/7H2O/7H2O-BF3/gas CONF14

Title:	/7H2O/7H2O-BF3/gas CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496515
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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]

25
/7H2O/7H2O-BF3/gas CONF14_orca
O	-0.009237	2.227512	0.836097
H	0.646554	1.902439	1.544422
H	0.517913	2.276645	-0.103427
H	2.260040	0.740461	1.781764
O	2.707157	0.030896	0.072953
H	1.933337	-0.545615	-0.039109
O	-1.506613	0.188162	0.436317
H	-0.683078	1.472685	0.727013
H	3.482038	-0.515630	-0.070422
H	-2.381801	0.194766	0.833532
O	1.649997	1.113618	2.442900
H	1.144633	0.355493	2.760486
O	-0.814967	0.921845	-2.568730
H	-0.673360	0.001420	-2.865519
H	-1.407792	0.821973	-1.816063
O	1.149477	2.153796	-1.325903
H	1.888842	1.544420	-1.194127
H	0.490458	1.692572	-1.919647
O	-0.579233	-1.825312	-2.905211
H	-1.447263	-2.230197	-2.873977
H	-0.226767	-1.939467	-2.016568
B	-0.830237	-1.100395	0.680658
F	-0.311931	-1.162005	1.974688
F	-1.663344	-2.163027	0.422049
F	0.276797	-1.149807	-0.231946

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.018557
O1	H3	1.078428
O1	H8	1.017706
H4	O11	0.973909
O5	H6	0.971453
O5	H9	0.959003
O7	H10	0.961133
O7	B22	1.475658
O11	H12	0.964887
O13	H14	0.977404
O13	H15	0.963288
O16	H17	0.967143
O16	H18	0.999783
O19	H21	0.962782
O19	H20	0.958323
B22	F24	1.374821
B22	F23	1.395332
B22	F25	1.435553

Total SCF energy

	Value	Units
Total Energy	-857.98089940	Eh
Nuclear Repulsion	827.54812953	Eh
Electronic Energy	-1685.52902893	Eh
One Electron Energy	-2837.91419964	Eh
Two Electron Energy	1152.38517071	Eh
Potential Energy	-1710.76036316	Eh
Kinetic Energy	852.77946377	Eh
Virial Ratio	2.00609939

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.14614	-6.66008	0.48606
y	11.17108	-11.45710	-0.28603
z	-7.24208	7.31146	0.06938
μ [Debye]			1.44432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9808994	Eh
Dispersion correction	-0.01068119	Eh
Final Single Point Energy	-857.90005991	Eh
Nuclear Repulsion	827.54812953	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF14_orca
O	-0.009320	2.227335	0.835221
H	0.647709	1.902919	1.542926
H	0.516329	2.276275	-0.105095
H	2.260003	0.741290	1.781269
O	2.706294	0.031153	0.073325
H	1.932928	-0.545894	-0.038460
O	-1.506678	0.187080	0.437965
H	-0.682565	1.472209	0.728155
H	3.481583	-0.514982	-0.069634
H	-2.382386	0.193414	0.833891
O	1.650157	1.114476	2.442702
H	1.145566	0.356399	2.761491
O	-0.814497	0.922625	-2.569222
H	-0.675692	0.001820	-2.865724
H	-1.408502	0.824900	-1.817441
O	1.150669	2.152894	-1.326416
H	1.889285	1.542568	-1.193641
H	0.491592	1.692804	-1.921026
O	-0.578841	-1.824350	-2.906720
H	-1.448131	-2.229072	-2.873522
H	-0.223856	-1.939091	-2.018422
B	-0.830034	-1.101498	0.681935
F	-0.313043	-1.164081	1.976383
F	-1.663912	-2.163590	0.422240
F	0.276963	-1.150344	-0.229968

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.018714
O1	H3	1.078377
O1	H8	1.017319
H4	O11	0.973999
O5	H6	0.971377
O5	H9	0.959048
O7	H10	0.961073
O7	B22	1.475738
O11	H12	0.964842
O13	H14	0.977273
O13	H15	0.963103
O16	H17	0.967306
O16	H18	0.999813
O19	H21	0.963459
O19	H20	0.959462
B22	F24	1.375076
B22	F23	1.395275
B22	F25	1.435059

Total SCF energy

	Value	Units
Total Energy	-857.98086258	Eh
Nuclear Repulsion	827.43575340	Eh
Electronic Energy	-1685.41661598	Eh
One Electron Energy	-2837.69568046	Eh
Two Electron Energy	1152.27906449	Eh
Potential Energy	-1710.75780232	Eh
Kinetic Energy	852.77693974	Eh
Virial Ratio	2.00610233

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.14787	-6.65959	0.48828
y	11.18112	-11.46473	-0.28361
z	-7.25295	7.31987	0.06692
μ [Debye]			1.44533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98086258	Eh
Dispersion correction	-0.01067798	Eh
Final Single Point Energy	-857.90006853	Eh
Nuclear Repulsion	827.4357534	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF14_orca
O	-0.009251	2.227064	0.832788
H	0.645251	1.902655	1.543174
H	0.519621	2.273711	-0.105615
H	2.259580	0.742516	1.779709
O	2.704686	0.031358	0.074026
H	1.931743	-0.546531	-0.036303
O	-1.506742	0.184856	0.441297
H	-0.682811	1.472896	0.726265
H	3.480487	-0.514341	-0.068059
H	-2.383106	0.190585	0.835546
O	1.650595	1.116827	2.441474
H	1.147590	0.359325	2.763988
O	-0.815584	0.924807	-2.571189
H	-0.676664	0.003397	-2.865562
H	-1.409629	0.829189	-1.819464
O	1.152025	2.151512	-1.328523
H	1.890339	1.540803	-1.194737
H	0.492661	1.691639	-1.922927
O	-0.579105	-1.821469	-2.909236
H	-1.449049	-2.226771	-2.872178
H	-0.219679	-1.937542	-2.022271
B	-0.829746	-1.103849	0.684347
F	-0.313783	-1.168182	1.979002
F	-1.664727	-2.165388	0.423276
F	0.276928	-1.151783	-0.226655

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.018952
O1	H3	1.078184
O1	H8	1.016759
H4	O11	0.974117
O5	H6	0.971375
O5	H9	0.959084
O7	H10	0.960978
O7	B22	1.475858
O11	H12	0.964800
O13	H14	0.977216
O13	H15	0.962872
O16	H17	0.967456
O16	H18	0.999780
O19	H21	0.964037
O19	H20	0.960440
B22	F24	1.375579
B22	F23	1.395166
B22	F25	1.434207

Total SCF energy

	Value	Units
Total Energy	-857.98075997	Eh
Nuclear Repulsion	827.21621526	Eh
Electronic Energy	-1685.19697522	Eh
One Electron Energy	-2837.25957446	Eh
Two Electron Energy	1152.06259924	Eh
Potential Energy	-1710.75446604	Eh
Kinetic Energy	852.77370607	Eh
Virial Ratio	2.00610602

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.15359	-6.65710	0.49649
y	11.20030	-11.48224	-0.28194
z	-7.26711	7.33618	0.06907
μ [Debye]			1.46184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98075997	Eh
Dispersion correction	-0.01067231	Eh
Final Single Point Energy	-857.90006904	Eh
Nuclear Repulsion	827.21621526	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF14_orca
O	-0.009129	2.226887	0.832283
H	0.647504	1.903246	1.541025
H	0.517134	2.274360	-0.107500
H	2.258965	0.742533	1.779687
O	2.704273	0.031162	0.074805
H	1.931240	-0.546724	-0.035548
O	-1.506597	0.184227	0.441976
H	-0.682370	1.472170	0.727480
H	3.480105	-0.514451	-0.067272
H	-2.382943	0.189623	0.836278
O	1.650100	1.117137	2.441402
H	1.147145	0.359852	2.764471
O	-0.815551	0.925412	-2.571640
H	-0.677055	0.003882	-2.866144
H	-1.410332	0.830276	-1.820338
O	1.152812	2.150847	-1.328709
H	1.890060	1.539064	-1.194319
H	0.493220	1.692129	-1.923693
O	-0.578930	-1.820212	-2.909175
H	-1.448444	-2.225032	-2.871676
H	-0.219490	-1.937163	-2.022764
B	-0.829582	-1.104469	0.684817
F	-0.312868	-1.168927	1.979152
F	-1.664484	-2.166243	0.423985
F	0.276850	-1.152294	-0.226425

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.018934
O1	H3	1.078146
O1	H8	1.016777
H4	O11	0.974121
O5	H6	0.971447
O5	H9	0.959059
O7	H10	0.960982
O7	B22	1.475825
O11	H12	0.964789
O13	H14	0.977308
O13	H15	0.962949
O16	H17	0.967406
O16	H18	0.999745
O19	H21	0.963638
O19	H20	0.959865
B22	F24	1.375667
B22	F23	1.395153
B22	F25	1.434169

Total SCF energy

	Value	Units
Total Energy	-857.98080363	Eh
Nuclear Repulsion	827.21981502	Eh
Electronic Energy	-1685.20061866	Eh
One Electron Energy	-2837.26820430	Eh
Two Electron Energy	1152.06758564	Eh
Potential Energy	-1710.75763231	Eh
Kinetic Energy	852.77682868	Eh
Virial Ratio	2.00610239

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.14965	-6.65506	0.49460
y	11.20665	-11.48740	-0.28075
z	-7.27167	7.33869	0.06702
μ [Debye]			1.45558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98080363	Eh
Dispersion correction	-0.01067206	Eh
Final Single Point Energy	-857.90011335	Eh
Nuclear Repulsion	827.21981502	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF14_orca
O	-0.009043	2.226688	0.832226
H	0.646375	1.902757	1.541922
H	0.518527	2.274098	-0.106796
H	2.258695	0.743102	1.779649
O	2.704356	0.030619	0.075270
H	1.931191	-0.547016	-0.035570
O	-1.506314	0.184167	0.441367
H	-0.682646	1.472232	0.726080
H	3.480083	-0.515132	-0.066686
H	-2.382439	0.189566	0.836274
O	1.649625	1.116994	2.441562
H	1.146934	0.359227	2.763869
O	-0.815990	0.925332	-2.571405
H	-0.678133	0.003993	-2.866988
H	-1.410618	0.829611	-1.819945
O	1.152606	2.150932	-1.328822
H	1.890904	1.540194	-1.196072
H	0.492783	1.691634	-1.923049
O	-0.578253	-1.820248	-2.908419
H	-1.447631	-2.224359	-2.872100
H	-0.221075	-1.935872	-2.021269
B	-0.829305	-1.104328	0.684661
F	-0.312350	-1.168007	1.978990
F	-1.663849	-2.166339	0.424398
F	0.277200	-1.152554	-0.226987

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.018907
O1	H3	1.078119
O1	H8	1.016962
H4	O11	0.974110
O5	H6	0.971459
O5	H9	0.959035
O7	H10	0.961028
O7	B22	1.475721
O11	H12	0.964775
O13	H14	0.977364
O13	H15	0.963035
O16	H17	0.967320
O16	H18	0.999713
O19	H21	0.963317
O19	H20	0.959397
B22	F24	1.375525
B22	F23	1.395201
B22	F25	1.434497

Total SCF energy

	Value	Units
Total Energy	-857.98076903	Eh
Nuclear Repulsion	827.27221626	Eh
Electronic Energy	-1685.25298529	Eh
One Electron Energy	-2837.37021430	Eh
Two Electron Energy	1152.11722901	Eh
Potential Energy	-1710.75803161	Eh
Kinetic Energy	852.77726258	Eh
Virial Ratio	2.00610184

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.14487	-6.65298	0.49190
y	11.20642	-11.48575	-0.27934
z	-7.27187	7.33802	0.06616
μ [Debye]			1.44764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98076903	Eh
Dispersion correction	-0.01067335	Eh
Final Single Point Energy	-857.90005961	Eh
Nuclear Repulsion	827.27221626	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF14_orca
O	-0.009079	2.226516	0.831601
H	0.646364	1.902988	1.541547
H	0.518589	2.273656	-0.107314
H	2.258401	0.742596	1.779405
O	2.704017	0.030469	0.075431
H	1.930930	-0.547435	-0.034604
O	-1.506044	0.183536	0.441921
H	-0.682479	1.471875	0.725999
H	3.479843	-0.515355	-0.065738
H	-2.382308	0.188722	0.836509
O	1.649853	1.117809	2.441086
H	1.146958	0.360780	2.764825
O	-0.816536	0.926161	-2.572135
H	-0.677621	0.004542	-2.866321
H	-1.411136	0.830939	-1.820631
O	1.152864	2.150574	-1.329389
H	1.890373	1.538981	-1.196177
H	0.492815	1.692149	-1.924019
O	-0.579195	-1.818746	-2.908707
H	-1.448141	-2.223940	-2.870251
H	-0.219000	-1.935386	-2.022744
B	-0.829092	-1.105015	0.684937
F	-0.312478	-1.169226	1.979370
F	-1.663775	-2.166823	0.424141
F	0.277513	-1.153071	-0.226595

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.018970
O1	H3	1.078062
O1	H8	1.016908
H4	O11	0.974134
O5	H6	0.971465
O5	H9	0.959040
O7	H10	0.961023
O7	B22	1.475698
O11	H12	0.964781
O13	H14	0.977356
O13	H15	0.963003
O16	H17	0.967322
O16	H18	0.999701
O19	H21	0.963471
O19	H20	0.959546
B22	F24	1.375553
B22	F23	1.395195
B22	F25	1.434495

Total SCF energy

	Value	Units
Total Energy	-857.98075368	Eh
Nuclear Repulsion	827.23703616	Eh
Electronic Energy	-1685.21778984	Eh
One Electron Energy	-2837.30046991	Eh
Two Electron Energy	1152.08268007	Eh
Potential Energy	-1710.75770574	Eh
Kinetic Energy	852.77695206	Eh
Virial Ratio	2.00610218

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.14555	-6.65114	0.49442
y	11.21099	-11.49217	-0.28118
z	-7.27061	7.34048	0.06987
μ [Debye]			1.45659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98075368	Eh
Dispersion correction	-0.01067256	Eh
Final Single Point Energy	-857.90006328	Eh
Nuclear Repulsion	827.23703616	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF14_orca
O	-0.009079	2.226516	0.831601
H	0.646364	1.902988	1.541547
H	0.518589	2.273656	-0.107314
H	2.258401	0.742596	1.779405
O	2.704017	0.030469	0.075431
H	1.930930	-0.547435	-0.034604
O	-1.506044	0.183536	0.441921
H	-0.682479	1.471875	0.725999
H	3.479843	-0.515355	-0.065738
H	-2.382308	0.188722	0.836509
O	1.649853	1.117809	2.441086
H	1.146958	0.360780	2.764825
O	-0.816536	0.926161	-2.572135
H	-0.677621	0.004542	-2.866321
H	-1.411136	0.830939	-1.820631
O	1.152864	2.150574	-1.329389
H	1.890373	1.538981	-1.196177
H	0.492815	1.692149	-1.924019
O	-0.579195	-1.818746	-2.908707
H	-1.448141	-2.223940	-2.870251
H	-0.219000	-1.935386	-2.022744
B	-0.829092	-1.105015	0.684937
F	-0.312478	-1.169226	1.979370
F	-1.663775	-2.166823	0.424141
F	0.277513	-1.153071	-0.226595

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.018970
O1	H3	1.078062
O1	H8	1.016908
H4	O11	0.974134
O5	H6	0.971465
O5	H9	0.959040
O7	H10	0.961023
O7	B22	1.475698
O11	H12	0.964781
O13	H14	0.977356
O13	H15	0.963003
O16	H17	0.967322
O16	H18	0.999701
O19	H21	0.963471
O19	H20	0.959546
B22	F24	1.375553
B22	F23	1.395195
B22	F25	1.434495

Total SCF energy

	Value	Units
Total Energy	-857.98075908	Eh
Nuclear Repulsion	827.23703616	Eh
Electronic Energy	-1685.21779524	Eh
One Electron Energy	-2837.30052884	Eh
Two Electron Energy	1152.08273360	Eh
Potential Energy	-1710.75769286	Eh
Kinetic Energy	852.77693378	Eh
Virial Ratio	2.00610221

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.14555	-6.65124	0.49431
y	11.21099	-11.49216	-0.28118
z	-7.27061	7.34029	0.06968
μ [Debye]			1.45630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98075908	Eh
Dispersion correction	-0.01067256	Eh
Final Single Point Energy	-857.90006868	Eh
Nuclear Repulsion	827.23703616	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