/9H2O/7H2O-OH-H3O-BF3/gas CONF26

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF26_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497704
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF26_orca
B	0.977081	-1.257287	0.448700
F	2.307232	-1.064681	-0.005809
F	0.216148	-0.155407	0.060903
F	0.469337	-2.416769	-0.164262
O	0.899875	-1.330011	1.899476
H	1.396620	-2.068636	2.258175
H	0.649475	1.878601	-1.899337
H	2.078053	-0.134447	-1.661977
O	-0.101802	2.443926	-1.663853
H	-1.329091	1.542459	-1.807918
O	-2.594849	0.864356	0.642393
H	-1.920990	1.492941	0.962769
H	-0.049528	2.585088	-0.699724
H	-2.428595	0.027305	1.136841
O	1.755313	0.286371	-2.473024
H	2.485306	0.274203	-3.094566
O	-0.759394	-1.209246	-2.650253
H	-0.569773	-1.824272	-1.930614
H	0.097514	-0.782579	-2.813224
O	-2.000667	-1.406322	2.025848
H	-1.038505	-1.375157	2.152564
H	-2.141290	-2.188234	1.487585
O	-0.390086	2.609805	1.138562
H	-0.531457	3.447207	1.584395
H	0.286833	2.123198	1.671901
O	-2.076968	0.838397	-1.771146
H	-1.649449	-0.022358	-2.094704
H	-2.344006	0.769376	-0.739802
O	1.451558	1.308953	2.593987
H	1.235063	0.360777	2.502755
H	2.307904	1.390250	2.167783

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	1.394111
B1	O5	1.454648
B1	F4	1.406387
B1	F2	1.418794
O5	H6	0.959681
H7	O9	0.969259
H8	O15	0.969044
O9	H13	0.975809
H10	O26	1.027801
O11	H12	0.975626
O11	H14	0.986293
O15	H16	0.958829
O17	H18	0.965450
O17	H19	0.971028
O20	H21	0.970971
O20	H22	0.959629
O23	H24	0.959164
O23	H25	0.989675
O26	H28	1.067588
O26	H27	1.014082
O29	H31	0.959994
O29	H30	0.976848

Total SCF energy

	Value	Units
Total Energy	-1010.56248582	Eh
Nuclear Repulsion	1125.84798344	Eh
Electronic Energy	-2136.41046927	Eh
One Electron Energy	-3644.90307087	Eh
Two Electron Energy	1508.49260161	Eh
Potential Energy	-2014.93826131	Eh
Kinetic Energy	1004.37577549	Eh
Virial Ratio	2.00615976

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.98708	8.50877	1.52170
y	11.68936	-11.42393	0.26543
z	-0.88090	0.99491	0.11401
μ [Debye]			3.93692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56248582	Eh
Dispersion correction	-0.01389139	Eh
Final Single Point Energy	-1010.46211478	Eh
Nuclear Repulsion	1125.84798344	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF26_orca
B	0.976841	-1.257735	0.447254
F	2.307136	-1.066320	-0.007008
F	0.216192	-0.155829	0.060467
F	0.468190	-2.417351	-0.164083
O	0.900352	-1.329742	1.898435
H	1.396901	-2.068038	2.258658
H	0.649372	1.879418	-1.899402
H	2.078646	-0.133508	-1.661796
O	-0.102311	2.444623	-1.663618
H	-1.329401	1.543033	-1.808146
O	-2.594467	0.865402	0.641597
H	-1.920337	1.493336	0.961901
H	-0.049887	2.584843	-0.698999
H	-2.428033	0.028138	1.135737
O	1.755105	0.287762	-2.472725
H	2.483307	0.273397	-3.096453
O	-0.758781	-1.209533	-2.649691
H	-0.570928	-1.825698	-1.930897
H	0.098980	-0.783178	-2.810059
O	-1.999258	-1.405512	2.026404
H	-1.036894	-1.373811	2.152700
H	-2.139450	-2.187541	1.488209
O	-0.390155	2.607642	1.138137
H	-0.531785	3.444981	1.584053
H	0.288979	2.121652	1.669776
O	-2.077021	0.838811	-1.771296
H	-1.649109	-0.021962	-2.093567
H	-2.344375	0.770355	-0.739982
O	1.448635	1.308501	2.594300
H	1.233422	0.360114	2.501739
H	2.306985	1.391563	2.172855

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	1.393696
B1	O5	1.454978
B1	F4	1.406118
B1	F2	1.418689
O5	H6	0.959897
H7	O9	0.969576
H8	O15	0.969409
O9	H13	0.976166
H10	O26	1.027727
O11	H12	0.975370
O11	H14	0.986350
O15	H16	0.958917
O17	H18	0.965201
O17	H19	0.971211
O20	H21	0.971133
O20	H22	0.959623
O23	H24	0.959185
O23	H25	0.989974
O26	H28	1.067601
O26	H27	1.013853
O29	H31	0.959833
O29	H30	0.976894

Total SCF energy

	Value	Units
Total Energy	-1010.56255379	Eh
Nuclear Repulsion	1125.98893302	Eh
Electronic Energy	-2136.55148682	Eh
One Electron Energy	-3645.18523874	Eh
Two Electron Energy	1508.63375192	Eh
Potential Energy	-2014.93861830	Eh
Kinetic Energy	1004.37606450	Eh
Virial Ratio	2.00615953

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.98145	8.50835	1.52690
y	11.69499	-11.42904	0.26595
z	-0.87250	0.98920	0.11670
μ [Debye]			3.95066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56255379	Eh
Dispersion correction	-0.01389555	Eh
Final Single Point Energy	-1010.46212315	Eh
Nuclear Repulsion	1125.98893302	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF26_orca
B	0.976416	-1.258403	0.444912
F	2.306588	-1.069430	-0.010179
F	0.217007	-0.156100	0.059142
F	0.465369	-2.417561	-0.164263
O	0.901410	-1.328890	1.897011
H	1.397403	-2.066528	2.259620
H	0.649045	1.880855	-1.900106
H	2.080449	-0.131732	-1.661706
O	-0.102919	2.445850	-1.663722
H	-1.329578	1.543873	-1.809437
O	-2.592898	0.867623	0.640341
H	-1.917508	1.494426	0.960200
H	-0.050353	2.584140	-0.698438
H	-2.427252	0.030607	1.135082
O	1.754024	0.288468	-2.472311
H	2.479116	0.272403	-3.099709
O	-0.757731	-1.210531	-2.648083
H	-0.571967	-1.828045	-1.930174
H	0.100616	-0.783478	-2.804631
O	-1.996040	-1.403537	2.027073
H	-1.033458	-1.371167	2.152843
H	-2.135523	-2.186145	1.489541
O	-0.387399	2.604537	1.135605
H	-0.533203	3.440896	1.582004
H	0.285644	2.115802	1.673611
O	-2.077258	0.839814	-1.771835
H	-1.650058	-0.020763	-2.094313
H	-2.342942	0.771081	-0.739784
O	1.443485	1.307246	2.595033
H	1.230805	0.358403	2.499195
H	2.305529	1.394092	2.182200

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	1.393051
B1	O5	1.455742
B1	F4	1.405671
B1	F2	1.418512
O5	H6	0.960002
H7	O9	0.969818
H8	O15	0.969640
O9	H13	0.976555
H10	O26	1.027686
O11	H12	0.975368
O11	H14	0.986308
O15	H16	0.958981
O17	H18	0.965000
O17	H19	0.971412
O20	H21	0.971303
O20	H22	0.959620
O23	H24	0.959181
O23	H25	0.990605
O26	H28	1.067915
O26	H27	1.013452
O29	H31	0.959736
O29	H30	0.977098

Total SCF energy

	Value	Units
Total Energy	-1010.56270082	Eh
Nuclear Repulsion	1126.32054240	Eh
Electronic Energy	-2136.88324322	Eh
One Electron Energy	-3645.85158087	Eh
Two Electron Energy	1508.96833765	Eh
Potential Energy	-2014.93910315	Eh
Kinetic Energy	1004.37640232	Eh
Virial Ratio	2.00615934

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.97770	8.50680	1.52910
y	11.70225	-11.43624	0.26600
z	-0.84896	0.97796	0.12900
μ [Debye]			3.95863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56270082	Eh
Dispersion correction	-0.0139045	Eh
Final Single Point Energy	-1010.46212919	Eh
Nuclear Repulsion	1126.3205424	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF26_orca
B	0.976369	-1.258147	0.444923
F	2.306229	-1.069718	-0.011266
F	0.217547	-0.155470	0.058840
F	0.464348	-2.416815	-0.164397
O	0.901752	-1.328454	1.897223
H	1.397720	-2.065935	2.259595
H	0.648684	1.881164	-1.900063
H	2.080416	-0.132555	-1.662562
O	-0.102989	2.445937	-1.663323
H	-1.329537	1.543909	-1.809653
O	-2.592392	0.867349	0.640189
H	-1.916413	1.494321	0.959508
H	-0.050510	2.583458	-0.698069
H	-2.426459	0.030452	1.134777
O	1.753419	0.287755	-2.472498
H	2.478161	0.272272	-3.100136
O	-0.757550	-1.210711	-2.648376
H	-0.571686	-1.828164	-1.930184
H	0.100344	-0.782896	-2.804604
O	-1.994915	-1.402889	2.027430
H	-1.032379	-1.370637	2.152843
H	-2.134540	-2.185639	1.490117
O	-0.388396	2.603203	1.136103
H	-0.532375	3.440303	1.581577
H	0.288990	2.116519	1.670769
O	-2.077379	0.839858	-1.772380
H	-1.650243	-0.020881	-2.094279
H	-2.343991	0.771668	-0.740163
O	1.440764	1.306109	2.597325
H	1.230215	0.356924	2.499098
H	2.303600	1.395518	2.186441

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	1.393114
B1	O5	1.455914
B1	F4	1.405684
B1	F2	1.418500
O5	H6	0.959779
H7	O9	0.969550
H8	O15	0.969321
O9	H13	0.976412
H10	O26	1.027786
O11	H12	0.975708
O11	H14	0.986178
O15	H16	0.958864
O17	H18	0.965191
O17	H19	0.971296
O20	H21	0.971208
O20	H22	0.959634
O23	H24	0.959121
O23	H25	0.990748
O26	H28	1.068271
O26	H27	1.013378
O29	H31	0.959847
O29	H30	0.977206

Total SCF energy

	Value	Units
Total Energy	-1010.56275186	Eh
Nuclear Repulsion	1126.41157876	Eh
Electronic Energy	-2136.97433062	Eh
One Electron Energy	-3646.03235822	Eh
Two Electron Energy	1509.05802761	Eh
Potential Energy	-2014.93980651	Eh
Kinetic Energy	1004.37705465	Eh
Virial Ratio	2.00615874

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.97090	8.50690	1.53600
y	11.70286	-11.43389	0.26896
z	-0.84911	0.97664	0.12752
μ [Debye]			3.97683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56275186	Eh
Dispersion correction	-0.01390696	Eh
Final Single Point Energy	-1010.4621337	Eh
Nuclear Repulsion	1126.41157876	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF26_orca
B	0.976369	-1.258147	0.444923
F	2.306229	-1.069718	-0.011266
F	0.217547	-0.155470	0.058840
F	0.464348	-2.416815	-0.164397
O	0.901752	-1.328454	1.897223
H	1.397720	-2.065935	2.259595
H	0.648684	1.881164	-1.900063
H	2.080416	-0.132555	-1.662562
O	-0.102989	2.445937	-1.663323
H	-1.329537	1.543909	-1.809653
O	-2.592392	0.867349	0.640189
H	-1.916413	1.494321	0.959508
H	-0.050510	2.583458	-0.698069
H	-2.426459	0.030452	1.134777
O	1.753419	0.287755	-2.472498
H	2.478161	0.272272	-3.100136
O	-0.757550	-1.210711	-2.648376
H	-0.571686	-1.828164	-1.930184
H	0.100344	-0.782896	-2.804604
O	-1.994915	-1.402889	2.027430
H	-1.032379	-1.370637	2.152843
H	-2.134540	-2.185639	1.490117
O	-0.388396	2.603203	1.136103
H	-0.532375	3.440303	1.581577
H	0.288990	2.116519	1.670769
O	-2.077379	0.839858	-1.772380
H	-1.650243	-0.020881	-2.094279
H	-2.343991	0.771668	-0.740163
O	1.440764	1.306109	2.597325
H	1.230215	0.356924	2.499098
H	2.303600	1.395518	2.186441

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	1.393114
B1	O5	1.455914
B1	F4	1.405684
B1	F2	1.418500
O5	H6	0.959779
H7	O9	0.969550
H8	O15	0.969321
O9	H13	0.976412
H10	O26	1.027786
O11	H12	0.975708
O11	H14	0.986178
O15	H16	0.958864
O17	H18	0.965191
O17	H19	0.971296
O20	H21	0.971208
O20	H22	0.959634
O23	H24	0.959121
O23	H25	0.990748
O26	H28	1.068271
O26	H27	1.013378
O29	H31	0.959847
O29	H30	0.977206

Total SCF energy

	Value	Units
Total Energy	-1010.56275342	Eh
Nuclear Repulsion	1126.41157876	Eh
Electronic Energy	-2136.97433218	Eh
One Electron Energy	-3646.03237173	Eh
Two Electron Energy	1509.05803955	Eh
Potential Energy	-2014.93989871	Eh
Kinetic Energy	1004.37714529	Eh
Virial Ratio	2.00615865

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.97090	8.50683	1.53593
y	11.70286	-11.43392	0.26894
z	-0.84911	0.97671	0.12760
μ [Debye]			3.97667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56275342	Eh
Dispersion correction	-0.01390696	Eh
Final Single Point Energy	-1010.46213526	Eh
Nuclear Repulsion	1126.41157876	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