/7H2O/7H2O-BF3/gas CONF26

Title:	/7H2O/7H2O-BF3/gas CONF26_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496543
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 CONF26_orca
O	1.215867	1.642722	0.767997
H	1.914129	0.917520	1.020079
H	1.256852	1.761359	-0.292252
H	2.798903	-0.737194	0.405162
O	0.798762	-1.630614	2.623732
H	0.511239	-2.474994	2.269740
O	-0.937276	0.338103	1.378634
H	0.323652	1.238435	1.008484
H	0.087089	-1.015074	2.390605
H	-1.584913	0.771632	1.942742
O	2.738632	-0.301998	1.267054
H	2.167874	-0.883403	1.820462
O	-1.060503	1.764418	-2.749476
H	-1.526864	2.600495	-2.809607
H	-1.553680	1.232008	-2.103723
O	1.362968	1.752708	-1.687496
H	1.695381	0.864065	-1.900816
H	0.481779	1.830181	-2.136340
O	1.899437	-1.020630	-1.465326
H	0.993722	-1.162209	-1.143194
H	2.056769	-1.687347	-2.136668
B	-1.604906	-0.417838	0.296275
F	-2.182632	0.474586	-0.631965
F	-0.589958	-1.151830	-0.359733
F	-2.560893	-1.263052	0.799247

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	1.067653
O1	H2	1.037802
O1	H8	1.008628
H4	O11	0.967412
O5	H6	0.959665
O5	H9	0.969390
O7	H10	0.962081
O7	B22	1.479418
O11	H12	0.984915
O13	H14	0.959236
O13	H15	0.971432
O16	H17	0.972466
O16	H18	0.991946
O19	H21	0.959148
O19	H20	0.971665
B22	F25	1.371597
B22	F24	1.413934
B22	F23	1.411318

Total SCF energy

	Value	Units
Total Energy	-857.98377406	Eh
Nuclear Repulsion	821.20810395	Eh
Electronic Energy	-1679.19187801	Eh
One Electron Energy	-2825.51216750	Eh
Two Electron Energy	1146.32028949	Eh
Potential Energy	-1710.78206574	Eh
Kinetic Energy	852.79829167	Eh
Virial Ratio	2.00608055

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.90624	-15.59131	0.31493
y	5.07460	-5.05039	0.02420
z	-1.60752	0.97418	-0.63334
μ [Debye]			1.79892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98377406	Eh
Dispersion correction	-0.01046349	Eh
Final Single Point Energy	-857.90200343	Eh
Nuclear Repulsion	821.20810395	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF26_orca
O	1.215875	1.642199	0.768236
H	1.914259	0.916432	1.019497
H	1.256341	1.761586	-0.291826
H	2.797613	-0.737066	0.404363
O	0.798592	-1.630089	2.623835
H	0.510035	-2.474375	2.270874
O	-0.937084	0.337399	1.379915
H	0.323865	1.238474	1.009219
H	0.087457	-1.013692	2.391151
H	-1.584239	0.771648	1.943216
O	2.737816	-0.302763	1.266835
H	2.166435	-0.884177	1.819697
O	-1.059948	1.764178	-2.749854
H	-1.527026	2.599307	-2.811976
H	-1.553122	1.232240	-2.104149
O	1.363661	1.754422	-1.687324
H	1.695668	0.865912	-1.900935
H	0.482898	1.832273	-2.136752
O	1.899072	-1.021257	-1.464723
H	0.991908	-1.160247	-1.146959
H	2.056960	-1.687437	-2.136177
B	-1.604082	-0.419361	0.296978
F	-2.181431	0.473519	-0.630912
F	-0.589167	-1.153389	-0.358859
F	-2.560933	-1.263678	0.800238

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	1.067531
O1	H2	1.038080
O1	H8	1.008339
H4	O11	0.967498
O5	H6	0.959513
O5	H9	0.969433
O7	H10	0.961608
O7	B22	1.479975
O11	H12	0.984975
O13	H14	0.958886
O13	H15	0.971140
O16	H17	0.972270
O16	H18	0.991862
O19	H21	0.958945
O19	H20	0.971205
B22	F25	1.371753
B22	F24	1.413850
B22	F23	1.411222

Total SCF energy

	Value	Units
Total Energy	-857.98376695	Eh
Nuclear Repulsion	821.20781053	Eh
Electronic Energy	-1679.19157748	Eh
One Electron Energy	-2825.50921317	Eh
Two Electron Energy	1146.31763569	Eh
Potential Energy	-1710.78408182	Eh
Kinetic Energy	852.80031486	Eh
Virial Ratio	2.00607815

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.89887	-15.58620	0.31267
y	5.08796	-5.05893	0.02902
z	-1.62015	0.97867	-0.64148
μ [Debye]			1.81538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98376695	Eh
Dispersion correction	-0.01046362	Eh
Final Single Point Energy	-857.90200587	Eh
Nuclear Repulsion	821.20781053	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF26_orca
O	1.216073	1.640600	0.769485
H	1.914006	0.912679	1.019677
H	1.257687	1.763473	-0.289577
H	2.791219	-0.738927	0.401086
O	0.798043	-1.627884	2.624732
H	0.507660	-2.472310	2.274281
O	-0.936096	0.334634	1.383886
H	0.324013	1.238169	1.009586
H	0.087794	-1.009989	2.392728
H	-1.582095	0.770787	1.945685
O	2.734792	-0.305534	1.264480
H	2.162612	-0.885936	1.818136
O	-1.058335	1.763109	-2.752078
H	-1.528255	2.595561	-2.819953
H	-1.551023	1.232073	-2.106185
O	1.365256	1.760979	-1.686638
H	1.698616	0.874220	-1.903295
H	0.485130	1.838397	-2.136760
O	1.895740	-1.018357	-1.469084
H	0.991111	-1.161701	-1.148559
H	2.057205	-1.688468	-2.135294
B	-1.602474	-0.422712	0.299059
F	-2.178380	0.471411	-0.628131
F	-0.587755	-1.156792	-0.356176
F	-2.561135	-1.265394	0.802495

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	1.066978
O1	H2	1.039026
O1	H8	1.007656
H4	O11	0.967710
O5	H6	0.959267
O5	H9	0.969574
O7	H10	0.960813
O7	B22	1.481378
O11	H12	0.985287
O13	H14	0.958336
O13	H15	0.970525
O16	H17	0.971808
O16	H18	0.991577
O19	H21	0.958622
O19	H20	0.970380
B22	F25	1.372076
B22	F24	1.413457
B22	F23	1.410959

Total SCF energy

	Value	Units
Total Energy	-857.98375401	Eh
Nuclear Repulsion	821.18825330	Eh
Electronic Energy	-1679.17200731	Eh
One Electron Energy	-2825.47248117	Eh
Two Electron Energy	1146.30047386	Eh
Potential Energy	-1710.78825509	Eh
Kinetic Energy	852.80450108	Eh
Virial Ratio	2.00607320

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.88777	-15.57381	0.31395
y	5.10949	-5.07984	0.02966
z	-1.64248	0.99441	-0.64808
μ [Debye]			1.83195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98375401	Eh
Dispersion correction	-0.01046268	Eh
Final Single Point Energy	-857.90201248	Eh
Nuclear Repulsion	821.1882533	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF26_orca
O	1.216504	1.640017	0.770102
H	1.914266	0.910964	1.019251
H	1.257374	1.764125	-0.288409
H	2.788227	-0.740482	0.399178
O	0.797828	-1.626571	2.625521
H	0.507061	-2.471584	2.276628
O	-0.935427	0.333209	1.385742
H	0.324473	1.237913	1.010733
H	0.087381	-1.008882	2.393179
H	-1.581512	0.769899	1.947432
O	2.733115	-0.307033	1.262646
H	2.161055	-0.887023	1.817195
O	-1.057403	1.762454	-2.753603
H	-1.529629	2.593597	-2.824062
H	-1.549546	1.231161	-2.107487
O	1.365984	1.763691	-1.686262
H	1.699744	0.877393	-1.904169
H	0.485970	1.840811	-2.136389
O	1.896135	-1.018362	-1.468973
H	0.989822	-1.159263	-1.151423
H	2.057837	-1.688292	-2.135426
B	-1.602234	-0.423260	0.300248
F	-2.177131	0.471137	-0.627146
F	-0.587388	-1.157553	-0.354095
F	-2.561100	-1.265965	0.803175

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	1.066545
O1	H2	1.039454
O1	H8	1.007626
H4	O11	0.967725
O5	H6	0.959332
O5	H9	0.969669
O7	H10	0.961051
O7	B22	1.481612
O11	H12	0.985477
O13	H14	0.958520
O13	H15	0.970537
O16	H17	0.971804
O16	H18	0.991457
O19	H21	0.958704
O19	H20	0.970615
B22	F25	1.372046
B22	F24	1.413246
B22	F23	1.410855

Total SCF energy

	Value	Units
Total Energy	-857.98377843	Eh
Nuclear Repulsion	821.18537796	Eh
Electronic Energy	-1679.16915638	Eh
One Electron Energy	-2825.47008800	Eh
Two Electron Energy	1146.30093161	Eh
Potential Energy	-1710.78713929	Eh
Kinetic Energy	852.80336086	Eh
Virial Ratio	2.00607457

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.88056	-15.57070	0.30987
y	5.11538	-5.08361	0.03177
z	-1.65609	1.00269	-0.65340
μ [Debye]			1.83988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98377843	Eh
Dispersion correction	-0.01046268	Eh
Final Single Point Energy	-857.90201714	Eh
Nuclear Repulsion	821.18537796	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF26_orca
O	1.218165	1.638672	0.772292
H	1.915177	0.906005	1.017897
H	1.257407	1.766391	-0.284482
H	2.780675	-0.744297	0.394056
O	0.796942	-1.623883	2.629305
H	0.506293	-2.470360	2.283267
O	-0.934238	0.331098	1.389677
H	0.325881	1.237053	1.013558
H	0.086655	-1.007068	2.392898
H	-1.581333	0.767348	1.951967
O	2.728615	-0.311314	1.258034
H	2.156544	-0.890353	1.814227
O	-1.055768	1.759009	-2.757539
H	-1.532631	2.587584	-2.834375
H	-1.547442	1.228356	-2.110209
O	1.366810	1.770495	-1.685132
H	1.703581	0.886008	-1.905935
H	0.487203	1.845314	-2.135910
O	1.897575	-1.017034	-1.470514
H	0.989167	-1.155033	-1.155299
H	2.059419	-1.687660	-2.136675
B	-1.601631	-0.422944	0.302991
F	-2.175192	0.472420	-0.623937
F	-0.586416	-1.156909	-0.350704
F	-2.560059	-1.266776	0.804121

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	1.065187
O1	H2	1.040648
O1	H8	1.007808
H4	O11	0.967803
O5	H6	0.959553
O5	H9	0.969978
O7	H10	0.961882
O7	B22	1.481512
O11	H12	0.985851
O13	H14	0.959082
O13	H15	0.970758
O16	H17	0.971847
O16	H18	0.991215
O19	H21	0.959012
O19	H20	0.971396
B22	F25	1.371775
B22	F24	1.413040
B22	F23	1.410618

Total SCF energy

	Value	Units
Total Energy	-857.98383838	Eh
Nuclear Repulsion	821.17496175	Eh
Electronic Energy	-1679.15880013	Eh
One Electron Energy	-2825.45405517	Eh
Two Electron Energy	1146.29525503	Eh
Potential Energy	-1710.78183054	Eh
Kinetic Energy	852.79799216	Eh
Virial Ratio	2.00608098

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.86603	-15.56204	0.30399
y	5.11223	-5.08155	0.03069
z	-1.68454	1.02310	-0.66144
μ [Debye]			1.85195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98383838	Eh
Dispersion correction	-0.01046247	Eh
Final Single Point Energy	-857.90202249	Eh
Nuclear Repulsion	821.17496175	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF26_orca
O	1.219040	1.638052	0.774213
H	1.914954	0.902767	1.018483
H	1.258179	1.767831	-0.281387
H	2.775442	-0.747535	0.390354
O	0.796878	-1.622666	2.629968
H	0.504624	-2.470150	2.287653
O	-0.933526	0.330863	1.391555
H	0.326121	1.237613	1.015006
H	0.085731	-1.006426	2.394203
H	-1.580973	0.765729	1.954435
O	2.726265	-0.313926	1.254341
H	2.155301	-0.891715	1.813210
O	-1.055178	1.755480	-2.759816
H	-1.533734	2.582625	-2.840628
H	-1.546795	1.226599	-2.111073
O	1.366712	1.774123	-1.684386
H	1.705720	0.891120	-1.906970
H	0.487168	1.847269	-2.135324
O	1.898281	-1.015813	-1.471544
H	0.989354	-1.153057	-1.157852
H	2.060651	-1.686734	-2.137253
B	-1.600590	-0.422138	0.304179
F	-2.174421	0.474359	-0.621405
F	-0.585199	-1.155184	-0.350694
F	-2.558606	-1.266959	0.804312

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	1.064268
O1	H2	1.041445
O1	H8	1.007788
H4	O11	0.967940
O5	H6	0.959594
O5	H9	0.970086
O7	H10	0.961837
O7	B22	1.481341
O11	H12	0.985989
O13	H14	0.959018
O13	H15	0.970706
O16	H17	0.971681
O16	H18	0.991107
O19	H21	0.958993
O19	H20	0.971281
B22	F25	1.371733
B22	F24	1.413235
B22	F23	1.410565

Total SCF energy

	Value	Units
Total Energy	-857.98387171	Eh
Nuclear Repulsion	821.23961341	Eh
Electronic Energy	-1679.22348513	Eh
One Electron Energy	-2825.58923584	Eh
Two Electron Energy	1146.36575071	Eh
Potential Energy	-1710.78199384	Eh
Kinetic Energy	852.79812212	Eh
Virial Ratio	2.00608086

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.85362	-15.55301	0.30060
y	5.10241	-5.07552	0.02689
z	-1.69170	1.03388	-0.65781
μ [Debye]			1.83961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98387171	Eh
Dispersion correction	-0.01046329	Eh
Final Single Point Energy	-857.90202407	Eh
Nuclear Repulsion	821.23961341	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF26_orca
O	1.219040	1.638052	0.774213
H	1.914954	0.902767	1.018483
H	1.258179	1.767831	-0.281387
H	2.775442	-0.747535	0.390354
O	0.796878	-1.622666	2.629968
H	0.504624	-2.470150	2.287653
O	-0.933526	0.330863	1.391555
H	0.326121	1.237613	1.015006
H	0.085731	-1.006426	2.394203
H	-1.580973	0.765729	1.954435
O	2.726265	-0.313926	1.254341
H	2.155301	-0.891715	1.813210
O	-1.055178	1.755480	-2.759816
H	-1.533734	2.582625	-2.840628
H	-1.546795	1.226599	-2.111073
O	1.366712	1.774123	-1.684386
H	1.705720	0.891120	-1.906970
H	0.487168	1.847269	-2.135324
O	1.898281	-1.015813	-1.471544
H	0.989354	-1.153057	-1.157852
H	2.060651	-1.686734	-2.137253
B	-1.600590	-0.422138	0.304179
F	-2.174421	0.474359	-0.621405
F	-0.585199	-1.155184	-0.350694
F	-2.558606	-1.266959	0.804312

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	1.064268
O1	H2	1.041445
O1	H8	1.007788
H4	O11	0.967940
O5	H6	0.959594
O5	H9	0.970086
O7	H10	0.961837
O7	B22	1.481341
O11	H12	0.985989
O13	H14	0.959018
O13	H15	0.970706
O16	H17	0.971681
O16	H18	0.991107
O19	H21	0.958993
O19	H20	0.971281
B22	F25	1.371733
B22	F24	1.413235
B22	F23	1.410565

Total SCF energy

	Value	Units
Total Energy	-857.98387138	Eh
Nuclear Repulsion	821.23961341	Eh
Electronic Energy	-1679.22348479	Eh
One Electron Energy	-2825.58911092	Eh
Two Electron Energy	1146.36562612	Eh
Potential Energy	-1710.78196653	Eh
Kinetic Energy	852.79809515	Eh
Virial Ratio	2.00608090

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.85362	-15.55297	0.30065
y	5.10241	-5.07552	0.02689
z	-1.69170	1.03386	-0.65784
μ [Debye]			1.83972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98387138	Eh
Dispersion correction	-0.01046329	Eh
Final Single Point Energy	-857.90202374	Eh
Nuclear Repulsion	821.23961341	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