/5H2O/5H2O-BF3/gas CONF48

Title:	/5H2O/5H2O-BF3/gas CONF48_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495557
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 CONF48_orca
H	2.063050	-0.091117	-0.452511
O	0.529516	2.400059	0.393087
H	-0.470247	2.441250	0.329729
O	-2.457274	0.109325	1.875656
H	-1.699604	-0.409864	1.570972
H	0.739002	2.449008	1.328628
H	-3.230433	-0.415575	1.654310
O	1.188562	0.282923	-0.738273
H	0.959254	1.179125	-0.257948
O	-2.072884	2.256983	0.235361
H	-2.217457	1.861600	-0.628804
H	-2.307878	1.547990	0.872614
O	3.289816	-1.158456	-0.013747
H	3.000291	-1.585467	0.798565
H	3.177186	-1.828747	-0.695254
B	0.096601	-0.796917	-0.705565
F	-0.172796	-1.091094	0.645065
F	-1.010206	-0.271431	-1.324586
F	0.610288	-1.898406	-1.340089

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	0.993124
O2	H6	0.959957
O2	H3	1.002615
O4	H5	0.967705
O4	H7	0.960359
O8	B16	1.536067
O8	H9	1.042340
O10	H11	0.961255
O10	H12	0.981827
O13	H14	0.962296
O13	H15	0.962511
B16	F19	1.371048
B16	F17	1.408303
B16	F18	1.372714

Total SCF energy

	Value	Units
Total Energy	-705.39884437	Eh
Nuclear Repulsion	561.12015268	Eh
Electronic Energy	-1266.51899705	Eh
One Electron Energy	-2096.30127996	Eh
Two Electron Energy	829.78228292	Eh
Potential Energy	-1406.58761034	Eh
Kinetic Energy	701.18876597	Eh
Virial Ratio	2.00600420

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55876	0.00808	0.56683
y	8.62854	-9.12210	-0.49356
z	7.17414	-6.13999	1.03416
μ [Debye]			3.24952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39884437	Eh
Dispersion correction	-0.00678628	Eh
Final Single Point Energy	-705.33989157	Eh
Nuclear Repulsion	561.12015268	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF48_orca
H	2.062258	-0.091365	-0.451366
O	0.528659	2.400525	0.392176
H	-0.471277	2.439987	0.332789
O	-2.455129	0.109175	1.873455
H	-1.699576	-0.411237	1.568266
H	0.742041	2.454243	1.326538
H	-3.227938	-0.416178	1.657082
O	1.188128	0.282742	-0.737396
H	0.958909	1.177009	-0.253781
O	-2.072601	2.256634	0.233176
H	-2.216873	1.859879	-0.630441
H	-2.308167	1.548705	0.871138
O	3.287024	-1.157970	-0.012437
H	2.998640	-1.588174	0.797770
H	3.176034	-1.826764	-0.696057
B	0.096600	-0.796104	-0.705228
F	-0.171642	-1.092432	0.645151
F	-1.010778	-0.270418	-1.322102
F	0.610472	-1.897062	-1.341534

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	0.992911
O2	H6	0.959922
O2	H3	1.002475
O4	H5	0.966866
O4	H7	0.959191
O8	B16	1.535049
O8	H9	1.042180
O10	H11	0.961282
O10	H12	0.981657
O13	H14	0.961601
O13	H15	0.962777
B16	F19	1.371517
B16	F17	1.408292
B16	F18	1.372285

Total SCF energy

	Value	Units
Total Energy	-705.39892074	Eh
Nuclear Repulsion	561.31586850	Eh
Electronic Energy	-1266.71478924	Eh
One Electron Energy	-2096.69379469	Eh
Two Electron Energy	829.97900545	Eh
Potential Energy	-1406.59706355	Eh
Kinetic Energy	701.19814281	Eh
Virial Ratio	2.00599086

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55927	0.00969	0.56896
y	8.62388	-9.11818	-0.49430
z	7.17520	-6.13621	1.03899
μ [Debye]			3.26258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39892074	Eh
Dispersion correction	-0.00678957	Eh
Final Single Point Energy	-705.33990963	Eh
Nuclear Repulsion	561.3158685	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF48_orca
H	2.061027	-0.091753	-0.446092
O	0.527892	2.400016	0.392748
H	-0.471997	2.439133	0.331045
O	-2.452286	0.108488	1.871912
H	-1.698364	-0.411871	1.564552
H	0.741521	2.459641	1.326652
H	-3.224748	-0.418329	1.661599
O	1.188193	0.282133	-0.736387
H	0.958976	1.177159	-0.254321
O	-2.071941	2.256624	0.232189
H	-2.214259	1.859706	-0.631756
H	-2.308401	1.548299	0.868995
O	3.283862	-1.157831	-0.011145
H	2.994884	-1.592261	0.796087
H	3.173213	-1.823444	-0.698198
B	0.097267	-0.795116	-0.704493
F	-0.170663	-1.093441	0.645605
F	-1.010245	-0.269424	-1.319849
F	0.610847	-1.896526	-1.341966

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	0.992926
O2	H6	0.959880
O2	H3	1.002554
O4	H5	0.966252
O4	H7	0.958366
O8	B16	1.533493
O8	H9	1.042113
O10	H11	0.961353
O10	H12	0.981407
O13	H14	0.961177
O13	H15	0.962978
B16	F19	1.372312
B16	F17	1.408385
B16	F18	1.371713

Total SCF energy

	Value	Units
Total Energy	-705.39901160	Eh
Nuclear Repulsion	561.54364773	Eh
Electronic Energy	-1266.94265933	Eh
One Electron Energy	-2097.14790585	Eh
Two Electron Energy	830.20524652	Eh
Potential Energy	-1406.60355068	Eh
Kinetic Energy	701.20453908	Eh
Virial Ratio	2.00598181

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55363	0.01480	0.56843
y	8.62301	-9.11292	-0.48991
z	7.16738	-6.13094	1.03644
μ [Debye]			3.25243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.3990116	Eh
Dispersion correction	-0.00679419	Eh
Final Single Point Energy	-705.33991708	Eh
Nuclear Repulsion	561.54364773	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF48_orca
H	2.060955	-0.092105	-0.443864
O	0.527195	2.400737	0.392377
H	-0.472981	2.439280	0.332289
O	-2.450800	0.108363	1.871168
H	-1.695980	-0.411457	1.563696
H	0.742836	2.464213	1.325505
H	-3.223346	-0.420568	1.663998
O	1.188194	0.282178	-0.735142
H	0.958667	1.176913	-0.252615
O	-2.072209	2.256501	0.230462
H	-2.213829	1.858687	-0.633183
H	-2.307851	1.548263	0.867819
O	3.282323	-1.158344	-0.009918
H	2.991436	-1.595381	0.795657
H	3.171411	-1.821221	-0.699471
B	0.097803	-0.794938	-0.704477
F	-0.170071	-1.095328	0.645354
F	-1.009765	-0.268488	-1.319120
F	0.610784	-1.896098	-1.343375

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	0.993299
O2	H6	0.959822
O2	H3	1.002720
O4	H5	0.966698
O4	H7	0.958913
O8	B16	1.532994
O8	H9	1.042145
O10	H11	0.961351
O10	H12	0.981505
O13	H14	0.961544
O13	H15	0.962907
B16	F19	1.372550
B16	F17	1.408558
B16	F18	1.371730

Total SCF energy

	Value	Units
Total Energy	-705.39904804	Eh
Nuclear Repulsion	561.58822150	Eh
Electronic Energy	-1266.98726955	Eh
One Electron Energy	-2097.23733271	Eh
Two Electron Energy	830.25006317	Eh
Potential Energy	-1406.59880161	Eh
Kinetic Energy	701.19975356	Eh
Virial Ratio	2.00598873

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55147	0.01877	0.57024
y	8.62397	-9.11250	-0.48853
z	7.17025	-6.13164	1.03861
μ [Debye]			3.25760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39904804	Eh
Dispersion correction	-0.00679549	Eh
Final Single Point Energy	-705.33992048	Eh
Nuclear Repulsion	561.5882215	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF48_orca
H	2.060955	-0.092105	-0.443864
O	0.527195	2.400737	0.392377
H	-0.472981	2.439280	0.332289
O	-2.450800	0.108363	1.871168
H	-1.695980	-0.411457	1.563696
H	0.742836	2.464213	1.325505
H	-3.223346	-0.420568	1.663998
O	1.188194	0.282178	-0.735142
H	0.958667	1.176913	-0.252615
O	-2.072209	2.256501	0.230462
H	-2.213829	1.858687	-0.633183
H	-2.307851	1.548263	0.867819
O	3.282323	-1.158344	-0.009918
H	2.991436	-1.595381	0.795657
H	3.171411	-1.821221	-0.699471
B	0.097803	-0.794938	-0.704477
F	-0.170071	-1.095328	0.645354
F	-1.009765	-0.268488	-1.319120
F	0.610784	-1.896098	-1.343375

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	0.993299
O2	H6	0.959822
O2	H3	1.002720
O4	H5	0.966698
O4	H7	0.958913
O8	B16	1.532994
O8	H9	1.042145
O10	H11	0.961351
O10	H12	0.981505
O13	H14	0.961544
O13	H15	0.962907
B16	F19	1.372550
B16	F17	1.408558
B16	F18	1.371730

Total SCF energy

	Value	Units
Total Energy	-705.39906175	Eh
Nuclear Repulsion	561.58822150	Eh
Electronic Energy	-1266.98728326	Eh
One Electron Energy	-2097.23811923	Eh
Two Electron Energy	830.25083597	Eh
Potential Energy	-1406.59967778	Eh
Kinetic Energy	701.20061603	Eh
Virial Ratio	2.00598751

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55147	0.01877	0.57023
y	8.62397	-9.11257	-0.48860
z	7.17025	-6.13164	1.03860
μ [Debye]			3.25766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39906175	Eh
Dispersion correction	-0.00679549	Eh
Final Single Point Energy	-705.33993419	Eh
Nuclear Repulsion	561.5882215	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