/5H2O/5H2O-BF3/gas CONF9

Title:	/5H2O/5H2O-BF3/gas CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495611
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 CONF9_orca
H	-0.910966	1.196205	-0.685981
O	1.940301	1.902046	0.417709
H	2.531359	2.393110	-0.158366
O	-2.691369	0.134312	1.759546
H	-1.988579	-0.501788	1.577453
H	2.450008	1.116452	0.732438
H	-2.427564	0.583555	2.564110
O	0.010767	0.767363	-0.803672
H	0.747828	1.283916	-0.325864
O	-2.350051	1.624156	-0.461018
H	-2.878245	1.223246	-1.157991
H	-2.604840	1.155423	0.368776
O	3.077305	-0.450450	1.028182
H	2.712894	-0.921224	0.266725
H	2.613338	-0.828794	1.779159
B	-0.001934	-0.743529	-0.573143
F	1.212848	-1.233760	-1.031502
F	-0.121655	-0.989739	0.803873
F	-1.079273	-1.237782	-1.252698

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	1.023400
O2	H6	0.987934
O2	H3	0.960394
O4	H7	0.958507
O4	H5	0.965243
O8	B16	1.528430
O8	H9	1.019012
O10	H12	0.986502
O10	H11	0.962023
O13	H15	0.960404
O13	H14	0.966561
B16	F17	1.387845
B16	F18	1.403968
B16	F19	1.366287

Total SCF energy

	Value	Units
Total Energy	-705.40410554	Eh
Nuclear Repulsion	564.84496383	Eh
Electronic Energy	-1270.24906937	Eh
One Electron Energy	-2103.75444969	Eh
Two Electron Energy	833.50538032	Eh
Potential Energy	-1406.58739904	Eh
Kinetic Energy	701.18329350	Eh
Virial Ratio	2.00601956

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21115	-0.05921	0.15193
y	10.24152	-9.21132	1.03020
z	6.42243	-5.49137	0.93107
μ [Debye]			3.55059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40410554	Eh
Dispersion correction	-0.00687785	Eh
Final Single Point Energy	-705.34337761	Eh
Nuclear Repulsion	564.84496383	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF9_orca
H	-0.910453	1.196602	-0.682535
O	1.939494	1.903045	0.415717
H	2.531519	2.391158	-0.160930
O	-2.689157	0.132936	1.756074
H	-1.986177	-0.503931	1.576755
H	2.447748	1.117978	0.733409
H	-2.428489	0.580748	2.563346
O	0.010186	0.766784	-0.803329
H	0.748464	1.282872	-0.328292
O	-2.349791	1.626942	-0.459228
H	-2.876940	1.227337	-1.156968
H	-2.604825	1.155679	0.368195
O	3.077859	-0.449488	1.029001
H	2.712581	-0.923358	0.269894
H	2.613628	-0.824500	1.781709
B	-0.002520	-0.744387	-0.573903
F	1.211223	-1.235056	-1.033450
F	-0.120472	-0.991243	0.804226
F	-1.081708	-1.237400	-1.251946

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	1.023187
O2	H6	0.987715
O2	H3	0.959828
O4	H7	0.959256
O4	H5	0.965368
O8	B16	1.528540
O8	H9	1.018362
O10	H12	0.985779
O10	H11	0.961463
O13	H15	0.960580
O13	H14	0.966553
B16	F17	1.387484
B16	F18	1.405023
B16	F19	1.366547

Total SCF energy

	Value	Units
Total Energy	-705.40408028	Eh
Nuclear Repulsion	564.82315128	Eh
Electronic Energy	-1270.22723155	Eh
One Electron Energy	-2103.70972019	Eh
Two Electron Energy	833.48248863	Eh
Potential Energy	-1406.58824521	Eh
Kinetic Energy	701.18416493	Eh
Virial Ratio	2.00601827

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21723	-0.06307	0.15416
y	10.24529	-9.21803	1.02726
z	6.42988	-5.49446	0.93541
μ [Debye]			3.55309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40408028	Eh
Dispersion correction	-0.00687822	Eh
Final Single Point Energy	-705.3433863	Eh
Nuclear Repulsion	564.82315128	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF9_orca
H	-0.909753	1.197024	-0.680808
O	1.939955	1.905214	0.409517
H	2.530381	2.390223	-0.170410
O	-2.686512	0.126049	1.749930
H	-1.980123	-0.507544	1.571106
H	2.448952	1.121676	0.727816
H	-2.430334	0.571468	2.560878
O	0.009082	0.764772	-0.802617
H	0.747652	1.280377	-0.329820
O	-2.347876	1.634455	-0.452980
H	-2.875202	1.239316	-1.152361
H	-2.602521	1.157354	0.370365
O	3.077616	-0.447344	1.035971
H	2.714126	-0.926215	0.279198
H	2.610153	-0.816932	1.789571
B	-0.004338	-0.746827	-0.575315
F	1.207841	-1.238053	-1.035123
F	-0.120851	-0.995300	0.804944
F	-1.086084	-1.236996	-1.252097

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	1.022711
O2	H6	0.987079
O2	H3	0.959245
O4	H7	0.960032
O4	H5	0.965610
O8	B16	1.528652
O8	H9	1.017286
O10	H12	0.985072
O10	H11	0.960907
O13	H15	0.960744
O13	H14	0.966513
B16	F17	1.386400
B16	F18	1.407277
B16	F19	1.366921

Total SCF energy

	Value	Units
Total Energy	-705.40401535	Eh
Nuclear Repulsion	564.70786094	Eh
Electronic Energy	-1270.11187629	Eh
One Electron Energy	-2103.47195235	Eh
Two Electron Energy	833.36007606	Eh
Potential Energy	-1406.58900027	Eh
Kinetic Energy	701.18498491	Eh
Virial Ratio	2.00601700

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23617	-0.07385	0.16232
y	10.26285	-9.23472	1.02814
z	6.43326	-5.50398	0.92928
μ [Debye]			3.54666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40401535	Eh
Dispersion correction	-0.00687733	Eh
Final Single Point Energy	-705.34338995	Eh
Nuclear Repulsion	564.70786094	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF9_orca
H	-0.909413	1.197473	-0.679521
O	1.941573	1.906778	0.404268
H	2.533402	2.387839	-0.178208
O	-2.685935	0.121020	1.747737
H	-1.978384	-0.510551	1.565871
H	2.449162	1.124979	0.728868
H	-2.430144	0.563513	2.559796
O	0.008253	0.763597	-0.802957
H	0.748135	1.279709	-0.332727
O	-2.346639	1.638255	-0.449950
H	-2.876984	1.247318	-1.149917
H	-2.600903	1.158588	0.372671
O	3.076779	-0.445487	1.040377
H	2.716309	-0.927779	0.284566
H	2.607094	-0.812060	1.794006
B	-0.005682	-0.747894	-0.575560
F	1.205621	-1.239496	-1.035471
F	-0.121697	-0.996211	0.805246
F	-1.088385	-1.236877	-1.251321

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	1.022544
O2	H6	0.987027
O2	H3	0.959666
O4	H7	0.959515
O4	H5	0.965705
O8	B16	1.528564
O8	H9	1.017307
O10	H12	0.985614
O10	H11	0.961276
O13	H15	0.960696
O13	H14	0.966330
B16	F17	1.385801
B16	F18	1.407745
B16	F19	1.366749

Total SCF energy

	Value	Units
Total Energy	-705.40398683	Eh
Nuclear Repulsion	564.65260746	Eh
Electronic Energy	-1270.05659428	Eh
One Electron Energy	-2103.36410729	Eh
Two Electron Energy	833.30751301	Eh
Potential Energy	-1406.58781965	Eh
Kinetic Energy	701.18383282	Eh
Virial Ratio	2.00601861

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24995	-0.08125	0.16870
y	10.26921	-9.24146	1.02775
z	6.43243	-5.50480	0.92764
μ [Debye]			3.54510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40398683	Eh
Dispersion correction	-0.00687582	Eh
Final Single Point Energy	-705.34339427	Eh
Nuclear Repulsion	564.65260746	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF9_orca
H	-0.909413	1.197473	-0.679521
O	1.941573	1.906778	0.404268
H	2.533402	2.387839	-0.178208
O	-2.685935	0.121020	1.747737
H	-1.978384	-0.510551	1.565871
H	2.449162	1.124979	0.728868
H	-2.430144	0.563513	2.559796
O	0.008253	0.763597	-0.802957
H	0.748135	1.279709	-0.332727
O	-2.346639	1.638255	-0.449950
H	-2.876984	1.247318	-1.149917
H	-2.600903	1.158588	0.372671
O	3.076779	-0.445487	1.040377
H	2.716309	-0.927779	0.284566
H	2.607094	-0.812060	1.794006
B	-0.005682	-0.747894	-0.575560
F	1.205621	-1.239496	-1.035471
F	-0.121697	-0.996211	0.805246
F	-1.088385	-1.236877	-1.251321

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	1.022544
O2	H6	0.987027
O2	H3	0.959666
O4	H7	0.959515
O4	H5	0.965705
O8	B16	1.528564
O8	H9	1.017307
O10	H12	0.985614
O10	H11	0.961276
O13	H15	0.960696
O13	H14	0.966330
B16	F17	1.385801
B16	F18	1.407745
B16	F19	1.366749

Total SCF energy

	Value	Units
Total Energy	-705.40398310	Eh
Nuclear Repulsion	564.65260746	Eh
Electronic Energy	-1270.05659056	Eh
One Electron Energy	-2103.36391112	Eh
Two Electron Energy	833.30732056	Eh
Potential Energy	-1406.58758045	Eh
Kinetic Energy	701.18359734	Eh
Virial Ratio	2.00601895

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24995	-0.08122	0.16873
y	10.26921	-9.24144	1.02778
z	6.43243	-5.50481	0.92762
μ [Debye]			3.54513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4039831	Eh
Dispersion correction	-0.00687582	Eh
Final Single Point Energy	-705.34339055	Eh
Nuclear Repulsion	564.65260746	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