/9H2O/7H2O-OH-H3O-BF3/gas CONF105

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF105_orca
B	0.750758	-0.789021	1.102601
F	1.999267	-0.127296	1.096404
F	0.036463	-0.472604	-0.052324
F	1.000999	-2.179406	1.109885
O	-0.070211	-0.376878	2.233842
H	0.392729	-0.456751	3.071054
H	-0.950394	1.297712	1.775461
H	1.508367	-0.201740	-3.712896
O	-1.513219	1.947075	1.317598
H	-0.807916	2.469972	0.104257
O	-2.381394	-1.800413	1.604367
H	-1.981861	-2.577805	1.206499
H	-2.218548	1.402423	0.919618
H	-1.626358	-1.337832	2.015114
O	1.196141	-0.143495	-2.807874
H	1.483631	-0.974116	-2.361859
O	1.953142	1.854516	-1.026946
H	1.815352	1.188940	-1.731573
H	2.141420	1.327210	-0.237441
O	-3.086216	0.093630	-0.127976
H	-2.844255	-0.683226	0.437395
H	-4.044426	0.117148	-0.160401
O	-1.483058	0.971479	-2.308373
H	-2.043540	0.487182	-1.674735
H	-0.726748	0.396590	-2.511076
O	-0.415217	2.713392	-0.822219
H	0.581297	2.442263	-0.853124
H	-0.887715	2.078874	-1.489933
O	2.175274	-2.344668	-1.552804
H	1.648167	-2.494977	-0.755813
H	3.038508	-2.099706	-1.209544

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	O5	1.457243
B1	F4	1.412743
B1	F3	1.394342
B1	F2	1.413044
O5	H6	0.960009
H7	O9	0.973695
H8	O15	0.959136
O9	H13	0.975973
H10	O26	1.035289
O11	H12	0.960346
O11	H14	0.976101
O15	H16	0.985653
O17	H19	0.967894
O17	H18	0.979018
O20	H21	0.990805
O20	H22	0.959047
O23	H24	0.974772
O23	H25	0.971386
O26	H28	1.035234
O26	H27	1.033202
O29	H30	0.967279
O29	H31	0.960732

Total SCF energy

	Value	Units
Total Energy	-1010.56556845	Eh
Nuclear Repulsion	1122.40575351	Eh
Electronic Energy	-2132.97132195	Eh
One Electron Energy	-3637.96060894	Eh
Two Electron Energy	1504.98928699	Eh
Potential Energy	-2014.93153578	Eh
Kinetic Energy	1004.36596733	Eh
Virial Ratio	2.00617265

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.74754	8.59517	-0.15237
y	6.17082	-6.97563	-0.80481
z	-9.00680	8.53030	-0.47650
μ [Debye]			2.40867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56556845	Eh
Dispersion correction	-0.01397186	Eh
Final Single Point Energy	-1010.46433886	Eh
Nuclear Repulsion	1122.40575351	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF105_orca
B	0.752000	-0.789342	1.102934
F	2.000615	-0.128060	1.097177
F	0.038337	-0.473071	-0.052592
F	1.001643	-2.179838	1.110860
O	-0.069470	-0.376580	2.233429
H	0.392264	-0.457384	3.071022
H	-0.951000	1.298611	1.775995
H	1.508767	-0.202773	-3.713578
O	-1.513651	1.947758	1.317581
H	-0.806774	2.469053	0.104951
O	-2.381464	-1.801748	1.603005
H	-1.981643	-2.578903	1.205214
H	-2.219295	1.402903	0.920253
H	-1.626973	-1.337503	2.013426
O	1.195888	-0.144314	-2.808822
H	1.484359	-0.974098	-2.361923
O	1.952466	1.853896	-1.027175
H	1.814950	1.187810	-1.731390
H	2.141089	1.327112	-0.237448
O	-3.085393	0.094007	-0.127863
H	-2.846263	-0.682526	0.439161
H	-4.043542	0.120445	-0.160476
O	-1.483152	0.971354	-2.308416
H	-2.045227	0.488545	-1.674967
H	-0.727539	0.395137	-2.509603
O	-0.415916	2.713470	-0.822114
H	0.580611	2.442972	-0.855023
H	-0.889322	2.079139	-1.489325
O	2.176980	-2.344417	-1.552691
H	1.648769	-2.495727	-0.757016
H	3.038314	-2.097455	-1.207399

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	O5	1.457122
B1	F4	1.412750
B1	F3	1.394483
B1	F2	1.412928
O5	H6	0.959838
H7	O9	0.973710
H8	O15	0.959111
O9	H13	0.976048
H10	O26	1.035355
O11	H12	0.960242
O11	H14	0.976333
O15	H16	0.985635
O17	H19	0.967858
O17	H18	0.979030
O20	H21	0.990809
O20	H22	0.959068
O23	H24	0.974828
O23	H25	0.971315
O26	H28	1.035210
O26	H27	1.033111
O29	H30	0.966954
O29	H31	0.960267

Total SCF energy

	Value	Units
Total Energy	-1010.56553132	Eh
Nuclear Repulsion	1122.31329580	Eh
Electronic Energy	-2132.87882712	Eh
One Electron Energy	-3637.77635004	Eh
Two Electron Energy	1504.89752292	Eh
Potential Energy	-2014.93255088	Eh
Kinetic Energy	1004.36701956	Eh
Virial Ratio	2.00617156

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.76355	8.60307	-0.16047
y	6.17859	-6.97856	-0.79998
z	-9.00705	8.53395	-0.47310
μ [Debye]			2.39730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56553132	Eh
Dispersion correction	-0.0139695	Eh
Final Single Point Energy	-1010.46435109	Eh
Nuclear Repulsion	1122.3132958	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF105_orca
B	0.753133	-0.789739	1.103379
F	2.001848	-0.128845	1.097902
F	0.040200	-0.473774	-0.052846
F	1.002331	-2.180308	1.112099
O	-0.069018	-0.376284	2.233000
H	0.391433	-0.458130	3.071105
H	-0.949894	1.299484	1.775215
H	1.508479	-0.203516	-3.714098
O	-1.513367	1.948549	1.317725
H	-0.809159	2.471031	0.104498
O	-2.381813	-1.801760	1.601400
H	-1.983460	-2.579442	1.203292
H	-2.218917	1.403462	0.920482
H	-1.626763	-1.338452	2.011973
O	1.195848	-0.145326	-2.809245
H	1.484979	-0.974918	-2.362563
O	1.952059	1.853548	-1.027721
H	1.814013	1.187493	-1.731853
H	2.141557	1.326755	-0.238253
O	-3.085731	0.095841	-0.126923
H	-2.845946	-0.681995	0.438152
H	-4.043891	0.121914	-0.159331
O	-1.484466	0.971114	-2.307571
H	-2.045847	0.488430	-1.673379
H	-0.729091	0.394879	-2.509397
O	-0.416207	2.713558	-0.822344
H	0.579813	2.441552	-0.853035
H	-0.889208	2.079033	-1.489629
O	2.179249	-2.343981	-1.552268
H	1.649543	-2.496920	-0.758126
H	3.038720	-2.094778	-1.204449

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	O5	1.457025
B1	F4	1.412748
B1	F3	1.394620
B1	F2	1.412834
O5	H6	0.959757
H7	O9	0.973696
H8	O15	0.959105
O9	H13	0.976075
H10	O26	1.035503
O11	H12	0.960190
O11	H14	0.976384
O15	H16	0.985568
O17	H19	0.967822
O17	H18	0.979024
O20	H21	0.990876
O20	H22	0.959062
O23	H24	0.974850
O23	H25	0.971273
O26	H28	1.035191
O26	H27	1.032950
O29	H30	0.966768
O29	H31	0.960089

Total SCF energy

	Value	Units
Total Energy	-1010.56548724	Eh
Nuclear Repulsion	1122.21884304	Eh
Electronic Energy	-2132.78433028	Eh
One Electron Energy	-3637.58747100	Eh
Two Electron Energy	1504.80314073	Eh
Potential Energy	-2014.93351106	Eh
Kinetic Energy	1004.36802383	Eh
Virial Ratio	2.00617051

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.77765	8.61034	-0.16730
y	6.18190	-6.98315	-0.80125
z	-9.01145	8.53828	-0.47317
μ [Debye]			2.40316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56548724	Eh
Dispersion correction	-0.01396742	Eh
Final Single Point Energy	-1010.46435368	Eh
Nuclear Repulsion	1122.21884304	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF105_orca
B	0.753133	-0.789739	1.103379
F	2.001848	-0.128845	1.097902
F	0.040200	-0.473774	-0.052846
F	1.002331	-2.180308	1.112099
O	-0.069018	-0.376284	2.233000
H	0.391433	-0.458130	3.071105
H	-0.949894	1.299484	1.775215
H	1.508479	-0.203516	-3.714098
O	-1.513367	1.948549	1.317725
H	-0.809159	2.471031	0.104498
O	-2.381813	-1.801760	1.601400
H	-1.983460	-2.579442	1.203292
H	-2.218917	1.403462	0.920482
H	-1.626763	-1.338452	2.011973
O	1.195848	-0.145326	-2.809245
H	1.484979	-0.974918	-2.362563
O	1.952059	1.853548	-1.027721
H	1.814013	1.187493	-1.731853
H	2.141557	1.326755	-0.238253
O	-3.085731	0.095841	-0.126923
H	-2.845946	-0.681995	0.438152
H	-4.043891	0.121914	-0.159331
O	-1.484466	0.971114	-2.307571
H	-2.045847	0.488430	-1.673379
H	-0.729091	0.394879	-2.509397
O	-0.416207	2.713558	-0.822344
H	0.579813	2.441552	-0.853035
H	-0.889208	2.079033	-1.489629
O	2.179249	-2.343981	-1.552268
H	1.649543	-2.496920	-0.758126
H	3.038720	-2.094778	-1.204449

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	O5	1.457025
B1	F4	1.412748
B1	F3	1.394620
B1	F2	1.412834
O5	H6	0.959757
H7	O9	0.973696
H8	O15	0.959105
O9	H13	0.976075
H10	O26	1.035503
O11	H12	0.960190
O11	H14	0.976384
O15	H16	0.985568
O17	H19	0.967822
O17	H18	0.979024
O20	H21	0.990876
O20	H22	0.959062
O23	H24	0.974850
O23	H25	0.971273
O26	H28	1.035191
O26	H27	1.032950
O29	H30	0.966768
O29	H31	0.960089

Total SCF energy

	Value	Units
Total Energy	-1010.56549068	Eh
Nuclear Repulsion	1122.21884304	Eh
Electronic Energy	-2132.78433372	Eh
One Electron Energy	-3637.58772827	Eh
Two Electron Energy	1504.80339455	Eh
Potential Energy	-2014.93372532	Eh
Kinetic Energy	1004.36823464	Eh
Virial Ratio	2.00617030

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.77765	8.61037	-0.16728
y	6.18190	-6.98312	-0.80122
z	-9.01145	8.53831	-0.47314
μ [Debye]			2.40303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56549068	Eh
Dispersion correction	-0.01396742	Eh
Final Single Point Energy	-1010.46435712	Eh
Nuclear Repulsion	1122.21884304	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF105_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497615
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