/7H2O/7H2O-BF3/gas CONF95

Title:	/7H2O/7H2O-BF3/gas CONF95_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496613
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 CONF95_orca
O	0.532565	1.876971	0.992652
H	0.960808	1.307555	1.737835
H	1.209841	1.990694	0.193782
H	1.518985	0.820660	3.674275
O	1.181893	0.378596	-2.641552
H	1.057160	-0.415635	-2.111980
O	-1.471057	0.600493	0.028959
H	-0.291965	1.398083	0.642060
H	0.267698	0.640964	-2.891274
H	-2.326007	0.831801	0.403319
O	1.609402	0.482079	2.780958
H	1.271264	-0.455456	2.796236
O	0.616626	-1.949194	2.784901
H	1.099579	-2.494546	2.158802
H	-0.260741	-1.844994	2.381942
O	2.060456	2.109626	-0.939101
H	2.988569	1.928157	-0.774648
H	1.757408	1.471242	-1.658709
O	-1.461984	0.979981	-2.882134
H	-1.587009	1.036943	-1.923260
H	-1.926682	0.174234	-3.122936
B	-1.274342	-0.874578	0.031006
F	-1.654225	-1.384971	1.292247
F	-2.017782	-1.478840	-0.960609
F	0.090956	-1.097113	-0.177045

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	1.053484
O1	H2	1.030982
O1	H8	1.015922
H4	O11	0.959598
O5	H6	0.962709
O5	H9	0.983336
O7	H10	0.961555
O7	B22	1.488132
O11	H12	0.996766
O13	H14	0.960548
O13	H15	0.971085
O16	H17	0.959880
O16	H18	1.008567
O19	H20	0.968667
O19	H21	0.960811
B22	F23	1.412636
B22	F25	1.398873
B22	F24	1.378817

Total SCF energy

	Value	Units
Total Energy	-857.98070955	Eh
Nuclear Repulsion	810.47758017	Eh
Electronic Energy	-1668.45828972	Eh
One Electron Energy	-2804.43949048	Eh
Two Electron Energy	1135.98120076	Eh
Potential Energy	-1710.78863066	Eh
Kinetic Energy	852.80792111	Eh
Virial Ratio	2.00606560

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.05881	-10.24683	0.81198
y	10.72277	-10.22704	0.49573
z	0.90808	0.32268	1.23075
μ [Debye]			3.95397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98070955	Eh
Dispersion correction	-0.00996117	Eh
Final Single Point Energy	-857.90269325	Eh
Nuclear Repulsion	810.47758017	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF95_orca
O	0.531820	1.876471	0.992525
H	0.961847	1.307418	1.736672
H	1.207992	1.993162	0.193291
H	1.521229	0.819701	3.673426
O	1.180486	0.375415	-2.639055
H	1.051141	-0.416004	-2.106320
O	-1.469775	0.601087	0.029232
H	-0.292513	1.396090	0.642356
H	0.267421	0.640887	-2.889356
H	-2.324957	0.832183	0.403419
O	1.610204	0.481142	2.780038
H	1.271604	-0.456126	2.795999
O	0.614693	-1.948800	2.785148
H	1.096802	-2.494216	2.158611
H	-0.262326	-1.843924	2.381712
O	2.058487	2.109936	-0.940334
H	2.987402	1.933887	-0.775639
H	1.758680	1.467399	-1.657168
O	-1.462181	0.979762	-2.882816
H	-1.584054	1.039798	-1.923874
H	-1.925476	0.171925	-3.118783
B	-1.272547	-0.874331	0.029510
F	-1.651974	-1.385916	1.290821
F	-2.015497	-1.477220	-0.964282
F	0.092896	-1.096970	-0.179406

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	1.053376
O1	H2	1.030776
O1	H8	1.016321
H4	O11	0.959521
O5	H6	0.962746
O5	H9	0.983267
O7	H10	0.961643
O7	B22	1.488542
O11	H12	0.996683
O13	H14	0.960446
O13	H15	0.971042
O16	H17	0.959688
O16	H18	1.008260
O19	H20	0.968518
O19	H21	0.960689
B22	F23	1.413007
B22	F25	1.399160
B22	F24	1.379519

Total SCF energy

	Value	Units
Total Energy	-857.98079299	Eh
Nuclear Repulsion	810.65791723	Eh
Electronic Energy	-1668.63871021	Eh
One Electron Energy	-2804.78637468	Eh
Two Electron Energy	1136.14766447	Eh
Potential Energy	-1710.78767054	Eh
Kinetic Energy	852.80687756	Eh
Virial Ratio	2.00606693

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.04395	-10.23532	0.80862
y	10.72590	-10.22517	0.50073
z	0.93188	0.30888	1.24075
μ [Debye]			3.97372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98079299	Eh
Dispersion correction	-0.00996893	Eh
Final Single Point Energy	-857.90270234	Eh
Nuclear Repulsion	810.65791723	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF95_orca
O	0.531163	1.875049	0.992723
H	0.962585	1.305149	1.734267
H	1.206245	1.993733	0.193819
H	1.529772	0.816318	3.671273
O	1.178159	0.363617	-2.627288
H	1.036450	-0.419111	-2.084101
O	-1.463859	0.602764	0.031389
H	-0.294598	1.393665	0.642202
H	0.268465	0.630802	-2.887646
H	-2.320133	0.833247	0.403950
O	1.613365	0.477452	2.777647
H	1.271901	-0.458522	2.796019
O	0.607089	-1.947769	2.785929
H	1.086693	-2.494437	2.158726
H	-0.268767	-1.840165	2.380435
O	2.051254	2.115525	-0.944471
H	2.982792	1.949963	-0.785577
H	1.751971	1.468113	-1.656360
O	-1.460023	0.979839	-2.883316
H	-1.580481	1.052329	-1.925457
H	-1.920825	0.166761	-3.105936
B	-1.265876	-0.873575	0.024531
F	-1.646094	-1.389991	1.284462
F	-2.006062	-1.471453	-0.976829
F	0.100166	-1.096539	-0.184667

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	1.052649
O1	H2	1.029951
O1	H8	1.018075
H4	O11	0.959367
O5	H6	0.963222
O5	H9	0.983218
O7	H10	0.961836
O7	B22	1.489571
O11	H12	0.996485
O13	H14	0.960338
O13	H15	0.971148
O16	H17	0.959386
O16	H18	1.007719
O19	H20	0.968121
O19	H21	0.960726
B22	F23	1.413746
B22	F25	1.399838
B22	F24	1.381324

Total SCF energy

	Value	Units
Total Energy	-857.98104775	Eh
Nuclear Repulsion	811.30397690	Eh
Electronic Energy	-1669.28502465	Eh
One Electron Energy	-2806.04884631	Eh
Two Electron Energy	1136.76382166	Eh
Potential Energy	-1710.78455495	Eh
Kinetic Energy	852.80350720	Eh
Virial Ratio	2.00607120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.97790	-10.19525	0.78265
y	10.73266	-10.22146	0.51121
z	0.99639	0.25874	1.25513
μ [Debye]			3.97791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98104775	Eh
Dispersion correction	-0.00999364	Eh
Final Single Point Energy	-857.90270925	Eh
Nuclear Repulsion	811.3039769	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF95_orca
O	0.531531	1.875598	0.993362
H	0.964677	1.306781	1.734577
H	1.205247	1.995998	0.193673
H	1.534020	0.814347	3.670591
O	1.178083	0.360360	-2.625578
H	1.035624	-0.419048	-2.077878
O	-1.462188	0.602265	0.032542
H	-0.294073	1.392602	0.643100
H	0.268888	0.628769	-2.886161
H	-2.318589	0.832678	0.404523
O	1.615492	0.475606	2.776600
H	1.271165	-0.459365	2.794742
O	0.604047	-1.948044	2.786053
H	1.084177	-2.496644	2.160634
H	-0.271302	-1.839813	2.379107
O	2.048796	2.118008	-0.946707
H	2.981803	1.958726	-0.788524
H	1.752843	1.465757	-1.656036
O	-1.461475	0.979769	-2.886417
H	-1.579584	1.056729	-1.928567
H	-1.921801	0.164686	-3.103270
B	-1.265058	-0.873780	0.023963
F	-1.648989	-1.391682	1.281516
F	-2.003213	-1.470471	-0.978723
F	0.101218	-1.097064	-0.181398

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	1.052564
O1	H2	1.029839
O1	H8	1.018622
H4	O11	0.959481
O5	H6	0.963196
O5	H9	0.983149
O7	H10	0.961708
O7	B22	1.489175
O11	H12	0.996524
O13	H14	0.960539
O13	H15	0.971368
O16	H17	0.959633
O16	H18	1.008051
O19	H20	0.968168
O19	H21	0.960877
B22	F23	1.413176
B22	F25	1.399550
B22	F24	1.380685

Total SCF energy

	Value	Units
Total Energy	-857.98106624	Eh
Nuclear Repulsion	811.31289688	Eh
Electronic Energy	-1669.29396312	Eh
One Electron Energy	-2806.06372131	Eh
Two Electron Energy	1136.76975819	Eh
Potential Energy	-1710.78508953	Eh
Kinetic Energy	852.80402330	Eh
Virial Ratio	2.00607061

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.97811	-10.19197	0.78614
y	10.74141	-10.22354	0.51787
z	1.00659	0.25479	1.26138
μ [Debye]			4.00064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98106624	Eh
Dispersion correction	-0.00999379	Eh
Final Single Point Energy	-857.90271553	Eh
Nuclear Repulsion	811.31289688	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF95_orca
O	0.532726	1.876110	0.995222
H	0.967096	1.305006	1.733704
H	1.204274	2.000556	0.194595
H	1.540612	0.811381	3.669529
O	1.179577	0.356996	-2.621287
H	1.038044	-0.420374	-2.070944
O	-1.460331	0.601789	0.034344
H	-0.292784	1.393053	0.643772
H	0.271402	0.623345	-2.886639
H	-2.316473	0.832435	0.406458
O	1.619550	0.472676	2.775254
H	1.271895	-0.461075	2.793300
O	0.599969	-1.948444	2.786750
H	1.081298	-2.500072	2.164825
H	-0.274737	-1.840863	2.378254
O	2.045413	2.123330	-0.948975
H	2.979738	1.968747	-0.794004
H	1.750370	1.468998	-1.657062
O	-1.461846	0.978979	-2.891063
H	-1.580940	1.060879	-1.934031
H	-1.922875	0.163155	-3.103376
B	-1.265596	-0.873941	0.024427
F	-1.655711	-1.393620	1.278598
F	-2.000432	-1.468593	-0.980465
F	0.101083	-1.097687	-0.175448

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	1.052363
O1	H2	1.029657
O1	H8	1.018984
H4	O11	0.959521
O5	H6	0.962919
O5	H9	0.982922
O7	H10	0.961585
O7	B22	1.488556
O11	H12	0.996534
O13	H14	0.960605
O13	H15	0.971367
O16	H17	0.959622
O16	H18	1.008260
O19	H20	0.967885
O19	H21	0.960830
B22	F23	1.412516
B22	F25	1.399223
B22	F24	1.379639

Total SCF energy

	Value	Units
Total Energy	-857.98101783	Eh
Nuclear Repulsion	811.22690463	Eh
Electronic Energy	-1669.20792246	Eh
One Electron Energy	-2805.89963750	Eh
Two Electron Energy	1136.69171504	Eh
Potential Energy	-1710.78784485	Eh
Kinetic Energy	852.80682703	Eh
Virial Ratio	2.00606725

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.98925	-10.19814	0.79111
y	10.74720	-10.22447	0.52273
z	1.00137	0.25613	1.25751
μ [Debye]			4.00316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98101783	Eh
Dispersion correction	-0.00998902	Eh
Final Single Point Energy	-857.90271696	Eh
Nuclear Repulsion	811.22690463	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF95_orca
O	0.532726	1.876110	0.995222
H	0.967096	1.305006	1.733704
H	1.204274	2.000556	0.194595
H	1.540612	0.811381	3.669529
O	1.179577	0.356996	-2.621287
H	1.038044	-0.420374	-2.070944
O	-1.460331	0.601789	0.034344
H	-0.292784	1.393053	0.643772
H	0.271402	0.623345	-2.886639
H	-2.316473	0.832435	0.406458
O	1.619550	0.472676	2.775254
H	1.271895	-0.461075	2.793300
O	0.599969	-1.948444	2.786750
H	1.081298	-2.500072	2.164825
H	-0.274737	-1.840863	2.378254
O	2.045413	2.123330	-0.948975
H	2.979738	1.968747	-0.794004
H	1.750370	1.468998	-1.657062
O	-1.461846	0.978979	-2.891063
H	-1.580940	1.060879	-1.934031
H	-1.922875	0.163155	-3.103376
B	-1.265596	-0.873941	0.024427
F	-1.655711	-1.393620	1.278598
F	-2.000432	-1.468593	-0.980465
F	0.101083	-1.097687	-0.175448

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	1.052363
O1	H2	1.029657
O1	H8	1.018984
H4	O11	0.959521
O5	H6	0.962919
O5	H9	0.982922
O7	H10	0.961585
O7	B22	1.488556
O11	H12	0.996534
O13	H14	0.960605
O13	H15	0.971367
O16	H17	0.959622
O16	H18	1.008260
O19	H20	0.967885
O19	H21	0.960830
B22	F23	1.412516
B22	F25	1.399223
B22	F24	1.379639

Total SCF energy

	Value	Units
Total Energy	-857.98101820	Eh
Nuclear Repulsion	811.22690463	Eh
Electronic Energy	-1669.20792284	Eh
One Electron Energy	-2805.89950547	Eh
Two Electron Energy	1136.69158263	Eh
Potential Energy	-1710.78789022	Eh
Kinetic Energy	852.80687202	Eh
Virial Ratio	2.00606720

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.98925	-10.19816	0.79109
y	10.74720	-10.22448	0.52273
z	1.00137	0.25621	1.25758
μ [Debye]			4.00329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9810182	Eh
Dispersion correction	-0.00998902	Eh
Final Single Point Energy	-857.90271733	Eh
Nuclear Repulsion	811.22690463	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