/5H2O/5H2O-BF3/gas CONF17

Title:	/5H2O/5H2O-BF3/gas CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495521
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 )
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 CONF17_orca
H	1.527457	-0.333301	0.425979
O	1.060621	2.601235	-0.396179
H	0.121160	2.792319	-0.627415
O	-0.207837	-2.242273	2.386813
H	-0.227732	-2.927414	1.711937
H	1.230568	3.046817	0.436001
H	-0.848481	-1.596678	2.070305
O	1.081516	0.034547	-0.406316
H	1.143932	1.046036	-0.409288
O	-1.566346	2.729480	-0.975362
H	-1.872219	2.027296	-0.391174
H	-1.591959	2.320240	-1.845668
O	2.059649	-0.932706	1.765608
H	1.305582	-1.469292	2.104661
H	2.313116	-0.337799	2.473481
B	-0.324480	-0.521422	-0.693339
F	-0.230714	-1.888939	-0.648676
F	-1.193940	-0.051483	0.307523
F	-0.707426	-0.037711	-1.919779

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	1.013356
O2	H6	0.959140
O2	H3	0.986190
O4	H5	0.961910
O4	H7	0.963013
O8	H9	1.013417
O8	B16	1.538931
O10	H11	0.963274
O10	H12	0.962063
O13	H14	0.985646
O13	H15	0.958772
B16	F18	1.406602
B16	F17	1.371455
B16	F19	1.372873

Total SCF energy

	Value	Units
Total Energy	-705.40010858	Eh
Nuclear Repulsion	563.98950118	Eh
Electronic Energy	-1269.38960977	Eh
One Electron Energy	-2101.92680240	Eh
Two Electron Energy	832.53719263	Eh
Potential Energy	-1406.58697979	Eh
Kinetic Energy	701.18687121	Eh
Virial Ratio	2.00600872

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.24310	-5.00643	0.23667
y	6.67906	-5.73163	0.94743
z	8.47742	-6.92274	1.55468
μ [Debye]			4.66659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40010858	Eh
Dispersion correction	-0.00691645	Eh
Final Single Point Energy	-705.34116161	Eh
Nuclear Repulsion	563.98950118	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF17_orca
H	1.528704	-0.333095	0.426657
O	1.060015	2.601955	-0.396123
H	0.120781	2.791988	-0.629257
O	-0.208702	-2.244091	2.387760
H	-0.228709	-2.927479	1.710963
H	1.228437	3.050592	0.434607
H	-0.850643	-1.598787	2.072904
O	1.083211	0.035296	-0.406001
H	1.144182	1.047492	-0.408900
O	-1.567044	2.729618	-0.976561
H	-1.872502	2.025845	-0.394025
H	-1.592911	2.321711	-1.847564
O	2.059515	-0.934718	1.765164
H	1.304392	-1.469095	2.105076
H	2.316366	-0.341602	2.473419
B	-0.322619	-0.520723	-0.693038
F	-0.231643	-1.888887	-0.649026
F	-1.189758	-0.050749	0.311472
F	-0.708601	-0.036321	-1.918427

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	1.013654
O2	H6	0.959038
O2	H3	0.986217
O4	H5	0.962015
O4	H7	0.963141
O8	H9	1.014035
O8	B16	1.538800
O10	H11	0.963301
O10	H12	0.962135
O13	H14	0.985550
O13	H15	0.958845
B16	F18	1.407781
B16	F17	1.371892
B16	F19	1.373028

Total SCF energy

	Value	Units
Total Energy	-705.40008926	Eh
Nuclear Repulsion	563.91409191	Eh
Electronic Energy	-1269.31418117	Eh
One Electron Energy	-2101.78308048	Eh
Two Electron Energy	832.46889931	Eh
Potential Energy	-1406.58194571	Eh
Kinetic Energy	701.18185645	Eh
Virial Ratio	2.00601589

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.23490	-4.99562	0.23928
y	6.67539	-5.72407	0.95133
z	8.46470	-6.91604	1.54866
μ [Debye]			4.65961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40008926	Eh
Dispersion correction	-0.00691475	Eh
Final Single Point Energy	-705.34116365	Eh
Nuclear Repulsion	563.91409191	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF17_orca
H	1.531679	-0.332472	0.428601
O	1.056758	2.603394	-0.398148
H	0.117194	2.791553	-0.631420
O	-0.211375	-2.247642	2.390644
H	-0.231707	-2.926793	1.709303
H	1.224917	3.058343	0.429206
H	-0.854019	-1.601398	2.078692
O	1.087608	0.037692	-0.404825
H	1.144996	1.051230	-0.406172
O	-1.569793	2.730181	-0.981228
H	-1.871916	2.022827	-0.401007
H	-1.596829	2.324799	-1.853439
O	2.058958	-0.940325	1.763256
H	1.303482	-1.473821	2.103505
H	2.322237	-0.352855	2.474006
B	-0.317935	-0.517838	-0.690132
F	-0.230829	-1.887047	-0.648908
F	-1.182178	-0.048814	0.320675
F	-0.708770	-0.032068	-1.913543

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	1.014307
O2	H6	0.959047
O2	H3	0.986205
O4	H5	0.962229
O4	H7	0.963295
O8	H9	1.015162
O8	B16	1.538039
O10	H11	0.963475
O10	H12	0.962194
O13	H14	0.985460
O13	H15	0.958959
B16	F18	1.410188
B16	F17	1.372596
B16	F19	1.373120

Total SCF energy

	Value	Units
Total Energy	-705.40010377	Eh
Nuclear Repulsion	563.84877069	Eh
Electronic Energy	-1269.24887446	Eh
One Electron Energy	-2101.66355659	Eh
Two Electron Energy	832.41468213	Eh
Potential Energy	-1406.57305739	Eh
Kinetic Energy	701.17295362	Eh
Virial Ratio	2.00602868

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.21155	-4.96391	0.24765
y	6.65612	-5.69946	0.95666
z	8.42935	-6.88884	1.54051
μ [Debye]			4.65204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40010377	Eh
Dispersion correction	-0.00691297	Eh
Final Single Point Energy	-705.34118411	Eh
Nuclear Repulsion	563.84877069	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF17_orca
H	1.532199	-0.331386	0.430043
O	1.055564	2.603183	-0.398796
H	0.116840	2.791619	-0.635758
O	-0.211834	-2.249227	2.390164
H	-0.234598	-2.926855	1.707487
H	1.221773	3.059822	0.428065
H	-0.853208	-1.600619	2.080558
O	1.088637	0.038491	-0.403845
H	1.145706	1.051959	-0.405856
O	-1.570688	2.730091	-0.980873
H	-1.872513	2.021358	-0.402213
H	-1.597921	2.327092	-1.854198
O	2.058772	-0.942968	1.762561
H	1.301956	-1.473918	2.103767
H	2.325760	-0.357491	2.473485
B	-0.316590	-0.516934	-0.688361
F	-0.228655	-1.885885	-0.646357
F	-1.181505	-0.047334	0.321264
F	-0.707213	-0.032057	-1.912080

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	1.014360
O2	H6	0.959085
O2	H3	0.986338
O4	H5	0.962157
O4	H7	0.963280
O8	H9	1.015076
O8	B16	1.537566
O10	H11	0.963456
O10	H12	0.962209
O13	H14	0.985444
O13	H15	0.958895
B16	F18	1.409945
B16	F17	1.372415
B16	F19	1.373019

Total SCF energy

	Value	Units
Total Energy	-705.40014742	Eh
Nuclear Repulsion	563.94762546	Eh
Electronic Energy	-1269.34777289	Eh
One Electron Energy	-2101.86512042	Eh
Two Electron Energy	832.51734753	Eh
Potential Energy	-1406.57568602	Eh
Kinetic Energy	701.17553860	Eh
Virial Ratio	2.00602504

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.20013	-4.95381	0.24632
y	6.65306	-5.69152	0.96154
z	8.41473	-6.87734	1.53739
μ [Debye]			4.65141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40014742	Eh
Dispersion correction	-0.00691401	Eh
Final Single Point Energy	-705.34119122	Eh
Nuclear Repulsion	563.94762546	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF17_orca
H	1.533194	-0.330950	0.431002
O	1.054012	2.603731	-0.400405
H	0.114585	2.790636	-0.636049
O	-0.212244	-2.248908	2.389699
H	-0.236674	-2.925761	1.706405
H	1.220789	3.060811	0.426054
H	-0.853040	-1.598930	2.082089
O	1.089328	0.039680	-0.402389
H	1.146346	1.052980	-0.404391
O	-1.572079	2.730221	-0.982330
H	-1.872508	2.020906	-0.403703
H	-1.600254	2.328537	-1.856141
O	2.058998	-0.945179	1.761877
H	1.302769	-1.477747	2.102080
H	2.327603	-0.362838	2.474611
B	-0.315409	-0.515946	-0.686503
F	-0.226110	-1.884534	-0.643545
F	-1.181118	-0.045966	0.321258
F	-0.705701	-0.031803	-1.910570

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	1.014359
O2	H6	0.959047
O2	H3	0.986400
O4	H5	0.962090
O4	H7	0.963180
O8	H9	1.014905
O8	B16	1.537116
O10	H11	0.963429
O10	H12	0.962128
O13	H14	0.985520
O13	H15	0.958780
B16	F18	1.409225
B16	F17	1.372171
B16	F19	1.372976

Total SCF energy

	Value	Units
Total Energy	-705.40019635	Eh
Nuclear Repulsion	564.06290500	Eh
Electronic Energy	-1269.46310135	Eh
One Electron Energy	-2102.09826977	Eh
Two Electron Energy	832.63516842	Eh
Potential Energy	-1406.57973006	Eh
Kinetic Energy	701.17953371	Eh
Virial Ratio	2.00601938

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.19004	-4.94464	0.24539
y	6.64351	-5.68516	0.95835
z	8.40403	-6.86448	1.53955
μ [Debye]			4.65147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40019635	Eh
Dispersion correction	-0.00691518	Eh
Final Single Point Energy	-705.34119651	Eh
Nuclear Repulsion	564.062905	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF17_orca
H	1.534642	-0.330976	0.432061
O	1.052517	2.604767	-0.401313
H	0.112983	2.790499	-0.637666
O	-0.213146	-2.249712	2.390230
H	-0.238389	-2.924537	1.704892
H	1.218390	3.063279	0.424527
H	-0.853073	-1.598042	2.084425
O	1.090410	0.040833	-0.400774
H	1.147009	1.054321	-0.402786
O	-1.573241	2.730168	-0.984014
H	-1.872884	2.019619	-0.406462
H	-1.602349	2.330381	-1.858647
O	2.059649	-0.948579	1.761256
H	1.302271	-1.479805	2.101203
H	2.331502	-0.369072	2.475143
B	-0.314107	-0.514847	-0.684903
F	-0.225019	-1.883582	-0.641776
F	-1.179863	-0.044704	0.322755
F	-0.704811	-0.031072	-1.909115

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	1.014494
O2	H6	0.959041
O2	H3	0.986450
O4	H5	0.962140
O4	H7	0.963170
O8	H9	1.015069
O8	B16	1.536938
O10	H11	0.963448
O10	H12	0.962112
O13	H14	0.985589
O13	H15	0.958836
B16	F18	1.409235
B16	F17	1.372309
B16	F19	1.373092

Total SCF energy

	Value	Units
Total Energy	-705.40021292	Eh
Nuclear Repulsion	564.06860890	Eh
Electronic Energy	-1269.46882182	Eh
One Electron Energy	-2102.11332815	Eh
Two Electron Energy	832.64450632	Eh
Potential Energy	-1406.57912220	Eh
Kinetic Energy	701.17890928	Eh
Virial Ratio	2.00602029

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.18185	-4.93572	0.24613
y	6.63683	-5.67646	0.96037
z	8.39032	-6.85343	1.53688
μ [Debye]			4.64871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40021292	Eh
Dispersion correction	-0.00691477	Eh
Final Single Point Energy	-705.34119993	Eh
Nuclear Repulsion	564.0686089	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF17_orca
H	1.534642	-0.330976	0.432061
O	1.052517	2.604767	-0.401313
H	0.112983	2.790499	-0.637666
O	-0.213146	-2.249712	2.390230
H	-0.238389	-2.924537	1.704892
H	1.218390	3.063279	0.424527
H	-0.853073	-1.598042	2.084425
O	1.090410	0.040833	-0.400774
H	1.147009	1.054321	-0.402786
O	-1.573241	2.730168	-0.984014
H	-1.872884	2.019619	-0.406462
H	-1.602349	2.330381	-1.858647
O	2.059649	-0.948579	1.761256
H	1.302271	-1.479805	2.101203
H	2.331502	-0.369072	2.475143
B	-0.314107	-0.514847	-0.684903
F	-0.225019	-1.883582	-0.641776
F	-1.179863	-0.044704	0.322755
F	-0.704811	-0.031072	-1.909115

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	1.014494
O2	H6	0.959041
O2	H3	0.986450
O4	H5	0.962140
O4	H7	0.963170
O8	H9	1.015069
O8	B16	1.536938
O10	H11	0.963448
O10	H12	0.962112
O13	H14	0.985589
O13	H15	0.958836
B16	F18	1.409235
B16	F17	1.372309
B16	F19	1.373092

Total SCF energy

	Value	Units
Total Energy	-705.40021100	Eh
Nuclear Repulsion	564.06860890	Eh
Electronic Energy	-1269.46881989	Eh
One Electron Energy	-2102.11321383	Eh
Two Electron Energy	832.64439394	Eh
Potential Energy	-1406.57899762	Eh
Kinetic Energy	701.17878662	Eh
Virial Ratio	2.00602047

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.18185	-4.93572	0.24613
y	6.63683	-5.67647	0.96037
z	8.39032	-6.85343	1.53689
μ [Debye]			4.64871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.400211	Eh
Dispersion correction	-0.00691477	Eh
Final Single Point Energy	-705.34119801	Eh
Nuclear Repulsion	564.0686089	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

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