/8H2O/8h2O-BF3/gas CONF34

Title:	/8H2O/8h2O-BF3/gas CONF34_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495775
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 )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF34_orca
B	0.289322	-1.659519	0.252897
F	-0.546139	-1.342365	-0.843275
F	0.073324	-2.947121	0.645918
F	1.629554	-1.451249	-0.109327
O	-0.038044	-0.708430	1.371726
H	-0.905998	-0.132317	1.302667
H	0.714794	-0.141913	1.783340
H	2.074659	2.210972	-0.299036
H	-1.483919	3.331269	-0.889598
O	1.703991	0.840574	2.304792
H	1.510107	1.205208	3.170600
O	-2.083903	0.697388	1.173920
H	-1.854545	1.419254	0.554993
H	1.730835	1.600988	1.661435
H	-2.729818	0.117811	0.721111
O	1.645249	2.674262	0.434906
H	0.719786	2.776406	0.155221
O	-1.028496	2.542946	-0.586995
H	-0.779303	2.025999	-1.399933
O	-3.411910	-1.314178	-0.157501
H	-3.614512	-2.018957	0.460838
H	-2.601454	-1.594689	-0.596665
O	2.365929	0.730949	-1.591705
H	2.188791	-0.063356	-1.057084
H	3.185578	0.563385	-2.060860
O	-0.213557	1.075163	-2.616156
H	-0.538704	0.190482	-2.421530
H	0.744823	1.008179	-2.457416

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	1.363466
B1	F4	1.403853
B1	F2	1.414275
B1	O5	1.504499
O5	H6	1.044040
O5	H7	1.028170
H8	O16	0.968350
H9	O18	0.959391
O10	H14	0.996423
O10	H11	0.959256
O12	H13	0.978144
O12	H15	0.978852
O16	H17	0.972183
O18	H19	0.995088
O20	H21	0.959221
O20	H22	0.963530
O23	H25	0.959171
O23	H24	0.973713
O26	H27	0.962424
O26	H28	0.973744

Total SCF energy

	Value	Units
Total Energy	-934.26961549	Eh
Nuclear Repulsion	955.56816791	Eh
Electronic Energy	-1889.83778340	Eh
One Electron Energy	-3199.13817190	Eh
Two Electron Energy	1309.30038849	Eh
Potential Energy	-1862.88766266	Eh
Kinetic Energy	928.61804717	Eh
Virial Ratio	2.00608600

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.19825	3.10171	-0.09654
y	18.93189	-17.67894	1.25295
z	-1.23582	0.80365	-0.43217
μ [Debye]			3.37778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26961549	Eh
Dispersion correction	-0.01181325	Eh
Final Single Point Energy	-934.18081829	Eh
Nuclear Repulsion	955.56816791	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF34_orca
B	0.289906	-1.660410	0.254200
F	-0.546552	-1.344839	-0.841791
F	0.074147	-2.947536	0.649618
F	1.630259	-1.452824	-0.109272
O	-0.037242	-0.707789	1.371754
H	-0.905721	-0.131680	1.303066
H	0.715959	-0.141519	1.783139
H	2.074620	2.212175	-0.299768
H	-1.485065	3.330596	-0.889229
O	1.705694	0.840464	2.303504
H	1.511702	1.202413	3.170169
O	-2.083683	0.697065	1.173944
H	-1.853981	1.419262	0.555570
H	1.726386	1.602686	1.662034
H	-2.730049	0.118584	0.720300
O	1.645750	2.674936	0.434672
H	0.720056	2.777069	0.155819
O	-1.028446	2.543036	-0.586723
H	-0.779894	2.025608	-1.399793
O	-3.411689	-1.312848	-0.159793
H	-3.618286	-2.017828	0.458088
H	-2.600640	-1.595640	-0.596979
O	2.366404	0.730862	-1.591651
H	2.189089	-0.064305	-1.058752
H	3.185656	0.563896	-2.061770
O	-0.214363	1.075382	-2.615481
H	-0.537937	0.190541	-2.419292
H	0.744364	1.009785	-2.458298

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	1.363672
B1	F4	1.404190
B1	F2	1.414370
B1	O5	1.504473
O5	H6	1.044450
O5	H7	1.028208
H8	O16	0.968235
H9	O18	0.959303
O10	H14	0.996441
O10	H11	0.959035
O12	H13	0.978120
O12	H15	0.978888
O16	H17	0.972162
O18	H19	0.995285
O20	H21	0.959925
O20	H22	0.963796
O23	H25	0.959199
O23	H24	0.973505
O26	H27	0.962358
O26	H28	0.973739

Total SCF energy

	Value	Units
Total Energy	-934.26957374	Eh
Nuclear Repulsion	955.46617672	Eh
Electronic Energy	-1889.73575046	Eh
One Electron Energy	-3198.93743591	Eh
Two Electron Energy	1309.20168545	Eh
Potential Energy	-1862.88448497	Eh
Kinetic Energy	928.61491124	Eh
Virial Ratio	2.00608935

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.20824	3.10450	-0.10374
y	18.94235	-17.68725	1.25510
z	-1.24883	0.81484	-0.43399
μ [Debye]			3.38583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26957374	Eh
Dispersion correction	-0.011811	Eh
Final Single Point Energy	-934.18081024	Eh
Nuclear Repulsion	955.46617672	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF34_orca
B	0.290739	-1.661861	0.255632
F	-0.546168	-1.348754	-0.840874
F	0.075707	-2.948384	0.654150
F	1.631150	-1.454733	-0.108977
O	-0.036629	-0.707073	1.371132
H	-0.905901	-0.131410	1.302461
H	0.716856	-0.140990	1.782381
H	2.074231	2.213575	-0.298640
H	-1.486908	3.329943	-0.888579
O	1.706686	0.840051	2.302587
H	1.512155	1.202606	3.168755
O	-2.083306	0.696695	1.174144
H	-1.853570	1.419150	0.556090
H	1.730162	1.601977	1.660699
H	-2.729621	0.118763	0.719650
O	1.644698	2.676021	0.435567
H	0.719218	2.777926	0.156158
O	-1.029337	2.542926	-0.586257
H	-0.779903	2.025968	-1.399598
O	-3.411985	-1.310630	-0.163294
H	-3.623963	-2.015493	0.453525
H	-2.599749	-1.596113	-0.596941
O	2.366526	0.730898	-1.592493
H	2.189930	-0.063871	-1.059029
H	3.185875	0.564419	-2.062623
O	-0.216093	1.074742	-2.613941
H	-0.537468	0.189652	-2.415263
H	0.743110	1.011131	-2.459132

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	1.363890
B1	F4	1.404473
B1	F2	1.414487
B1	O5	1.504370
O5	H6	1.044862
O5	H7	1.028258
H8	O16	0.968202
H9	O18	0.959253
O10	H14	0.996545
O10	H11	0.958924
O12	H13	0.978116
O12	H15	0.978925
O16	H17	0.972094
O18	H19	0.995483
O20	H21	0.960329
O20	H22	0.963990
O23	H25	0.959203
O23	H24	0.973359
O26	H27	0.962361
O26	H28	0.973695

Total SCF energy

	Value	Units
Total Energy	-934.26952966	Eh
Nuclear Repulsion	955.34239307	Eh
Electronic Energy	-1889.61192273	Eh
One Electron Energy	-3198.69448190	Eh
Two Electron Energy	1309.08255916	Eh
Potential Energy	-1862.88282836	Eh
Kinetic Energy	928.61329869	Eh
Virial Ratio	2.00609105

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.21493	3.11069	-0.10424
y	18.96019	-17.69918	1.26100
z	-1.26354	0.82763	-0.43591
μ [Debye]			3.40166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26952966	Eh
Dispersion correction	-0.01180849	Eh
Final Single Point Energy	-934.18081273	Eh
Nuclear Repulsion	955.34239307	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF34_orca
B	0.292224	-1.663637	0.257152
F	-0.544013	-1.353666	-0.840952
F	0.078353	-2.949490	0.658725
F	1.632479	-1.456477	-0.107910
O	-0.035565	-0.706126	1.369865
H	-0.905646	-0.131143	1.301112
H	0.718099	-0.140196	1.781320
H	2.073743	2.215424	-0.298357
H	-1.489168	3.329370	-0.888078
O	1.708335	0.839983	2.301308
H	1.514163	1.201938	3.168000
O	-2.082353	0.696151	1.173911
H	-1.852985	1.419270	0.556313
H	1.731783	1.602357	1.659895
H	-2.728460	0.118498	0.718714
O	1.644129	2.677495	0.436004
H	0.718546	2.779261	0.156785
O	-1.029798	2.543549	-0.585160
H	-0.782223	2.024603	-1.397936
O	-3.412977	-1.307065	-0.167657
H	-3.630836	-2.011605	0.446733
H	-2.599702	-1.595100	-0.597471
O	2.366922	0.731350	-1.593196
H	2.190809	-0.063256	-1.059337
H	3.186149	0.564916	-2.063463
O	-0.218349	1.072900	-2.610664
H	-0.538416	0.187657	-2.409898
H	0.741199	1.010157	-2.458461

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	1.363972
B1	F4	1.404446
B1	F2	1.414640
B1	O5	1.504129
O5	H6	1.045167
O5	H7	1.028388
H8	O16	0.968176
H9	O18	0.959320
O10	H14	0.996581
O10	H11	0.959098
O12	H13	0.978232
O12	H15	0.978949
O16	H17	0.972123
O18	H19	0.995592
O20	H21	0.959851
O20	H22	0.963909
O23	H25	0.959158
O23	H24	0.973355
O26	H27	0.962499
O26	H28	0.973568

Total SCF energy

	Value	Units
Total Energy	-934.26948893	Eh
Nuclear Repulsion	955.24771563	Eh
Electronic Energy	-1889.51720456	Eh
One Electron Energy	-3198.50757515	Eh
Two Electron Energy	1308.99037058	Eh
Potential Energy	-1862.88272573	Eh
Kinetic Energy	928.61323680	Eh
Virial Ratio	2.00609107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.23533	3.12292	-0.11241
y	18.97822	-17.71466	1.26356
z	-1.27748	0.84059	-0.43689
μ [Debye]			3.41028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26948893	Eh
Dispersion correction	-0.01180694	Eh
Final Single Point Energy	-934.18081523	Eh
Nuclear Repulsion	955.24771563	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF34_orca
B	0.292224	-1.663637	0.257152
F	-0.544013	-1.353666	-0.840952
F	0.078353	-2.949490	0.658725
F	1.632479	-1.456477	-0.107910
O	-0.035565	-0.706126	1.369865
H	-0.905646	-0.131143	1.301112
H	0.718099	-0.140196	1.781320
H	2.073743	2.215424	-0.298357
H	-1.489168	3.329370	-0.888078
O	1.708335	0.839983	2.301308
H	1.514163	1.201938	3.168000
O	-2.082353	0.696151	1.173911
H	-1.852985	1.419270	0.556313
H	1.731783	1.602357	1.659895
H	-2.728460	0.118498	0.718714
O	1.644129	2.677495	0.436004
H	0.718546	2.779261	0.156785
O	-1.029798	2.543549	-0.585160
H	-0.782223	2.024603	-1.397936
O	-3.412977	-1.307065	-0.167657
H	-3.630836	-2.011605	0.446733
H	-2.599702	-1.595100	-0.597471
O	2.366922	0.731350	-1.593196
H	2.190809	-0.063256	-1.059337
H	3.186149	0.564916	-2.063463
O	-0.218349	1.072900	-2.610664
H	-0.538416	0.187657	-2.409898
H	0.741199	1.010157	-2.458461

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	1.363972
B1	F4	1.404446
B1	F2	1.414640
B1	O5	1.504129
O5	H6	1.045167
O5	H7	1.028388
H8	O16	0.968176
H9	O18	0.959320
O10	H14	0.996581
O10	H11	0.959098
O12	H13	0.978232
O12	H15	0.978949
O16	H17	0.972123
O18	H19	0.995592
O20	H21	0.959851
O20	H22	0.963909
O23	H25	0.959158
O23	H24	0.973355
O26	H27	0.962499
O26	H28	0.973568

Total SCF energy

	Value	Units
Total Energy	-934.26948297	Eh
Nuclear Repulsion	955.24771563	Eh
Electronic Energy	-1889.51719860	Eh
One Electron Energy	-3198.50720961	Eh
Two Electron Energy	1308.99001101	Eh
Potential Energy	-1862.88233891	Eh
Kinetic Energy	928.61285595	Eh
Virial Ratio	2.00609148

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.23533	3.12297	-0.11236
y	18.97822	-17.71462	1.26360
z	-1.27748	0.84059	-0.43689
μ [Debye]			3.41035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26948297	Eh
Dispersion correction	-0.01180694	Eh
Final Single Point Energy	-934.18080926	Eh
Nuclear Repulsion	955.24771563	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