/7H2O/7H2O-BF3/gas CONF45

Title:	/7H2O/7H2O-BF3/gas CONF45_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496571
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 )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF45_orca
O	0.123310	2.526129	1.087557
H	0.855546	1.881707	1.405316
H	0.271436	2.602562	0.072168
H	2.231907	0.576571	0.740803
O	2.556928	0.550330	-1.037429
H	2.331441	-0.346738	-1.419477
O	-1.864862	1.061987	1.156655
H	-0.769922	1.980329	1.188775
H	3.438938	0.769682	-1.344850
H	-2.454162	1.011519	1.912410
O	1.821023	0.701640	1.620365
H	1.218599	-0.046337	1.723131
O	-0.046383	-3.004965	-0.685929
H	-0.207008	-2.464128	0.099693
H	-0.878046	-2.961747	-1.165080
O	0.517356	2.374672	-1.418871
H	1.287375	1.769676	-1.438855
H	-0.227954	1.824970	-1.688494
O	1.925207	-1.776501	-2.004473
H	1.155802	-2.201759	-1.552897
H	2.604088	-2.452518	-2.046163
B	-1.656665	-0.238275	0.505369
F	-0.616751	-0.957487	1.196680
F	-2.797871	-1.004936	0.519641
F	-1.208364	-0.004308	-0.796115

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	1.028979
O1	H8	1.051668
O1	H2	1.025875
H4	O11	0.978824
O5	H6	1.000768
O5	H9	0.959461
O7	H10	0.959681
O7	B22	1.469082
O11	H12	0.965891
O13	H14	0.967216
O13	H15	0.960790
O16	H17	0.979464
O16	H18	0.964550
O19	H21	0.958966
O19	H20	0.988306
B22	F25	1.396272
B22	F23	1.441041
B22	F24	1.374891

Total SCF energy

	Value	Units
Total Energy	-857.98235240	Eh
Nuclear Repulsion	817.45177128	Eh
Electronic Energy	-1675.43412368	Eh
One Electron Energy	-2818.38000545	Eh
Two Electron Energy	1142.94588177	Eh
Potential Energy	-1710.76323365	Eh
Kinetic Energy	852.78088124	Eh
Virial Ratio	2.00609942

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.51121	-14.89225	1.61896
y	3.81445	-3.95141	-0.13696
z	-4.49442	4.14826	-0.34616
μ [Debye]			4.22245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9823524	Eh
Dispersion correction	-0.01015627	Eh
Final Single Point Energy	-857.90151863	Eh
Nuclear Repulsion	817.45177128	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF45_orca
O	0.122712	2.526681	1.087719
H	0.853337	1.882207	1.408539
H	0.275548	2.602606	0.073185
H	2.232705	0.579573	0.741907
O	2.558131	0.549048	-1.036124
H	2.326189	-0.344437	-1.423967
O	-1.864305	1.060231	1.157173
H	-0.771298	1.983159	1.186152
H	3.439134	0.767663	-1.346916
H	-2.455150	1.010543	1.911610
O	1.822206	0.704484	1.621720
H	1.221053	-0.044167	1.725194
O	-0.048131	-3.003387	-0.689265
H	-0.206808	-2.466492	0.100389
H	-0.881105	-2.959610	-1.165995
O	0.517229	2.373858	-1.418821
H	1.287192	1.768538	-1.439267
H	-0.227793	1.823374	-1.687453
O	1.926513	-1.776615	-2.003662
H	1.155288	-2.204304	-1.556952
H	2.605515	-2.451819	-2.041631
B	-1.656047	-0.239607	0.505276
F	-0.616296	-0.959541	1.196944
F	-2.798132	-1.005284	0.520434
F	-1.206720	-0.004632	-0.796239

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	1.028787
O1	H8	1.050885
O1	H2	1.025712
H4	O11	0.978868
O5	H6	1.001267
O5	H9	0.959453
O7	H10	0.959553
O7	B22	1.468986
O11	H12	0.965697
O13	H14	0.967981
O13	H15	0.960746
O16	H17	0.979629
O16	H18	0.964497
O19	H21	0.958324
O19	H20	0.988562
B22	F25	1.396800
B22	F23	1.441455
B22	F24	1.375082

Total SCF energy

	Value	Units
Total Energy	-857.98233263	Eh
Nuclear Repulsion	817.37858627	Eh
Electronic Energy	-1675.36091890	Eh
One Electron Energy	-2818.24068997	Eh
Two Electron Energy	1142.87977108	Eh
Potential Energy	-1710.75988689	Eh
Kinetic Energy	852.77755426	Eh
Virial Ratio	2.00610332

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.50180	-14.88764	1.61417
y	3.82321	-3.95857	-0.13537
z	-4.49822	4.15021	-0.34801
μ [Debye]			4.21124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98233263	Eh
Dispersion correction	-0.01015412	Eh
Final Single Point Energy	-857.90152954	Eh
Nuclear Repulsion	817.37858627	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF45_orca
O	0.122038	2.527510	1.087354
H	0.854966	1.885247	1.407127
H	0.272661	2.602742	0.072607
H	2.233712	0.581718	0.742210
O	2.557446	0.548807	-1.037597
H	2.327843	-0.349120	-1.417018
O	-1.863936	1.058777	1.157779
H	-0.770099	1.982800	1.188618
H	3.438660	0.766222	-1.348609
H	-2.456920	1.009557	1.910475
O	1.823430	0.707497	1.622076
H	1.223449	-0.041808	1.726973
O	-0.049857	-3.003280	-0.692752
H	-0.205930	-2.467723	0.098691
H	-0.883644	-2.957632	-1.167845
O	0.517210	2.373722	-1.419091
H	1.287391	1.768651	-1.439427
H	-0.227361	1.822098	-1.686639
O	1.925703	-1.776088	-2.004838
H	1.153907	-2.203267	-1.558252
H	2.604693	-2.451312	-2.038705
B	-1.655468	-0.240665	0.505441
F	-0.615947	-0.961490	1.197085
F	-2.798008	-1.005924	0.520228
F	-1.204976	-0.004966	-0.795912

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	1.028620
O1	H8	1.050177
O1	H2	1.025641
H4	O11	0.978936
O5	H6	1.001474
O5	H9	0.959446
O7	H10	0.959481
O7	B22	1.468861
O11	H12	0.965629
O13	H14	0.968278
O13	H15	0.960728
O16	H17	0.979644
O16	H18	0.964498
O19	H21	0.958176
O19	H20	0.988732
B22	F25	1.397146
B22	F23	1.441723
B22	F24	1.375223

Total SCF energy

	Value	Units
Total Energy	-857.98230812	Eh
Nuclear Repulsion	817.32188949	Eh
Electronic Energy	-1675.30419761	Eh
One Electron Energy	-2818.12756329	Eh
Two Electron Energy	1142.82336567	Eh
Potential Energy	-1710.75918193	Eh
Kinetic Energy	852.77687381	Eh
Virial Ratio	2.00610410

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.49829	-14.88157	1.61672
y	3.82918	-3.96594	-0.13677
z	-4.48956	4.15363	-0.33592
μ [Debye]			4.21152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98230812	Eh
Dispersion correction	-0.01015325	Eh
Final Single Point Energy	-857.9015322	Eh
Nuclear Repulsion	817.32188949	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF45_orca
O	0.121852	2.528428	1.086994
H	0.856083	1.886991	1.405667
H	0.269922	2.603171	0.071749
H	2.234836	0.582451	0.743082
O	2.557232	0.547263	-1.036438
H	2.326547	-0.348567	-1.420086
O	-1.863603	1.058015	1.158405
H	-0.769033	1.982610	1.190289
H	3.437614	0.765822	-1.348991
H	-2.458277	1.008754	1.909813
O	1.824094	0.709216	1.622532
H	1.224341	-0.040298	1.728106
O	-0.051087	-3.004445	-0.694262
H	-0.206779	-2.467194	0.095406
H	-0.884030	-2.956541	-1.170662
O	0.517976	2.373120	-1.418950
H	1.288295	1.768270	-1.438465
H	-0.226448	1.821061	-1.686345
O	1.924724	-1.776476	-2.004316
H	1.152204	-2.201385	-1.556872
H	2.604166	-2.452137	-2.034717
B	-1.654596	-0.241202	0.506216
F	-0.614460	-0.961718	1.197071
F	-2.796446	-1.007505	0.519882
F	-1.204163	-0.005627	-0.795102

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	1.028705
O1	H8	1.049887
O1	H2	1.025714
H4	O11	0.978882
O5	H6	1.001455
O5	H9	0.959442
O7	H10	0.959520
O7	B22	1.468673
O11	H12	0.965723
O13	H14	0.967706
O13	H15	0.960753
O16	H17	0.979600
O16	H18	0.964591
O19	H21	0.958688
O19	H20	0.988707
B22	F25	1.397073
B22	F23	1.441633
B22	F24	1.375219

Total SCF energy

	Value	Units
Total Energy	-857.98232160	Eh
Nuclear Repulsion	817.36100363	Eh
Electronic Energy	-1675.34332523	Eh
One Electron Energy	-2818.20317374	Eh
Two Electron Energy	1142.85984851	Eh
Potential Energy	-1710.76001164	Eh
Kinetic Energy	852.77769004	Eh
Virial Ratio	2.00610315

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.48713	-14.87269	1.61443
y	3.84024	-3.96924	-0.12901
z	-4.49420	4.15654	-0.33767
μ [Debye]			4.20516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9823216	Eh
Dispersion correction	-0.01015442	Eh
Final Single Point Energy	-857.90153458	Eh
Nuclear Repulsion	817.36100363	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF45_orca
O	0.121852	2.528428	1.086994
H	0.856083	1.886991	1.405667
H	0.269922	2.603171	0.071749
H	2.234836	0.582451	0.743082
O	2.557232	0.547263	-1.036438
H	2.326547	-0.348567	-1.420086
O	-1.863603	1.058015	1.158405
H	-0.769033	1.982610	1.190289
H	3.437614	0.765822	-1.348991
H	-2.458277	1.008754	1.909813
O	1.824094	0.709216	1.622532
H	1.224341	-0.040298	1.728106
O	-0.051087	-3.004445	-0.694262
H	-0.206779	-2.467194	0.095406
H	-0.884030	-2.956541	-1.170662
O	0.517976	2.373120	-1.418950
H	1.288295	1.768270	-1.438465
H	-0.226448	1.821061	-1.686345
O	1.924724	-1.776476	-2.004316
H	1.152204	-2.201385	-1.556872
H	2.604166	-2.452137	-2.034717
B	-1.654596	-0.241202	0.506216
F	-0.614460	-0.961718	1.197071
F	-2.796446	-1.007505	0.519882
F	-1.204163	-0.005627	-0.795102

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	1.028705
O1	H8	1.049887
O1	H2	1.025714
H4	O11	0.978882
O5	H6	1.001455
O5	H9	0.959442
O7	H10	0.959520
O7	B22	1.468673
O11	H12	0.965723
O13	H14	0.967706
O13	H15	0.960753
O16	H17	0.979600
O16	H18	0.964591
O19	H21	0.958688
O19	H20	0.988707
B22	F25	1.397073
B22	F23	1.441633
B22	F24	1.375219

Total SCF energy

	Value	Units
Total Energy	-857.98231847	Eh
Nuclear Repulsion	817.36100363	Eh
Electronic Energy	-1675.34332210	Eh
One Electron Energy	-2818.20311365	Eh
Two Electron Energy	1142.85979154	Eh
Potential Energy	-1710.75983546	Eh
Kinetic Energy	852.77751699	Eh
Virial Ratio	2.00610335

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.48713	-14.87265	1.61448
y	3.84024	-3.96929	-0.12906
z	-4.49420	4.15656	-0.33764
μ [Debye]			4.20527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98231847	Eh
Dispersion correction	-0.01015442	Eh
Final Single Point Energy	-857.90153146	Eh
Nuclear Repulsion	817.36100363	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