/7H2O/7H2O-BF3/gas CONF22

Title:	/7H2O/7H2O-BF3/gas CONF22_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496537
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 CONF22_orca
O	0.707369	1.519106	1.399862
H	1.544189	0.721000	1.477016
H	0.728008	1.983620	0.506732
H	2.808392	-0.357579	0.687138
O	0.999195	0.004954	-2.238967
H	0.839122	-0.140534	-3.174107
O	-1.380108	-0.070567	1.258621
H	-0.155698	1.013710	1.420921
H	0.243244	-0.403640	-1.765924
H	-2.089185	0.054035	1.895353
O	2.345618	-0.228792	1.556482
H	1.783464	-1.035631	1.709533
O	0.501201	-2.115945	1.806444
H	0.456244	-2.743406	1.081680
H	-0.278541	-1.544395	1.688005
O	0.585713	2.514482	-1.005255
H	0.812412	1.755925	-1.570780
H	-0.371985	2.581128	-1.091243
O	3.348349	-0.512375	-0.873395
H	2.584910	-0.389718	-1.467806
H	4.003546	0.137910	-1.132960
B	-1.938706	-0.169275	-0.112000
F	-1.030586	-0.990166	-0.853023
F	-3.186465	-0.738243	-0.091222
F	-1.971699	1.093814	-0.713952

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	1.006916
O1	H2	1.158962
O1	H8	1.000377
H2	O11	1.245274
H4	O11	0.993230
O5	H6	0.959832
O5	H9	0.980908
O7	B22	1.483367
O7	H10	0.961116
O11	H12	0.995204
O13	H14	0.959693
O13	H15	0.974010
O16	H17	0.972944
O16	H18	0.963857
O19	H20	0.975299
O19	H21	0.958920
B22	F25	1.399582
B22	F23	1.430964
B22	F24	1.371517

Total SCF energy

	Value	Units
Total Energy	-857.98516219	Eh
Nuclear Repulsion	820.26748215	Eh
Electronic Energy	-1678.25264435	Eh
One Electron Energy	-2823.63350030	Eh
Two Electron Energy	1145.38085596	Eh
Potential Energy	-1710.77340645	Eh
Kinetic Energy	852.78824426	Eh
Virial Ratio	2.00609403

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.00583	-18.60987	1.39596
y	1.98706	-1.95125	0.03581
z	1.99597	-3.06319	-1.06722
μ [Debye]			4.46730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98516219	Eh
Dispersion correction	-0.01047896	Eh
Final Single Point Energy	-857.90273683	Eh
Nuclear Repulsion	820.26748215	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF22_orca
O	0.707286	1.520017	1.400476
H	1.544071	0.721136	1.477172
H	0.728028	1.984583	0.507469
H	2.806354	-0.359301	0.685552
O	0.999547	0.005092	-2.239616
H	0.839244	-0.140246	-3.174794
O	-1.380195	-0.071220	1.259051
H	-0.155738	1.014676	1.421511
H	0.243373	-0.403285	-1.766675
H	-2.089523	0.054217	1.895426
O	2.344872	-0.228779	1.555382
H	1.782591	-1.035169	1.711098
O	0.501288	-2.116541	1.807215
H	0.455439	-2.743312	1.081860
H	-0.278835	-1.545123	1.690267
O	0.586576	2.514706	-1.005384
H	0.812990	1.756305	-1.571228
H	-0.371225	2.582208	-1.091583
O	3.348194	-0.512169	-0.874121
H	2.585221	-0.389271	-1.469053
H	4.003834	0.137858	-1.133264
B	-1.938363	-0.170025	-0.111698
F	-1.029232	-0.990422	-0.852502
F	-3.186087	-0.739543	-0.092088
F	-1.971711	1.093026	-0.713328

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	1.006833
O1	H2	1.159440
O1	H8	1.000311
H2	O11	1.244885
H4	O11	0.993280
O5	H6	0.959884
O5	H9	0.980940
O7	B22	1.483330
O7	H10	0.961173
O11	H12	0.995325
O13	H14	0.959731
O13	H15	0.974057
O16	H17	0.972941
O16	H18	0.964038
O19	H20	0.975282
O19	H21	0.958934
B22	F25	1.399417
B22	F23	1.431210
B22	F24	1.371696

Total SCF energy

	Value	Units
Total Energy	-857.98511144	Eh
Nuclear Repulsion	820.21733426	Eh
Electronic Energy	-1678.20244569	Eh
One Electron Energy	-2823.53785949	Eh
Two Electron Energy	1145.33541379	Eh
Potential Energy	-1710.77088002	Eh
Kinetic Energy	852.78576859	Eh
Virial Ratio	2.00609689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.99993	-18.60534	1.39460
y	1.99478	-1.95653	0.03824
z	1.99585	-3.06126	-1.06541
μ [Debye]			4.46189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98511144	Eh
Dispersion correction	-0.01047691	Eh
Final Single Point Energy	-857.90271234	Eh
Nuclear Repulsion	820.21733426	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF22_orca
O	0.707195	1.521078	1.401350
H	1.543675	0.720866	1.477416
H	0.728438	1.985425	0.508375
H	2.806132	-0.357832	0.684631
O	0.999751	0.005852	-2.240432
H	0.839305	-0.140070	-3.175537
O	-1.380265	-0.071968	1.259445
H	-0.155794	1.016014	1.422165
H	0.244128	-0.403333	-1.767205
H	-2.089881	0.054389	1.895399
O	2.343419	-0.229177	1.554199
H	1.781110	-1.035995	1.707983
O	0.500518	-2.117201	1.809508
H	0.455013	-2.744447	1.084484
H	-0.279338	-1.545734	1.691158
O	0.587123	2.515502	-1.005431
H	0.814268	1.757147	-1.571038
H	-0.370798	2.582448	-1.091785
O	3.347911	-0.512104	-0.874574
H	2.584975	-0.389430	-1.469621
H	4.003691	0.137645	-1.134071
B	-1.937792	-0.170635	-0.111498
F	-1.027962	-0.990912	-0.852113
F	-3.185608	-0.740441	-0.092785
F	-1.971225	1.092326	-0.712895

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	1.006714
O1	H2	1.160097
O1	H8	1.000136
H2	O11	1.244214
H4	O11	0.993380
O5	H6	0.959926
O5	H9	0.980990
O7	B22	1.483259
O7	H10	0.961228
O11	H12	0.995387
O13	H14	0.959775
O13	H15	0.974041
O16	H17	0.972938
O16	H18	0.964132
O19	H20	0.975295
O19	H21	0.958937
B22	F25	1.399238
B22	F23	1.431487
B22	F24	1.371887

Total SCF energy

	Value	Units
Total Energy	-857.98511329	Eh
Nuclear Repulsion	820.16415402	Eh
Electronic Energy	-1678.14926732	Eh
One Electron Energy	-2823.43223621	Eh
Two Electron Energy	1145.28296889	Eh
Potential Energy	-1710.76944886	Eh
Kinetic Energy	852.78433557	Eh
Virial Ratio	2.00609858

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.99571	-18.59785	1.39786
y	2.00041	-1.96179	0.03862
z	1.99328	-3.06044	-1.06716
μ [Debye]			4.47119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98511329	Eh
Dispersion correction	-0.01047528	Eh
Final Single Point Energy	-857.90273138	Eh
Nuclear Repulsion	820.16415402	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF22_orca
O	0.707223	1.521352	1.401523
H	1.543826	0.720465	1.475524
H	0.727793	1.986052	0.508823
H	2.805454	-0.358582	0.684001
O	1.000112	0.005695	-2.240829
H	0.839443	-0.139438	-3.175979
O	-1.380066	-0.072382	1.259458
H	-0.155568	1.016303	1.422628
H	0.244081	-0.402830	-1.767701
H	-2.089757	0.053788	1.895297
O	2.342630	-0.229285	1.553457
H	1.780405	-1.035998	1.708242
O	0.500532	-2.117150	1.810375
H	0.454775	-2.744426	1.085422
H	-0.279633	-1.546033	1.692466
O	0.587468	2.515901	-1.005497
H	0.814115	1.757185	-1.570768
H	-0.370232	2.583287	-1.091867
O	3.347811	-0.512392	-0.874841
H	2.584842	-0.389344	-1.469823
H	4.003275	0.138017	-1.133477
B	-1.937273	-0.170806	-0.111548
F	-1.027543	-0.991279	-0.852070
F	-3.184975	-0.740759	-0.092547
F	-1.970755	1.092074	-0.713151

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	1.006619
O1	H2	1.160517
O1	H8	0.999964
H2	O11	1.243457
H4	O11	0.993417
O5	H6	0.959887
O5	H9	0.980982
O7	B22	1.483180
O7	H10	0.961182
O11	H12	0.995410
O13	H14	0.959753
O13	H15	0.974030
O16	H17	0.972908
O16	H18	0.963945
O19	H20	0.975329
O19	H21	0.958936
B22	F25	1.399254
B22	F23	1.431488
B22	F24	1.371848

Total SCF energy

	Value	Units
Total Energy	-857.98513427	Eh
Nuclear Repulsion	820.17431639	Eh
Electronic Energy	-1678.15945066	Eh
One Electron Energy	-2823.45196644	Eh
Two Electron Energy	1145.29251578	Eh
Potential Energy	-1710.77126304	Eh
Kinetic Energy	852.78612877	Eh
Virial Ratio	2.00609649

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.99026	-18.59309	1.39717
y	2.00378	-1.96426	0.03952
z	1.99401	-3.05985	-1.06584
μ [Debye]			4.46783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98513427	Eh
Dispersion correction	-0.01047542	Eh
Final Single Point Energy	-857.90275754	Eh
Nuclear Repulsion	820.17431639	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF22_orca
O	0.707253	1.521833	1.401656
H	1.543985	0.719886	1.476815
H	0.728720	1.985432	0.508599
H	2.803161	-0.358996	0.682400
O	1.000217	0.006584	-2.241610
H	0.839584	-0.139149	-3.176618
O	-1.379949	-0.073084	1.259762
H	-0.155431	1.017051	1.422550
H	0.244893	-0.402579	-1.767974
H	-2.089945	0.053005	1.895162
O	2.341365	-0.229611	1.552452
H	1.779283	-1.036218	1.708792
O	0.500591	-2.117222	1.811664
H	0.454109	-2.744389	1.086711
H	-0.279707	-1.546063	1.694570
O	0.587505	2.516739	-1.005660
H	0.813956	1.758324	-1.571335
H	-0.369974	2.584127	-1.091957
O	3.346800	-0.512259	-0.875186
H	2.584446	-0.388901	-1.470961
H	4.002960	0.137625	-1.133388
B	-1.936283	-0.171255	-0.111501
F	-1.026208	-0.991609	-0.851634
F	-3.183792	-0.741506	-0.093022
F	-1.969564	1.091647	-0.713186

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	1.006447
O1	H2	1.161417
O1	H8	0.999733
H2	O11	1.242208
H4	O11	0.993472
O5	H6	0.959834
O5	H9	0.980948
O7	B22	1.483074
O7	H10	0.961107
O11	H12	0.995486
O13	H14	0.959717
O13	H15	0.974063
O16	H17	0.972863
O16	H18	0.963719
O19	H20	0.975371
O19	H21	0.958939
B22	F25	1.399305
B22	F23	1.431438
B22	F24	1.371789

Total SCF energy

	Value	Units
Total Energy	-857.98514205	Eh
Nuclear Repulsion	820.22216759	Eh
Electronic Energy	-1678.20730965	Eh
One Electron Energy	-2823.54992745	Eh
Two Electron Energy	1145.34261780	Eh
Potential Energy	-1710.77321762	Eh
Kinetic Energy	852.78807557	Eh
Virial Ratio	2.00609421

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.98106	-18.58220	1.39887
y	2.00684	-1.97019	0.03665
z	1.99505	-3.05940	-1.06435
μ [Debye]			4.46880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98514205	Eh
Dispersion correction	-0.01047589	Eh
Final Single Point Energy	-857.90275949	Eh
Nuclear Repulsion	820.22216759	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF22_orca
O	0.707253	1.521833	1.401656
H	1.543985	0.719886	1.476815
H	0.728720	1.985432	0.508599
H	2.803161	-0.358996	0.682400
O	1.000217	0.006584	-2.241610
H	0.839584	-0.139149	-3.176618
O	-1.379949	-0.073084	1.259762
H	-0.155431	1.017051	1.422550
H	0.244893	-0.402579	-1.767974
H	-2.089945	0.053005	1.895162
O	2.341365	-0.229611	1.552452
H	1.779283	-1.036218	1.708792
O	0.500591	-2.117222	1.811664
H	0.454109	-2.744389	1.086711
H	-0.279707	-1.546063	1.694570
O	0.587505	2.516739	-1.005660
H	0.813956	1.758324	-1.571335
H	-0.369974	2.584127	-1.091957
O	3.346800	-0.512259	-0.875186
H	2.584446	-0.388901	-1.470961
H	4.002960	0.137625	-1.133388
B	-1.936283	-0.171255	-0.111501
F	-1.026208	-0.991609	-0.851634
F	-3.183792	-0.741506	-0.093022
F	-1.969564	1.091647	-0.713186

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	1.006447
O1	H2	1.161417
O1	H8	0.999733
H2	O11	1.242208
H4	O11	0.993472
O5	H6	0.959834
O5	H9	0.980948
O7	B22	1.483074
O7	H10	0.961107
O11	H12	0.995486
O13	H14	0.959717
O13	H15	0.974063
O16	H17	0.972863
O16	H18	0.963719
O19	H20	0.975371
O19	H21	0.958939
B22	F25	1.399305
B22	F23	1.431438
B22	F24	1.371789

Total SCF energy

	Value	Units
Total Energy	-857.98512032	Eh
Nuclear Repulsion	820.22216759	Eh
Electronic Energy	-1678.20728791	Eh
One Electron Energy	-2823.54974661	Eh
Two Electron Energy	1145.34245870	Eh
Potential Energy	-1710.77270580	Eh
Kinetic Energy	852.78758548	Eh
Virial Ratio	2.00609476

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.98106	-18.58176	1.39930
y	2.00684	-1.97043	0.03641
z	1.99505	-3.05942	-1.06437
μ [Debye]			4.46969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98512032	Eh
Dispersion correction	-0.01047589	Eh
Final Single Point Energy	-857.90273776	Eh
Nuclear Repulsion	820.22216759	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