/5H2O/5H2O-BF3/gas CONF22

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF22_orca
H	1.789606	0.230626	-0.402741
O	-0.477479	2.226356	-0.273851
H	-0.816274	2.123918	0.643593
O	-2.509249	1.193588	-1.760205
H	-2.257753	0.292955	-1.522044
H	-1.254036	2.070931	-0.854817
H	-2.413490	1.240724	-2.713203
O	0.833894	0.193874	-0.669682
H	0.317562	1.116127	-0.495633
O	-1.378997	1.384188	2.155725
H	-0.925255	0.532797	2.116324
H	-2.314100	1.173294	2.118565
O	3.293913	-0.215917	0.217361
H	3.341796	-1.116937	-0.117643
H	3.176560	-0.313547	1.166411
B	0.180288	-1.070370	-0.124362
F	0.978055	-2.126010	-0.487806
F	0.104006	-0.969598	1.272068
F	-1.093116	-1.142401	-0.671620

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.992972
O2	H3	0.983351
O2	H6	0.982201
O4	H7	0.958956
O4	H5	0.964941
O8	H9	1.071187
O8	B16	1.524102
O10	H11	0.965557
O10	H12	0.959310
O13	H15	0.961249
O13	H14	0.962475
B16	F17	1.372188
B16	F18	1.402138
B16	F19	1.387890

Total SCF energy

	Value	Units
Total Energy	-705.40073673	Eh
Nuclear Repulsion	564.30537231	Eh
Electronic Energy	-1269.70610904	Eh
One Electron Energy	-2102.56890412	Eh
Two Electron Energy	832.86279508	Eh
Potential Energy	-1406.58849215	Eh
Kinetic Energy	701.18775542	Eh
Virial Ratio	2.00600835

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.27240	1.32188	0.04948
y	12.00921	-11.74952	0.25968
z	0.09820	-0.13556	-0.03735
μ [Debye]			0.67862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40073673	Eh
Dispersion correction	-0.00692313	Eh
Final Single Point Energy	-705.34003555	Eh
Nuclear Repulsion	564.30537231	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF22_orca
H	1.788262	0.230665	-0.401867
O	-0.478345	2.225835	-0.274787
H	-0.815456	2.123929	0.643362
O	-2.510001	1.193614	-1.762155
H	-2.258053	0.292421	-1.525552
H	-1.255924	2.069313	-0.854073
H	-2.413111	1.243646	-2.715153
O	0.832714	0.193252	-0.668994
H	0.316123	1.115779	-0.495970
O	-1.375157	1.384116	2.156754
H	-0.922558	0.532240	2.113964
H	-2.310835	1.174324	2.122197
O	3.292500	-0.214432	0.218651
H	3.343948	-1.116125	-0.115514
H	3.176468	-0.311592	1.168167
B	0.179383	-1.071257	-0.124616
F	0.976797	-2.126805	-0.489057
F	0.103748	-0.971511	1.272250
F	-1.094541	-1.142823	-0.671184

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.992889
O2	H3	0.983375
O2	H6	0.982192
O4	H7	0.959216
O4	H5	0.965198
O8	H9	1.071382
O8	B16	1.523867
O10	H11	0.965593
O10	H12	0.959531
O13	H15	0.961501
O13	H14	0.962997
B16	F17	1.372176
B16	F18	1.402464
B16	F19	1.388071

Total SCF energy

	Value	Units
Total Energy	-705.40073789	Eh
Nuclear Repulsion	564.26435281	Eh
Electronic Energy	-1269.66509070	Eh
One Electron Energy	-2102.49254262	Eh
Two Electron Energy	832.82745192	Eh
Potential Energy	-1406.58576521	Eh
Kinetic Energy	701.18502732	Eh
Virial Ratio	2.00601227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.26249	1.31669	0.05420
y	12.01853	-11.75507	0.26346
z	0.10014	-0.13775	-0.03762
μ [Debye]			0.69035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40073789	Eh
Dispersion correction	-0.00692212	Eh
Final Single Point Energy	-705.34005271	Eh
Nuclear Repulsion	564.26435281	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF22_orca
H	1.785409	0.229497	-0.399067
O	-0.480252	2.224146	-0.277212
H	-0.816428	2.123683	0.641471
O	-2.510639	1.194409	-1.766669
H	-2.260186	0.291620	-1.534007
H	-1.258460	2.067118	-0.855699
H	-2.412377	1.250117	-2.719351
O	0.830258	0.191155	-0.667327
H	0.312984	1.114401	-0.496732
O	-1.364500	1.383112	2.158219
H	-0.914397	0.529926	2.111822
H	-2.301126	1.175649	2.132075
O	3.290795	-0.209634	0.222666
H	3.346164	-1.111668	-0.110730
H	3.174653	-0.306673	1.172323
B	0.176934	-1.073599	-0.125228
F	0.973236	-2.129178	-0.491494
F	0.101645	-0.976180	1.272491
F	-1.097662	-1.143335	-0.671168

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.992848
O2	H3	0.983405
O2	H6	0.982300
O4	H7	0.959355
O4	H5	0.965343
O8	H9	1.071941
O8	B16	1.523255
O10	H11	0.965749
O10	H12	0.959684
O13	H15	0.961641
O13	H14	0.963267
B16	F17	1.372040
B16	F18	1.403131
B16	F19	1.388347

Total SCF energy

	Value	Units
Total Energy	-705.40071476	Eh
Nuclear Repulsion	564.20798438	Eh
Electronic Energy	-1269.60869914	Eh
One Electron Energy	-2102.38921981	Eh
Two Electron Energy	832.78052067	Eh
Potential Energy	-1406.58271816	Eh
Kinetic Energy	701.18200340	Eh
Virial Ratio	2.00601657

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24092	1.29667	0.05574
y	12.04133	-11.76892	0.27241
z	0.10659	-0.14347	-0.03689
μ [Debye]			0.71296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40071476	Eh
Dispersion correction	-0.00691964	Eh
Final Single Point Energy	-705.34005668	Eh
Nuclear Repulsion	564.20798438	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF22_orca
H	1.785409	0.229497	-0.399067
O	-0.480252	2.224146	-0.277212
H	-0.816428	2.123683	0.641471
O	-2.510639	1.194409	-1.766669
H	-2.260186	0.291620	-1.534007
H	-1.258460	2.067118	-0.855699
H	-2.412377	1.250117	-2.719351
O	0.830258	0.191155	-0.667327
H	0.312984	1.114401	-0.496732
O	-1.364500	1.383112	2.158219
H	-0.914397	0.529926	2.111822
H	-2.301126	1.175649	2.132075
O	3.290795	-0.209634	0.222666
H	3.346164	-1.111668	-0.110730
H	3.174653	-0.306673	1.172323
B	0.176934	-1.073599	-0.125228
F	0.973236	-2.129178	-0.491494
F	0.101645	-0.976180	1.272491
F	-1.097662	-1.143335	-0.671168

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.992848
O2	H3	0.983405
O2	H6	0.982300
O4	H7	0.959355
O4	H5	0.965343
O8	H9	1.071941
O8	B16	1.523255
O10	H11	0.965749
O10	H12	0.959684
O13	H15	0.961641
O13	H14	0.963267
B16	F17	1.372040
B16	F18	1.403131
B16	F19	1.388347

Total SCF energy

	Value	Units
Total Energy	-705.40071208	Eh
Nuclear Repulsion	564.20798438	Eh
Electronic Energy	-1269.60869646	Eh
One Electron Energy	-2102.38910034	Eh
Two Electron Energy	832.78040388	Eh
Potential Energy	-1406.58255268	Eh
Kinetic Energy	701.18184060	Eh
Virial Ratio	2.00601680

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24092	1.29666	0.05574
y	12.04133	-11.76890	0.27243
z	0.10659	-0.14348	-0.03689
μ [Debye]			0.71299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40071208	Eh
Dispersion correction	-0.00691964	Eh
Final Single Point Energy	-705.340054	Eh
Nuclear Repulsion	564.20798438	Eh

Report data

This HTML file

Title:	/5H2O/5H2O-BF3/gas CONF22_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495531
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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