

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.97688	-16.25977	1.71711
y	5.74240	-5.12309	0.61931
z	0.21568	-0.62494	-0.40925
μ [Debye]			4.75492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98326636	Eh
Dispersion correction	-0.01018062	Eh
Final Single Point Energy	-857.90327208	Eh
Nuclear Repulsion	818.62376286	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