/9H2O/7H2O-OH-H3O-BF3/gas CONF4

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF4_orca
B	0.818491	-0.948027	1.378396
F	2.139536	-1.413937	1.108612
F	0.233514	-0.596020	0.153928
F	0.100876	-1.981424	1.972694
O	0.846852	0.267107	2.179776
H	1.131243	0.097776	3.080358
H	-0.739173	1.196428	1.949615
H	0.259283	-1.122721	-3.665726
O	-1.450131	1.751866	1.571505
H	-0.799679	2.426961	0.428880
O	-2.009878	-2.281114	-0.615231
H	-1.344816	-2.072948	-1.283039
H	-2.076792	1.135223	1.154412
H	-1.492152	-2.452844	0.178837
O	0.080082	-0.915611	-2.746826
H	0.945866	-0.828598	-2.309853
O	2.079569	1.962641	0.063403
H	2.333080	1.247339	-0.541280
H	1.925664	1.516540	0.911633
O	-3.029236	0.155351	-0.222246
H	-2.705061	-0.776013	-0.315887
H	-3.987008	0.115964	-0.229897
O	-1.419135	1.336719	-2.159326
H	-2.133111	0.950905	-1.614944
H	-0.867983	0.574164	-2.430885
O	-0.303640	2.750960	-0.428596
H	0.673758	2.485985	-0.304011
H	-0.716854	2.199134	-1.214409
O	2.607533	-0.529873	-1.441629
H	3.482939	-0.758219	-1.760396
H	2.501228	-0.980713	-0.583652

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.401938
B1	F2	1.426540
B1	F4	1.391428
B1	O5	1.455873
O5	H6	0.959479
H7	O9	0.978233
H8	O15	0.958846
O9	H13	0.973098
H10	O26	1.042255
O11	H12	0.965198
O11	H14	0.963367
O15	H16	0.973704
O17	H19	0.970663
O17	H18	0.970343
O20	H21	0.990604
O20	H22	0.958612
O23	H24	0.977224
O23	H25	0.979287
O26	H28	1.045352
O26	H27	1.020314
O29	H31	0.975029
O29	H30	0.959213

Total SCF energy

	Value	Units
Total Energy	-1010.56379831	Eh
Nuclear Repulsion	1124.93646384	Eh
Electronic Energy	-2135.50026215	Eh
One Electron Energy	-3643.19203282	Eh
Two Electron Energy	1507.69177067	Eh
Potential Energy	-2014.93115701	Eh
Kinetic Energy	1004.36735871	Eh
Virial Ratio	2.00616950

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.95999	7.33789	0.37791
y	9.66417	-10.16257	-0.49840
z	-12.52570	11.20562	-1.32008
μ [Debye]			3.71296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56379831	Eh
Dispersion correction	-0.01401259	Eh
Final Single Point Energy	-1010.46265886	Eh
Nuclear Repulsion	1124.93646384	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF4_orca
B	0.818520	-0.948020	1.378238
F	2.138728	-1.416489	1.108169
F	0.233360	-0.598303	0.153161
F	0.100385	-1.980019	1.974231
O	0.848291	0.268021	2.178118
H	1.133281	0.100162	3.079075
H	-0.739508	1.197784	1.950092
H	0.261102	-1.120067	-3.666579
O	-1.451046	1.752445	1.572102
H	-0.799687	2.426098	0.429363
O	-2.010038	-2.281116	-0.614778
H	-1.345018	-2.073797	-1.283228
H	-2.077459	1.134778	1.155245
H	-1.492052	-2.453663	0.179299
O	0.080797	-0.914327	-2.747923
H	0.946011	-0.828797	-2.309368
O	2.079811	1.962756	0.062459
H	2.333285	1.246609	-0.541400
H	1.925309	1.517753	0.911134
O	-3.029687	0.154938	-0.222299
H	-2.706335	-0.776777	-0.316637
H	-3.988116	0.116157	-0.229617
O	-1.419606	1.337260	-2.159760
H	-2.133889	0.951111	-1.615814
H	-0.869077	0.574689	-2.432163
O	-0.304170	2.750042	-0.428225
H	0.674233	2.489018	-0.301793
H	-0.713908	2.195228	-1.213010
O	2.607085	-0.531240	-1.441222
H	3.482879	-0.758116	-1.759735
H	2.501381	-0.981117	-0.582915

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.401973
B1	F2	1.426657
B1	F4	1.391383
B1	O5	1.455833
O5	H6	0.959750
H7	O9	0.978167
H8	O15	0.958524
O9	H13	0.973486
H10	O26	1.042082
O11	H12	0.965432
O11	H14	0.963660
O15	H16	0.973777
O17	H19	0.970643
O17	H18	0.970444
O20	H21	0.990732
O20	H22	0.959241
O23	H24	0.977337
O23	H25	0.979183
O26	H28	1.044792
O26	H27	1.020486
O29	H31	0.974809
O29	H30	0.959134

Total SCF energy

	Value	Units
Total Energy	-1010.56376382	Eh
Nuclear Repulsion	1124.85687624	Eh
Electronic Energy	-2135.42064006	Eh
One Electron Energy	-3643.03646689	Eh
Two Electron Energy	1507.61582683	Eh
Potential Energy	-2014.92940242	Eh
Kinetic Energy	1004.36563859	Eh
Virial Ratio	2.00617118

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.95477	7.33537	0.38061
y	9.67284	-10.16723	-0.49439
z	-12.52204	11.20738	-1.31466
μ [Debye]			3.69883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56376382	Eh
Dispersion correction	-0.01400993	Eh
Final Single Point Energy	-1010.46265056	Eh
Nuclear Repulsion	1124.85687624	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF4_orca
B	0.818817	-0.948036	1.378303
F	2.138460	-1.418262	1.107965
F	0.233327	-0.599733	0.152984
F	0.100130	-1.978595	1.976088
O	0.850042	0.268940	2.176613
H	1.135655	0.102342	3.077704
H	-0.740267	1.197290	1.950417
H	0.262722	-1.117482	-3.667476
O	-1.451433	1.752440	1.572668
H	-0.799608	2.425387	0.429777
O	-2.010841	-2.281401	-0.614746
H	-1.345841	-2.074096	-1.283328
H	-2.078278	1.135034	1.155651
H	-1.492785	-2.453746	0.179468
O	0.081840	-0.913667	-2.748624
H	0.946774	-0.828306	-2.309418
O	2.080081	1.962951	0.062571
H	2.334638	1.246969	-0.541116
H	1.925305	1.517790	0.911107
O	-3.030195	0.154648	-0.222518
H	-2.706662	-0.777200	-0.316059
H	-3.988848	0.115618	-0.229540
O	-1.419473	1.337327	-2.160048
H	-2.133985	0.950796	-1.616622
H	-0.867676	0.575249	-2.431055
O	-0.304111	2.749574	-0.427624
H	0.673669	2.484933	-0.303850
H	-0.717238	2.198861	-1.213142
O	2.607220	-0.531503	-1.440284
H	3.482829	-0.758721	-1.758934
H	2.500590	-0.982402	-0.582712

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.401970
B1	F2	1.426763
B1	F4	1.391370
B1	O5	1.455783
O5	H6	0.959841
H7	O9	0.978081
H8	O15	0.958409
O9	H13	0.973667
H10	O26	1.041994
O11	H12	0.965506
O11	H14	0.963774
O15	H16	0.973807
O17	H19	0.970638
O17	H18	0.970499
O20	H21	0.990840
O20	H22	0.959473
O23	H24	0.977367
O23	H25	0.979126
O26	H28	1.044508
O26	H27	1.020494
O29	H31	0.974736
O29	H30	0.959092

Total SCF energy

	Value	Units
Total Energy	-1010.56374578	Eh
Nuclear Repulsion	1124.78492552	Eh
Electronic Energy	-2135.34867130	Eh
One Electron Energy	-3642.89207405	Eh
Two Electron Energy	1507.54340275	Eh
Potential Energy	-2014.92830782	Eh
Kinetic Energy	1004.36456204	Eh
Virial Ratio	2.00617224

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.95688	7.33506	0.37818
y	9.67712	-10.16989	-0.49278
z	-12.52567	11.21118	-1.31448
μ [Debye]			3.69542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56374578	Eh
Dispersion correction	-0.01400803	Eh
Final Single Point Energy	-1010.46265207	Eh
Nuclear Repulsion	1124.78492552	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF4_orca
B	0.818817	-0.948036	1.378303
F	2.138460	-1.418262	1.107965
F	0.233327	-0.599733	0.152984
F	0.100130	-1.978595	1.976088
O	0.850042	0.268940	2.176613
H	1.135655	0.102342	3.077704
H	-0.740267	1.197290	1.950417
H	0.262722	-1.117482	-3.667476
O	-1.451433	1.752440	1.572668
H	-0.799608	2.425387	0.429777
O	-2.010841	-2.281401	-0.614746
H	-1.345841	-2.074096	-1.283328
H	-2.078278	1.135034	1.155651
H	-1.492785	-2.453746	0.179468
O	0.081840	-0.913667	-2.748624
H	0.946774	-0.828306	-2.309418
O	2.080081	1.962951	0.062571
H	2.334638	1.246969	-0.541116
H	1.925305	1.517790	0.911107
O	-3.030195	0.154648	-0.222518
H	-2.706662	-0.777200	-0.316059
H	-3.988848	0.115618	-0.229540
O	-1.419473	1.337327	-2.160048
H	-2.133985	0.950796	-1.616622
H	-0.867676	0.575249	-2.431055
O	-0.304111	2.749574	-0.427624
H	0.673669	2.484933	-0.303850
H	-0.717238	2.198861	-1.213142
O	2.607220	-0.531503	-1.440284
H	3.482829	-0.758721	-1.758934
H	2.500590	-0.982402	-0.582712

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.401970
B1	F2	1.426763
B1	F4	1.391370
B1	O5	1.455783
O5	H6	0.959841
H7	O9	0.978081
H8	O15	0.958409
O9	H13	0.973667
H10	O26	1.041994
O11	H12	0.965506
O11	H14	0.963774
O15	H16	0.973807
O17	H19	0.970638
O17	H18	0.970499
O20	H21	0.990840
O20	H22	0.959473
O23	H24	0.977367
O23	H25	0.979126
O26	H28	1.044508
O26	H27	1.020494
O29	H31	0.974736
O29	H30	0.959092

Total SCF energy

	Value	Units
Total Energy	-1010.56374034	Eh
Nuclear Repulsion	1124.78492552	Eh
Electronic Energy	-2135.34866587	Eh
One Electron Energy	-3642.89180666	Eh
Two Electron Energy	1507.54314079	Eh
Potential Energy	-2014.92796636	Eh
Kinetic Energy	1004.36422602	Eh
Virial Ratio	2.00617258

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.95688	7.33508	0.37820
y	9.67712	-10.16991	-0.49280
z	-12.52567	11.21124	-1.31442
μ [Debye]			3.69532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56374034	Eh
Dispersion correction	-0.01400803	Eh
Final Single Point Energy	-1010.46264664	Eh
Nuclear Repulsion	1124.78492552	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497722
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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 )

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