/5H2O/5H2O-BF3/gas CONF8

Title:	/5H2O/5H2O-BF3/gas CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495609
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF8_orca
H	-0.903769	1.206378	-0.672419
O	1.961736	1.902746	0.399031
H	2.550274	2.384434	-0.186817
O	-2.732411	0.087951	1.722345
H	-2.025146	-0.543598	1.541574
H	2.469885	1.116633	0.714149
H	-2.483714	0.519239	2.542150
O	0.014533	0.772998	-0.798059
H	0.759556	1.285481	-0.328761
O	-2.344718	1.640017	-0.447360
H	-2.865268	1.262775	-1.162531
H	-2.613699	1.146801	0.362747
O	3.090831	-0.451482	1.019807
H	2.635166	-0.821943	1.778984
H	2.714750	-0.926948	0.267682
B	-0.004894	-0.739293	-0.571864
F	1.206605	-1.235342	-1.034017
F	-0.123453	-0.987570	0.805662
F	-1.087073	-1.225865	-1.251476

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	1.023173
O2	H6	0.987668
O2	H3	0.960009
O4	H7	0.959135
O4	H5	0.965275
O8	B16	1.529237
O8	H9	1.018793
O10	H12	0.985843
O10	H11	0.961641
O13	H14	0.959803
O13	H15	0.966021
B16	F17	1.388301
B16	F18	1.404733
B16	F19	1.367383

Total SCF energy

	Value	Units
Total Energy	-705.40391741	Eh
Nuclear Repulsion	564.28250591	Eh
Electronic Energy	-1269.68642332	Eh
One Electron Energy	-2102.63748404	Eh
Two Electron Energy	832.95106072	Eh
Potential Energy	-1406.58407948	Eh
Kinetic Energy	701.18016207	Eh
Virial Ratio	2.00602378

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23230	-0.07811	0.15418
y	10.16706	-9.15473	1.01233
z	6.35308	-5.43030	0.92279
μ [Debye]			3.50374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40391741	Eh
Dispersion correction	-0.00686545	Eh
Final Single Point Energy	-705.34338115	Eh
Nuclear Repulsion	564.28250591	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF8_orca
H	-0.903333	1.206702	-0.670855
O	1.961131	1.903502	0.396460
H	2.551772	2.380873	-0.190514
O	-2.730028	0.087452	1.720487
H	-2.023288	-0.545136	1.540960
H	2.466629	1.118470	0.718254
H	-2.484360	0.516103	2.542858
O	0.013984	0.772875	-0.798077
H	0.759007	1.285521	-0.330102
O	-2.343829	1.640887	-0.447208
H	-2.866012	1.265164	-1.161701
H	-2.611830	1.147170	0.362735
O	3.090171	-0.451031	1.019777
H	2.633168	-0.818179	1.780663
H	2.715636	-0.930183	0.268690
B	-0.004973	-0.739102	-0.572069
F	1.205988	-1.234165	-1.034096
F	-0.123064	-0.988862	0.805593
F	-1.087576	-1.224649	-1.251027

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	1.022674
O2	H6	0.987601
O2	H3	0.959832
O4	H7	0.959369
O4	H5	0.965339
O8	B16	1.528893
O8	H9	1.018266
O10	H12	0.985692
O10	H11	0.961428
O13	H14	0.960519
O13	H15	0.966434
B16	F17	1.387438
B16	F18	1.405090
B16	F19	1.367029

Total SCF energy

	Value	Units
Total Energy	-705.40395563	Eh
Nuclear Repulsion	564.40417870	Eh
Electronic Energy	-1269.80813434	Eh
One Electron Energy	-2102.88616291	Eh
Two Electron Energy	833.07802858	Eh
Potential Energy	-1406.58666496	Eh
Kinetic Energy	701.18270932	Eh
Virial Ratio	2.00602018

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23215	-0.07877	0.15338
y	10.16171	-9.15397	1.00775
z	6.35917	-5.42983	0.92934
μ [Debye]			3.50616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40395563	Eh
Dispersion correction	-0.00686716	Eh
Final Single Point Energy	-705.3433925	Eh
Nuclear Repulsion	564.4041787	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF8_orca
H	-0.902633	1.207299	-0.671117
O	1.961441	1.904109	0.392881
H	2.549848	2.379945	-0.197268
O	-2.726481	0.084286	1.717913
H	-2.018612	-0.547054	1.537996
H	2.467448	1.119366	0.713249
H	-2.485006	0.509357	2.543606
O	0.013498	0.772194	-0.798317
H	0.758362	1.285267	-0.331890
O	-2.341853	1.643506	-0.444336
H	-2.866435	1.272086	-1.159066
H	-2.608902	1.147015	0.364088
O	3.088495	-0.451378	1.025917
H	2.625441	-0.814601	1.785754
H	2.716931	-0.931186	0.273293
B	-0.005251	-0.739308	-0.572763
F	1.204845	-1.233619	-1.033735
F	-0.123401	-0.990516	0.805426
F	-1.088540	-1.223354	-1.250798

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	1.022151
O2	H6	0.987168
O2	H3	0.959645
O4	H7	0.959565
O4	H5	0.965422
O8	B16	1.528354
O8	H9	1.017654
O10	H12	0.985580
O10	H11	0.961238
O13	H14	0.961094
O13	H15	0.966808
B16	F17	1.386063
B16	F18	1.405870
B16	F19	1.366582

Total SCF energy

	Value	Units
Total Energy	-705.40398909	Eh
Nuclear Repulsion	564.52413901	Eh
Electronic Energy	-1269.92812809	Eh
One Electron Energy	-2103.12425907	Eh
Two Electron Energy	833.19613097	Eh
Potential Energy	-1406.59097018	Eh
Kinetic Energy	701.18698109	Eh
Virial Ratio	2.00601410

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23348	-0.08212	0.15136
y	10.16310	-9.15422	1.00889
z	6.35564	-5.43506	0.92057
μ [Debye]			3.49275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40398909	Eh
Dispersion correction	-0.0068691	Eh
Final Single Point Energy	-705.34339529	Eh
Nuclear Repulsion	564.52413901	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF8_orca
H	-0.902874	1.207479	-0.671592
O	1.962969	1.905834	0.387237
H	2.552286	2.376902	-0.205980
O	-2.723862	0.079106	1.715566
H	-2.013266	-0.548678	1.533545
H	2.467214	1.122208	0.712619
H	-2.485429	0.501438	2.543345
O	0.012784	0.771314	-0.799135
H	0.758018	1.284759	-0.333990
O	-2.340550	1.647237	-0.440052
H	-2.867679	1.279963	-1.155139
H	-2.606489	1.147897	0.367241
O	3.085527	-0.450238	1.032134
H	2.618211	-0.809730	1.790765
H	2.717465	-0.932799	0.280020
B	-0.005708	-0.740093	-0.574289
F	1.203981	-1.234111	-1.034721
F	-0.123745	-0.991291	0.804681
F	-1.089656	-1.223779	-1.251415

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	1.022221
O2	H6	0.987019
O2	H3	0.959743
O4	H7	0.959392
O4	H5	0.965500
O8	B16	1.528152
O8	H9	1.017526
O10	H12	0.985792
O10	H11	0.961304
O13	H14	0.960802
O13	H15	0.966442
B16	F17	1.385424
B16	F18	1.406624
B16	F19	1.366527

Total SCF energy

	Value	Units
Total Energy	-705.40398843	Eh
Nuclear Repulsion	564.52369979	Eh
Electronic Energy	-1269.92768821	Eh
One Electron Energy	-2103.12114237	Eh
Two Electron Energy	833.19345416	Eh
Potential Energy	-1406.59145190	Eh
Kinetic Energy	701.18746348	Eh
Virial Ratio	2.00601341

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23770	-0.08427	0.15343
y	10.16823	-9.15893	1.00929
z	6.36224	-5.44472	0.91752
μ [Debye]			3.48889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40398843	Eh
Dispersion correction	-0.00686933	Eh
Final Single Point Energy	-705.34339943	Eh
Nuclear Repulsion	564.52369979	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF8_orca
H	-0.902874	1.207479	-0.671592
O	1.962969	1.905834	0.387237
H	2.552286	2.376902	-0.205980
O	-2.723862	0.079106	1.715566
H	-2.013266	-0.548678	1.533545
H	2.467214	1.122208	0.712619
H	-2.485429	0.501438	2.543345
O	0.012784	0.771314	-0.799135
H	0.758018	1.284759	-0.333990
O	-2.340550	1.647237	-0.440052
H	-2.867679	1.279963	-1.155139
H	-2.606489	1.147897	0.367241
O	3.085527	-0.450238	1.032134
H	2.618211	-0.809730	1.790765
H	2.717465	-0.932799	0.280020
B	-0.005708	-0.740093	-0.574289
F	1.203981	-1.234111	-1.034721
F	-0.123745	-0.991291	0.804681
F	-1.089656	-1.223779	-1.251415

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	1.022221
O2	H6	0.987019
O2	H3	0.959743
O4	H7	0.959392
O4	H5	0.965500
O8	B16	1.528152
O8	H9	1.017526
O10	H12	0.985792
O10	H11	0.961304
O13	H14	0.960802
O13	H15	0.966442
B16	F17	1.385424
B16	F18	1.406624
B16	F19	1.366527

Total SCF energy

	Value	Units
Total Energy	-705.40399225	Eh
Nuclear Repulsion	564.52369979	Eh
Electronic Energy	-1269.92769204	Eh
One Electron Energy	-2103.12139555	Eh
Two Electron Energy	833.19370351	Eh
Potential Energy	-1406.59170372	Eh
Kinetic Energy	701.18771147	Eh
Virial Ratio	2.00601306

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23770	-0.08426	0.15344
y	10.16823	-9.15892	1.00930
z	6.36224	-5.44472	0.91752
μ [Debye]			3.48892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40399225	Eh
Dispersion correction	-0.00686933	Eh
Final Single Point Energy	-705.34340325	Eh
Nuclear Repulsion	564.52369979	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