/8H2O/8h2O-BF3/gas CONF2

Title:	/8H2O/8h2O-BF3/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495743
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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]

28
/8H2O/8h2O-BF3/gas CONF2_orca
B	-0.404112	-1.226076	-0.054506
F	-1.576016	-1.962315	-0.039349
F	0.710867	-2.060323	-0.210282
F	-0.438416	-0.306328	-1.114825
O	-0.272532	-0.518954	1.251951
H	0.635631	-0.097179	1.436956
H	-1.057972	0.189210	1.463931
H	2.121848	3.360005	-0.488124
H	-4.376663	-0.272950	-0.235407
O	-2.058748	1.114445	1.594748
H	-1.868806	1.782701	0.894921
O	1.995118	0.621877	1.589185
H	2.670229	0.070771	1.167874
H	-2.891129	0.661363	1.339567
H	1.932593	1.420986	1.032316
O	1.607683	2.557637	-0.375038
H	1.858374	1.953343	-1.119345
O	-4.040124	-0.520678	0.628669
H	-3.425666	-1.245381	0.461384
O	3.274087	-1.140201	-0.340626
H	3.987669	-1.781450	-0.347657
H	2.445908	-1.645286	-0.302825
O	2.230653	0.734749	-2.212664
H	2.775566	0.097284	-1.723176
H	1.391317	0.282149	-2.342110
O	-1.249083	2.589481	-0.524473
H	-0.294323	2.730939	-0.406625
H	-1.293607	1.870744	-1.160992

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	F2	1.384065
B1	F4	1.404062
B1	O5	1.491363
B1	F3	1.401218
O5	H6	1.018274
O5	H7	1.078586
H8	O16	0.959661
H9	O18	0.959820
O10	H11	0.986104
O10	H14	0.981457
O12	H15	0.976006
O12	H13	0.967985
O16	H17	0.990964
O18	H19	0.964747
O20	H22	0.970783
O20	H21	0.959400
O23	H25	0.962335
O23	H24	0.971025
O26	H27	0.972350
O26	H28	0.961104

Total SCF energy

	Value	Units
Total Energy	-934.27156707	Eh
Nuclear Repulsion	954.73514896	Eh
Electronic Energy	-1889.00671603	Eh
One Electron Energy	-3197.22024742	Eh
Two Electron Energy	1308.21353139	Eh
Potential Energy	-1862.87654027	Eh
Kinetic Energy	928.60497320	Eh
Virial Ratio	2.00610227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.89918	-4.44299	1.45619
y	13.76298	-13.50656	0.25642
z	1.07811	-2.21038	-1.13226
μ [Debye]			4.73366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27156707	Eh
Dispersion correction	-0.01195176	Eh
Final Single Point Energy	-934.181764	Eh
Nuclear Repulsion	954.73514896	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF2_orca
B	-0.405703	-1.228891	-0.055133
F	-1.577554	-1.965226	-0.041264
F	0.709587	-2.062898	-0.210979
F	-0.439721	-0.308392	-1.115260
O	-0.274130	-0.520770	1.250491
H	0.634377	-0.098172	1.434819
H	-1.059192	0.188577	1.462202
H	2.121829	3.360005	-0.486690
H	-4.377217	-0.277068	-0.231429
O	-2.056962	1.117231	1.594246
H	-1.866403	1.783239	0.892190
O	1.992083	0.622837	1.587689
H	2.668389	0.072764	1.167195
H	-2.889558	0.663783	1.341133
H	1.929525	1.422101	1.030655
O	1.607392	2.557819	-0.376446
H	1.860328	1.953139	-1.120066
O	-4.037071	-0.521812	0.631309
H	-3.422205	-1.245643	0.462567
O	3.272039	-1.140637	-0.340728
H	3.987273	-1.779564	-0.350573
H	2.444578	-1.647096	-0.301738
O	2.232451	0.735798	-2.209697
H	2.775963	0.098522	-1.718268
H	1.393134	0.282846	-2.338824
O	-1.247845	2.592032	-0.525190
H	-0.292998	2.730742	-0.405116
H	-1.292040	1.875292	-1.163621

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	F2	1.384058
B1	F4	1.404402
B1	O5	1.491107
B1	F3	1.401331
O5	H6	1.018799
O5	H7	1.079035
H8	O16	0.959323
H9	O18	0.959122
O10	H11	0.986287
O10	H14	0.981273
O12	H15	0.976229
O12	H13	0.967877
O16	H17	0.991254
O18	H19	0.964606
O20	H22	0.970934
O20	H21	0.959106
O23	H25	0.962441
O23	H24	0.971097
O26	H27	0.972312
O26	H28	0.960866

Total SCF energy

	Value	Units
Total Energy	-934.27160579	Eh
Nuclear Repulsion	954.75370734	Eh
Electronic Energy	-1889.02531313	Eh
One Electron Energy	-3197.25405023	Eh
Two Electron Energy	1308.22873710	Eh
Potential Energy	-1862.87796555	Eh
Kinetic Energy	928.60635977	Eh
Virial Ratio	2.00610080

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.91290	-4.45127	1.46164
y	13.78354	-13.52732	0.25622
z	1.08832	-2.21792	-1.12960
μ [Debye]			4.74031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27160579	Eh
Dispersion correction	-0.01195404	Eh
Final Single Point Energy	-934.18178736	Eh
Nuclear Repulsion	954.75370734	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF2_orca
B	-0.411025	-1.237719	-0.058842
F	-1.582666	-1.974373	-0.048151
F	0.704491	-2.072339	-0.213313
F	-0.443138	-0.315800	-1.119465
O	-0.279960	-0.527497	1.244637
H	0.629644	-0.102946	1.427104
H	-1.060620	0.188950	1.455206
H	2.121683	3.361281	-0.481497
H	-4.378734	-0.293966	-0.214754
O	-2.050369	1.125840	1.590586
H	-1.856439	1.788555	0.885334
O	1.978903	0.625458	1.582695
H	2.659814	0.078417	1.166328
H	-2.883964	0.673696	1.340704
H	1.916353	1.424544	1.024220
O	1.608498	2.558286	-0.377035
H	1.862400	1.953245	-1.121975
O	-4.026632	-0.530172	0.644407
H	-3.406859	-1.248418	0.470475
O	3.263944	-1.141868	-0.339486
H	3.985107	-1.773088	-0.361923
H	2.439054	-1.653267	-0.302101
O	2.239214	0.739435	-2.194121
H	2.776496	0.099073	-1.698649
H	1.400055	0.286633	-2.327573
O	-1.241129	2.599176	-0.524321
H	-0.285067	2.735185	-0.409763
H	-1.288692	1.894209	-1.175259

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	F2	1.384022
B1	F4	1.405662
B1	O5	1.490185
B1	F3	1.401723
O5	H6	1.020253
O5	H7	1.080308
H8	O16	0.958682
H9	O18	0.958085
O10	H11	0.987006
O10	H14	0.980692
O12	H15	0.976906
O12	H13	0.967603
O16	H17	0.992712
O18	H19	0.964494
O20	H22	0.971272
O20	H21	0.958654
O23	H25	0.962822
O23	H24	0.971714
O26	H27	0.972459
O26	H28	0.960709

Total SCF energy

	Value	Units
Total Energy	-934.27178961	Eh
Nuclear Repulsion	955.04269149	Eh
Electronic Energy	-1889.31448110	Eh
One Electron Energy	-3197.84005572	Eh
Two Electron Energy	1308.52557462	Eh
Potential Energy	-1862.87836584	Eh
Kinetic Energy	928.60657623	Eh
Virial Ratio	2.00610077

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.95573	-4.47424	1.48149
y	13.86653	-13.59226	0.27427
z	1.10749	-2.25755	-1.15006
μ [Debye]			4.81782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27178961	Eh
Dispersion correction	-0.01196596	Eh
Final Single Point Energy	-934.18183872	Eh
Nuclear Repulsion	955.04269149	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF2_orca
B	-0.410821	-1.237425	-0.060472
F	-1.582370	-1.974427	-0.049886
F	0.704414	-2.072675	-0.213874
F	-0.442179	-0.316320	-1.121722
O	-0.280915	-0.527929	1.243384
H	0.628171	-0.102776	1.426429
H	-1.060864	0.189232	1.453290
H	2.121850	3.362311	-0.478475
H	-4.380072	-0.298716	-0.211822
O	-2.048592	1.127412	1.588038
H	-1.856146	1.789357	0.881595
O	1.976117	0.625933	1.581674
H	2.657692	0.078360	1.167006
H	-2.882967	0.675047	1.340907
H	1.913886	1.424402	1.022158
O	1.607208	2.559418	-0.377703
H	1.869420	1.952437	-1.118613
O	-4.024890	-0.531790	0.647574
H	-3.403587	-1.249166	0.474490
O	3.263015	-1.142145	-0.340969
H	3.984463	-1.773181	-0.364294
H	2.438593	-1.653843	-0.300646
O	2.238093	0.738806	-2.192096
H	2.774880	0.098595	-1.695390
H	1.398730	0.286570	-2.325860
O	-1.239840	2.602042	-0.525929
H	-0.283340	2.733967	-0.408559
H	-1.289590	1.897029	-1.176766

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	F2	1.384128
B1	F4	1.405585
B1	O5	1.490067
B1	F3	1.401757
O5	H6	1.020146
O5	H7	1.080139
H8	O16	0.958983
H9	O18	0.958665
O10	H11	0.987050
O10	H14	0.980760
O12	H15	0.976977
O12	H13	0.967642
O16	H17	0.993040
O18	H19	0.964678
O20	H22	0.971150
O20	H21	0.958769
O23	H25	0.962777
O23	H24	0.971971
O26	H27	0.972662
O26	H28	0.960785

Total SCF energy

	Value	Units
Total Energy	-934.27185833	Eh
Nuclear Repulsion	955.17397653	Eh
Electronic Energy	-1889.44583486	Eh
One Electron Energy	-3198.10257532	Eh
Two Electron Energy	1308.65674046	Eh
Potential Energy	-1862.87807544	Eh
Kinetic Energy	928.60621710	Eh
Virial Ratio	2.00610123

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.95589	-4.47028	1.48561
y	13.86308	-13.59349	0.26959
z	1.13000	-2.26868	-1.13868
μ [Debye]			4.80682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27185833	Eh
Dispersion correction	-0.01197051	Eh
Final Single Point Energy	-934.18185176	Eh
Nuclear Repulsion	955.17397653	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF2_orca
B	-0.409331	-1.234817	-0.061936
F	-1.581018	-1.972032	-0.051227
F	0.705659	-2.070543	-0.214283
F	-0.439876	-0.314769	-1.123204
O	-0.281109	-0.526843	1.242995
H	0.627016	-0.101445	1.427490
H	-1.061222	0.189715	1.451772
H	2.124246	3.361463	-0.477676
H	-4.382330	-0.303273	-0.209976
O	-2.047785	1.127556	1.584683
H	-1.856821	1.789942	0.878442
O	1.975735	0.624933	1.582889
H	2.657370	0.076783	1.169015
H	-2.882991	0.675350	1.339223
H	1.914089	1.423762	1.024015
O	1.608216	2.559316	-0.374229
H	1.863827	1.953344	-1.118170
O	-4.024725	-0.532932	0.650212
H	-3.402459	-1.250363	0.479597
O	3.263835	-1.142426	-0.341136
H	3.983555	-1.775751	-0.365815
H	2.439033	-1.653185	-0.301460
O	2.237964	0.737870	-2.190870
H	2.773077	0.096177	-1.694012
H	1.397593	0.288633	-2.327637
O	-1.238345	2.603724	-0.528226
H	-0.281335	2.732061	-0.408556
H	-1.291512	1.898273	-1.178451

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	F2	1.384359
B1	F4	1.404888
B1	O5	1.490139
B1	F3	1.401731
O5	H6	1.019653
O5	H7	1.079639
H8	O16	0.959389
H9	O18	0.959452
O10	H11	0.986914
O10	H14	0.980974
O12	H15	0.976866
O12	H13	0.967671
O16	H17	0.992969
O18	H19	0.964900
O20	H22	0.970952
O20	H21	0.959013
O23	H25	0.962675
O23	H24	0.972103
O26	H27	0.972964
O26	H28	0.960875

Total SCF energy

	Value	Units
Total Energy	-934.27190400	Eh
Nuclear Repulsion	955.32301387	Eh
Electronic Energy	-1889.59491787	Eh
One Electron Energy	-3198.40252024	Eh
Two Electron Energy	1308.80760237	Eh
Potential Energy	-1862.87769195	Eh
Kinetic Energy	928.60578795	Eh
Virial Ratio	2.00610175

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.93234	-4.46081	1.47153
y	13.84090	-13.57504	0.26586
z	1.13839	-2.27770	-1.13932
μ [Debye]			4.77839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.271904	Eh
Dispersion correction	-0.01197362	Eh
Final Single Point Energy	-934.18185273	Eh
Nuclear Repulsion	955.32301387	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF2_orca
B	-0.409331	-1.234817	-0.061936
F	-1.581018	-1.972032	-0.051227
F	0.705659	-2.070543	-0.214283
F	-0.439876	-0.314769	-1.123204
O	-0.281109	-0.526843	1.242995
H	0.627016	-0.101445	1.427490
H	-1.061222	0.189715	1.451772
H	2.124246	3.361463	-0.477676
H	-4.382330	-0.303273	-0.209976
O	-2.047785	1.127556	1.584683
H	-1.856821	1.789942	0.878442
O	1.975735	0.624933	1.582889
H	2.657370	0.076783	1.169015
H	-2.882991	0.675350	1.339223
H	1.914089	1.423762	1.024015
O	1.608216	2.559316	-0.374229
H	1.863827	1.953344	-1.118170
O	-4.024725	-0.532932	0.650212
H	-3.402459	-1.250363	0.479597
O	3.263835	-1.142426	-0.341136
H	3.983555	-1.775751	-0.365815
H	2.439033	-1.653185	-0.301460
O	2.237964	0.737870	-2.190870
H	2.773077	0.096177	-1.694012
H	1.397593	0.288633	-2.327637
O	-1.238345	2.603724	-0.528226
H	-0.281335	2.732061	-0.408556
H	-1.291512	1.898273	-1.178451

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	F2	1.384359
B1	F4	1.404888
B1	O5	1.490139
B1	F3	1.401731
O5	H6	1.019653
O5	H7	1.079639
H8	O16	0.959389
H9	O18	0.959452
O10	H11	0.986914
O10	H14	0.980974
O12	H15	0.976866
O12	H13	0.967671
O16	H17	0.992969
O18	H19	0.964900
O20	H22	0.970952
O20	H21	0.959013
O23	H25	0.962675
O23	H24	0.972103
O26	H27	0.972964
O26	H28	0.960875

Total SCF energy

	Value	Units
Total Energy	-934.27189818	Eh
Nuclear Repulsion	955.32301387	Eh
Electronic Energy	-1889.59491204	Eh
One Electron Energy	-3198.40227382	Eh
Two Electron Energy	1308.80736178	Eh
Potential Energy	-1862.87734610	Eh
Kinetic Energy	928.60544792	Eh
Virial Ratio	2.00610211

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.93234	-4.46076	1.47158
y	13.84090	-13.57499	0.26590
z	1.13839	-2.27765	-1.13926
μ [Debye]			4.77841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27189818	Eh
Dispersion correction	-0.01197362	Eh
Final Single Point Energy	-934.1818469	Eh
Nuclear Repulsion	955.32301387	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