/7H2O/7H2O-BF3/gas CONF113

Title:	/7H2O/7H2O-BF3/gas CONF113_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496471
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 )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF113_orca
O	0.745788	1.517473	1.341805
H	1.538123	0.955507	1.651703
H	0.902577	1.829337	0.332925
H	2.824693	-0.243067	2.885777
O	2.492954	-1.985077	0.307689
H	2.510496	-1.573510	-0.568403
O	-1.326102	0.094140	1.222434
H	-0.098254	0.939096	1.345667
H	1.583030	-2.286715	0.401063
H	-1.995038	0.142833	1.907454
O	2.723396	0.060048	1.982219
H	2.716224	-0.742439	1.401995
O	-1.499000	2.229271	-1.863570
H	-2.070323	2.884453	-1.460241
H	-1.854881	1.366994	-1.586579
O	1.026722	2.131828	-1.023872
H	1.350525	1.332509	-1.478207
H	0.116593	2.281244	-1.382468
O	1.465237	-0.463799	-1.993334
H	0.635602	-0.787726	-1.603127
H	1.426359	-0.670950	-2.930221
B	-1.698735	-0.842859	0.166069
F	-0.487991	-1.383622	-0.362794
F	-2.504531	-1.840958	0.646483
F	-2.344102	-0.173102	-0.901687

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	H3	1.067558
O1	H2	1.019626
O1	H8	1.023202
H4	O11	0.958414
O5	H9	0.963154
O5	H6	0.968108
O7	H10	0.958696
O7	B22	1.460387
O11	H12	0.990301
O13	H14	0.958305
O13	H15	0.973086
O16	H17	0.974772
O16	H18	0.989571
O19	H21	0.960302
O19	H20	0.972360
B22	F24	1.369783
B22	F23	1.427593
B22	F25	1.416042

Total SCF energy

	Value	Units
Total Energy	-857.97967895	Eh
Nuclear Repulsion	809.08102546	Eh
Electronic Energy	-1667.06070441	Eh
One Electron Energy	-2801.64823751	Eh
Two Electron Energy	1134.58753310	Eh
Potential Energy	-1710.80163740	Eh
Kinetic Energy	852.82195846	Eh
Virial Ratio	2.00604783

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.30724	-15.64177	0.66547
y	9.47321	-9.00375	0.46946
z	0.00449	0.33413	0.33861
μ [Debye]			2.24183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97967895	Eh
Dispersion correction	-0.00993754	Eh
Final Single Point Energy	-857.90051044	Eh
Nuclear Repulsion	809.08102546	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF113_orca
O	0.746550	1.517090	1.341806
H	1.538085	0.954529	1.652081
H	0.904320	1.828946	0.333170
H	2.823185	-0.243713	2.886944
O	2.492242	-1.983166	0.306103
H	2.504068	-1.570080	-0.568629
O	-1.326957	0.096612	1.219630
H	-0.098684	0.939858	1.345147
H	1.584553	-2.289289	0.402402
H	-1.993208	0.142242	1.907630
O	2.723443	0.060430	1.983290
H	2.717228	-0.741200	1.401926
O	-1.498452	2.227076	-1.863280
H	-2.068485	2.884665	-1.461296
H	-1.856412	1.366604	-1.584090
O	1.028240	2.132972	-1.023736
H	1.354441	1.334270	-1.477778
H	0.117429	2.279235	-1.382986
O	1.465571	-0.464953	-1.993393
H	0.635719	-0.785117	-1.600375
H	1.423330	-0.673326	-2.929001
B	-1.698902	-0.843097	0.164011
F	-0.488157	-1.381274	-0.367007
F	-2.499862	-1.844971	0.647206
F	-2.349922	-0.173429	-0.900992

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	H3	1.067470
O1	H2	1.019447
O1	H8	1.023537
H4	O11	0.958667
O5	H9	0.962748
O5	H6	0.967438
O7	H10	0.958810
O7	B22	1.461413
O11	H12	0.990269
O13	H14	0.958620
O13	H15	0.972879
O16	H17	0.974929
O16	H18	0.989965
O19	H21	0.959461
O19	H20	0.972431
B22	F24	1.370681
B22	F23	1.427417
B22	F25	1.416515

Total SCF energy

	Value	Units
Total Energy	-857.97969100	Eh
Nuclear Repulsion	809.04824748	Eh
Electronic Energy	-1667.02793849	Eh
One Electron Energy	-2801.57438458	Eh
Two Electron Energy	1134.54644609	Eh
Potential Energy	-1710.79858408	Eh
Kinetic Energy	852.81889307	Eh
Virial Ratio	2.00605146

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.30850	-15.64628	0.66222
y	9.47560	-9.00749	0.46811
z	0.02165	0.32522	0.34686
μ [Debye]			2.24194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.979691	Eh
Dispersion correction	-0.00993967	Eh
Final Single Point Energy	-857.90053423	Eh
Nuclear Repulsion	809.04824748	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF113_orca
O	0.748350	1.516175	1.341811
H	1.540919	0.955259	1.652019
H	0.906390	1.831197	0.334736
H	2.818253	-0.244352	2.890907
O	2.489485	-1.976477	0.300408
H	2.484379	-1.561513	-0.573130
O	-1.329942	0.105535	1.211025
H	-0.097733	0.938568	1.343006
H	1.589178	-2.299561	0.405775
H	-1.986842	0.140042	1.909071
O	2.723319	0.060861	1.986737
H	2.716171	-0.739807	1.404459
O	-1.494813	2.219503	-1.860984
H	-2.061433	2.883465	-1.463538
H	-1.860254	1.363466	-1.578415
O	1.033168	2.136985	-1.023376
H	1.364581	1.341326	-1.478890
H	0.120500	2.276085	-1.382853
O	1.463834	-0.466962	-1.990721
H	0.633381	-0.780159	-1.592610
H	1.417878	-0.683350	-2.923343
B	-1.699790	-0.842214	0.158064
F	-0.489126	-1.369044	-0.381786
F	-2.481455	-1.858506	0.649040
F	-2.369036	-0.175615	-0.898636

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	H3	1.066966
O1	H2	1.019324
O1	H8	1.024445
H4	O11	0.959005
O5	H9	0.962309
O5	H6	0.967104
O7	H10	0.959154
O7	B22	1.464153
O11	H12	0.990034
O13	H14	0.959097
O13	H15	0.972724
O16	H17	0.974885
O16	H18	0.990725
O19	H21	0.958499
O19	H20	0.972747
B22	F24	1.372919
B22	F23	1.426427
B22	F25	1.417342

Total SCF energy

	Value	Units
Total Energy	-857.97970579	Eh
Nuclear Repulsion	809.19448856	Eh
Electronic Energy	-1667.17419436	Eh
One Electron Energy	-2801.86125200	Eh
Two Electron Energy	1134.68705765	Eh
Potential Energy	-1710.78986760	Eh
Kinetic Energy	852.81016180	Eh
Virial Ratio	2.00606178

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.31045	-15.65925	0.65120
y	9.46732	-9.01073	0.45659
z	0.07315	0.29606	0.36921
μ [Debye]			2.22875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97970579	Eh
Dispersion correction	-0.00994824	Eh
Final Single Point Energy	-857.90051214	Eh
Nuclear Repulsion	809.19448856	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF113_orca
O	0.748360	1.516518	1.341117
H	1.538544	0.953129	1.653388
H	0.909440	1.829552	0.334194
H	2.816699	-0.246478	2.890979
O	2.489032	-1.976256	0.299912
H	2.478977	-1.558640	-0.572911
O	-1.330589	0.107240	1.210189
H	-0.099994	0.941993	1.341567
H	1.590461	-2.303521	0.407977
H	-1.985382	0.138157	1.910219
O	2.722414	0.060656	1.987545
H	2.717377	-0.738418	1.402970
O	-1.494224	2.218270	-1.860380
H	-2.060269	2.882672	-1.463344
H	-1.860472	1.362440	-1.578065
O	1.033718	2.138074	-1.024083
H	1.365513	1.343070	-1.479979
H	0.120623	2.275673	-1.382511
O	1.464261	-0.468291	-1.990177
H	0.631683	-0.775313	-1.590849
H	1.417188	-0.688052	-2.922386
B	-1.699122	-0.841087	0.157462
F	-0.487930	-1.362995	-0.385457
F	-2.474852	-1.861399	0.648546
F	-2.372092	-0.176085	-0.897142

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	H3	1.066692
O1	H2	1.019466
O1	H8	1.024590
H4	O11	0.958861
O5	H9	0.962398
O5	H6	0.967638
O7	H10	0.959037
O7	B22	1.464027
O11	H12	0.990087
O13	H14	0.958892
O13	H15	0.972771
O16	H17	0.974659
O16	H18	0.990528
O19	H21	0.958918
O19	H20	0.973094
B22	F24	1.372573
B22	F23	1.426231
B22	F25	1.416794

Total SCF energy

	Value	Units
Total Energy	-857.97975147	Eh
Nuclear Repulsion	809.36785385	Eh
Electronic Energy	-1667.34760532	Eh
One Electron Energy	-2802.20390486	Eh
Two Electron Energy	1134.85629953	Eh
Potential Energy	-1710.79219229	Eh
Kinetic Energy	852.81244082	Eh
Virial Ratio	2.00605914

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.29659	-15.65459	0.64201
y	9.45644	-9.00371	0.45274
z	0.08316	0.29289	0.37605
μ [Debye]			2.21378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97975147	Eh
Dispersion correction	-0.00995254	Eh
Final Single Point Energy	-857.90050935	Eh
Nuclear Repulsion	809.36785385	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF113_orca
O	0.747355	1.517278	1.340496
H	1.538068	0.954023	1.652515
H	0.907935	1.830888	0.334043
H	2.814526	-0.248103	2.890256
O	2.489224	-1.977106	0.298997
H	2.474416	-1.556898	-0.573262
O	-1.331403	0.107865	1.211706
H	-0.100612	0.942341	1.340988
H	1.592261	-2.308078	0.409619
H	-1.985170	0.135559	1.912425
O	2.720425	0.059357	1.987161
H	2.714823	-0.739566	1.402311
O	-1.494387	2.218399	-1.859955
H	-2.060002	2.882263	-1.462207
H	-1.860361	1.362081	-1.578677
O	1.033443	2.138789	-1.025132
H	1.366287	1.344375	-1.480695
H	0.120857	2.275444	-1.384176
O	1.464498	-0.468482	-1.989773
H	0.631214	-0.773527	-1.589633
H	1.418595	-0.693547	-2.921429
B	-1.697562	-0.839069	0.158155
F	-0.484763	-1.355138	-0.386879
F	-2.468348	-1.862624	0.646918
F	-2.371954	-0.175616	-0.894974

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	H3	1.066342
O1	H2	1.019725
O1	H8	1.024500
H4	O11	0.958628
O5	H9	0.962456
O5	H6	0.968313
O7	H10	0.958742
O7	B22	1.463122
O11	H12	0.990131
O13	H14	0.958561
O13	H15	0.972797
O16	H17	0.974380
O16	H18	0.990152
O19	H21	0.959554
O19	H20	0.973410
B22	F24	1.371373
B22	F23	1.426279
B22	F25	1.415647

Total SCF energy

	Value	Units
Total Energy	-857.97983991	Eh
Nuclear Repulsion	809.67153722	Eh
Electronic Energy	-1667.65137713	Eh
One Electron Energy	-2802.81074117	Eh
Two Electron Energy	1135.15936404	Eh
Potential Energy	-1710.79878802	Eh
Kinetic Energy	852.81894811	Eh
Virial Ratio	2.00605157

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.27245	-15.63994	0.63251
y	9.43259	-8.98782	0.44477
z	0.08514	0.29675	0.38189
μ [Debye]			2.19205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97983991	Eh
Dispersion correction	-0.00995691	Eh
Final Single Point Energy	-857.90051046	Eh
Nuclear Repulsion	809.67153722	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF113_orca
O	0.747355	1.517278	1.340496
H	1.538068	0.954023	1.652515
H	0.907935	1.830888	0.334043
H	2.814526	-0.248103	2.890256
O	2.489224	-1.977106	0.298997
H	2.474416	-1.556898	-0.573262
O	-1.331403	0.107865	1.211706
H	-0.100612	0.942341	1.340988
H	1.592261	-2.308078	0.409619
H	-1.985170	0.135559	1.912425
O	2.720425	0.059357	1.987161
H	2.714823	-0.739566	1.402311
O	-1.494387	2.218399	-1.859955
H	-2.060002	2.882263	-1.462207
H	-1.860361	1.362081	-1.578677
O	1.033443	2.138789	-1.025132
H	1.366287	1.344375	-1.480695
H	0.120857	2.275444	-1.384176
O	1.464498	-0.468482	-1.989773
H	0.631214	-0.773527	-1.589633
H	1.418595	-0.693547	-2.921429
B	-1.697562	-0.839069	0.158155
F	-0.484763	-1.355138	-0.386879
F	-2.468348	-1.862624	0.646918
F	-2.371954	-0.175616	-0.894974

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	H3	1.066342
O1	H2	1.019725
O1	H8	1.024500
H4	O11	0.958628
O5	H9	0.962456
O5	H6	0.968313
O7	H10	0.958742
O7	B22	1.463122
O11	H12	0.990131
O13	H14	0.958561
O13	H15	0.972797
O16	H17	0.974380
O16	H18	0.990152
O19	H21	0.959554
O19	H20	0.973410
B22	F24	1.371373
B22	F23	1.426279
B22	F25	1.415647

Total SCF energy

	Value	Units
Total Energy	-857.97984494	Eh
Nuclear Repulsion	809.67153722	Eh
Electronic Energy	-1667.65138216	Eh
One Electron Energy	-2802.81121439	Eh
Two Electron Energy	1135.15983222	Eh
Potential Energy	-1710.79919243	Eh
Kinetic Energy	852.81934749	Eh
Virial Ratio	2.00605110

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.27245	-15.63985	0.63260
y	9.43259	-8.98778	0.44481
z	0.08514	0.29676	0.38190
μ [Debye]			2.19226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97984494	Eh
Dispersion correction	-0.00995691	Eh
Final Single Point Energy	-857.90051549	Eh
Nuclear Repulsion	809.67153722	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