/4H2O/4H2O-BF3/gas CONF2

Title:	/4H2O/4H2O-BF3/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499112
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H8BF3O4
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF2_orca
B	0.375596	-0.742304	0.323824
F	1.612867	-1.124306	0.776921
F	0.199414	-1.023633	-1.022270
F	-0.661810	-1.251604	1.073159
O	0.318146	0.803051	0.499964
H	1.195096	1.248804	0.354533
H	-0.433509	1.258465	-0.020630
H	-2.320655	-1.164054	-1.219607
O	-1.638322	1.743689	-0.817977
H	-2.240962	0.961047	-0.802714
O	2.761962	1.731161	0.185920
H	3.121420	1.985411	1.040835
H	-1.412779	1.877136	-1.743139
H	3.202721	0.907277	-0.040713
O	-2.933479	-0.626458	-0.707502
H	-2.744578	-0.891034	0.199268

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	1.386418
B1	O5	1.556421
B1	F2	1.371883
B1	F4	1.377353
O5	H6	0.994428
O5	H7	1.021472
H8	O15	0.962712
O9	H10	0.987895
O9	H13	0.961563
O11	H14	0.961465
O11	H12	0.961630
O15	H16	0.963284

Total SCF energy

	Value	Units
Total Energy	-629.11203812	Eh
Nuclear Repulsion	454.43868450	Eh
Electronic Energy	-1083.55072262	Eh
One Electron Energy	-1778.41894382	Eh
Two Electron Energy	694.86822120	Eh
Potential Energy	-1254.48924319	Eh
Kinetic Energy	625.37720508	Eh
Virial Ratio	2.00597213

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.91589	3.76317	0.84728
y	9.79497	-8.60102	1.19395
z	-3.22049	2.79086	-0.42963
μ [Debye]			3.87820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11203812	Eh
Dispersion correction	-0.00545787	Eh
Final Single Point Energy	-629.06148704	Eh
Nuclear Repulsion	454.4386845	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF2_orca
B	0.376220	-0.741908	0.325659
F	1.615149	-1.122680	0.777241
F	0.199562	-1.024270	-1.020223
F	-0.659577	-1.253038	1.077136
O	0.318448	0.803747	0.499189
H	1.196023	1.248626	0.350993
H	-0.432869	1.257951	-0.023277
H	-2.322751	-1.165493	-1.221739
O	-1.639303	1.744287	-0.816836
H	-2.239175	0.959840	-0.803430
O	2.763656	1.731191	0.183436
H	3.116798	1.984692	1.040387
H	-1.417821	1.883368	-1.740993
H	3.200567	0.902229	-0.036393
O	-2.933085	-0.626234	-0.708774
H	-2.740708	-0.889656	0.197495

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	1.386483
B1	O5	1.556438
B1	F2	1.372537
B1	F4	1.377987
O5	H6	0.994996
O5	H7	1.021640
H8	O15	0.962518
O9	H10	0.987615
O9	H13	0.960450
O11	H14	0.962494
O11	H12	0.960904
O15	H16	0.963184

Total SCF energy

	Value	Units
Total Energy	-629.11204869	Eh
Nuclear Repulsion	454.34900364	Eh
Electronic Energy	-1083.46105233	Eh
One Electron Energy	-1778.22926543	Eh
Two Electron Energy	694.76821311	Eh
Potential Energy	-1254.48819270	Eh
Kinetic Energy	625.37614401	Eh
Virial Ratio	2.00597385

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.93014	3.76606	0.83592
y	9.79315	-8.60115	1.19200
z	-3.23464	2.80252	-0.43212
μ [Debye]			3.86015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11204869	Eh
Dispersion correction	-0.00545756	Eh
Final Single Point Energy	-629.06151904	Eh
Nuclear Repulsion	454.34900364	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF2_orca
B	0.377516	-0.740444	0.327649
F	1.618616	-1.118172	0.779161
F	0.200871	-1.025415	-1.017648
F	-0.656181	-1.253489	1.081983
O	0.317608	0.805224	0.498388
H	1.195620	1.249219	0.346150
H	-0.433655	1.258504	-0.025581
H	-2.325285	-1.168623	-1.226132
O	-1.640647	1.745742	-0.815542
H	-2.238531	0.959933	-0.805119
O	2.764459	1.726212	0.178949
H	3.109335	1.983396	1.037789
H	-1.427145	1.896088	-1.739083
H	3.197817	0.891007	-0.028092
O	-2.928591	-0.625698	-0.708830
H	-2.730669	-0.890824	0.195823

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	1.386447
B1	O5	1.556223
B1	F2	1.373634
B1	F4	1.378682
O5	H6	0.995597
O5	H7	1.021960
H8	O15	0.962469
O9	H10	0.987456
O9	H13	0.959747
O11	H14	0.963448
O11	H12	0.960567
O15	H16	0.963256

Total SCF energy

	Value	Units
Total Energy	-629.11211469	Eh
Nuclear Repulsion	454.38157865	Eh
Electronic Energy	-1083.49369335	Eh
One Electron Energy	-1778.29438733	Eh
Two Electron Energy	694.80069398	Eh
Potential Energy	-1254.48385963	Eh
Kinetic Energy	625.37174494	Eh
Virial Ratio	2.00598103

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.95639	3.77141	0.81502
y	9.78537	-8.59292	1.19245
z	-3.25535	2.81623	-0.43912
μ [Debye]			3.83721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11211469	Eh
Dispersion correction	-0.00545893	Eh
Final Single Point Energy	-629.06155372	Eh
Nuclear Repulsion	454.38157865	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF2_orca
B	0.378815	-0.738447	0.328829
F	1.620805	-1.112433	0.783064
F	0.204317	-1.028233	-1.015407
F	-0.653834	-1.252249	1.084356
O	0.316113	0.807080	0.495695
H	1.194436	1.249662	0.339784
H	-0.434781	1.259249	-0.030184
H	-2.326306	-1.168817	-1.231130
O	-1.644259	1.747415	-0.813316
H	-2.237607	0.957866	-0.807668
O	2.764808	1.718795	0.175307
H	3.103332	1.982119	1.035141
H	-1.438227	1.912125	-1.736476
H	3.192970	0.877519	-0.017558
O	-2.925018	-0.627736	-0.706569
H	-2.714422	-0.891246	0.195987

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	1.386144
B1	O5	1.555773
B1	F2	1.374312
B1	F4	1.378832
O5	H6	0.995810
O5	H7	1.022178
H8	O15	0.962491
O9	H10	0.987665
O9	H13	0.960106
O11	H14	0.963465
O11	H12	0.960860
O15	H16	0.963533

Total SCF energy

	Value	Units
Total Energy	-629.11224890	Eh
Nuclear Repulsion	454.49987762	Eh
Electronic Energy	-1083.61212652	Eh
One Electron Energy	-1778.52309764	Eh
Two Electron Energy	694.91097112	Eh
Potential Energy	-1254.48271053	Eh
Kinetic Energy	625.37046163	Eh
Virial Ratio	2.00598331

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.97637	3.78098	0.80461
y	9.77955	-8.57949	1.20006
z	-3.27549	2.82680	-0.44869
μ [Debye]			3.84547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.1122489	Eh
Dispersion correction	-0.00546246	Eh
Final Single Point Energy	-629.06157646	Eh
Nuclear Repulsion	454.49987762	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF2_orca
B	0.379616	-0.736503	0.328510
F	1.621479	-1.107874	0.785306
F	0.207210	-1.029245	-1.015034
F	-0.653222	-1.249755	1.083815
O	0.314803	0.808792	0.492645
H	1.193029	1.250866	0.335439
H	-0.437258	1.261170	-0.031691
H	-2.326730	-1.170570	-1.234855
O	-1.646988	1.749298	-0.813033
H	-2.240204	0.959469	-0.806273
O	2.765096	1.711567	0.174313
H	3.101809	1.981526	1.032980
H	-1.446680	1.919303	-1.736477
H	3.188440	0.866125	-0.008394
O	-2.918951	-0.628471	-0.703913
H	-2.700304	-0.893021	0.196510

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	1.385833
B1	O5	1.555338
B1	F2	1.374337
B1	F4	1.378647
O5	H6	0.995703
O5	H7	1.022335
H8	O15	0.962547
O9	H10	0.987816
O9	H13	0.960091
O11	H14	0.963003
O11	H12	0.961022
O15	H16	0.963615

Total SCF energy

	Value	Units
Total Energy	-629.11239326	Eh
Nuclear Repulsion	454.72859659	Eh
Electronic Energy	-1083.84098986	Eh
One Electron Energy	-1778.98193476	Eh
Two Electron Energy	695.14094491	Eh
Potential Energy	-1254.48581434	Eh
Kinetic Energy	625.37342107	Eh
Virial Ratio	2.00597878

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.99105	3.78442	0.79337
y	9.76724	-8.56617	1.20107
z	-3.27830	2.82719	-0.45111
μ [Debye]			3.83424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11239326	Eh
Dispersion correction	-0.00546673	Eh
Final Single Point Energy	-629.06158361	Eh
Nuclear Repulsion	454.72859659	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF2_orca
B	0.379925	-0.735271	0.327254
F	1.621132	-1.105792	0.785739
F	0.209277	-1.029537	-1.016101
F	-0.653643	-1.247958	1.081922
O	0.314127	0.810001	0.490220
H	1.192318	1.252746	0.335518
H	-0.438383	1.262341	-0.033535
H	-2.327153	-1.168822	-1.236037
O	-1.649863	1.749960	-0.812899
H	-2.242200	0.959422	-0.806108
O	2.766008	1.708334	0.175379
H	3.104256	1.982013	1.032132
H	-1.448531	1.918804	-1.736061
H	3.186468	0.860924	-0.003739
O	-2.918269	-0.629512	-0.701319
H	-2.694321	-0.894972	0.197479

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	1.385755
B1	O5	1.555234
B1	F2	1.374078
B1	F4	1.378635
O5	H6	0.995578
O5	H7	1.022351
H8	O15	0.962391
O9	H10	0.987856
O9	H13	0.959829
O11	H14	0.962795
O11	H12	0.960905
O15	H16	0.963566

Total SCF energy

	Value	Units
Total Energy	-629.11244972	Eh
Nuclear Repulsion	454.80381242	Eh
Electronic Energy	-1083.91626214	Eh
One Electron Energy	-1779.12593287	Eh
Two Electron Energy	695.20967073	Eh
Potential Energy	-1254.48691348	Eh
Kinetic Energy	625.37446376	Eh
Virial Ratio	2.00597720

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.99210	3.78852	0.79642
y	9.75952	-8.55810	1.20142
z	-3.27166	2.82104	-0.45062
μ [Debye]			3.83866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11244972	Eh
Dispersion correction	-0.00546848	Eh
Final Single Point Energy	-629.06158239	Eh
Nuclear Repulsion	454.80381242	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF2_orca
B	0.380256	-0.734080	0.325820
F	1.621601	-1.104590	0.783497
F	0.208793	-1.028849	-1.017340
F	-0.652889	-1.246554	1.081495
O	0.314546	0.811251	0.488097
H	1.192709	1.254380	0.334398
H	-0.439115	1.263422	-0.034012
H	-2.328778	-1.168648	-1.236594
O	-1.651536	1.749925	-0.813219
H	-2.243684	0.959272	-0.803940
O	2.767947	1.707405	0.177412
H	3.107030	1.982508	1.033298
H	-1.449614	1.914887	-1.737139
H	3.185221	0.857771	0.000768
O	-2.919190	-0.630202	-0.700418
H	-2.692149	-0.895215	0.197720

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	1.385773
B1	O5	1.555217
B1	F2	1.373930
B1	F4	1.378790
O5	H6	0.995569
O5	H7	1.022282
H8	O15	0.962286
O9	H10	0.987855
O9	H13	0.960007
O11	H14	0.962912
O11	H12	0.960833
O15	H16	0.963551

Total SCF energy

	Value	Units
Total Energy	-629.11247254	Eh
Nuclear Repulsion	454.80000635	Eh
Electronic Energy	-1083.91247889	Eh
One Electron Energy	-1779.11357024	Eh
Two Electron Energy	695.20109135	Eh
Potential Energy	-1254.48651475	Eh
Kinetic Energy	625.37404221	Eh
Virial Ratio	2.00597791

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.99420	3.79055	0.79636
y	9.74986	-8.55159	1.19827
z	-3.26018	2.81334	-0.44684
μ [Debye]			3.82935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11247254	Eh
Dispersion correction	-0.00546897	Eh
Final Single Point Energy	-629.06158473	Eh
Nuclear Repulsion	454.80000635	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF2_orca
B	0.380256	-0.734080	0.325820
F	1.621601	-1.104590	0.783497
F	0.208793	-1.028849	-1.017340
F	-0.652889	-1.246554	1.081495
O	0.314546	0.811251	0.488097
H	1.192709	1.254380	0.334398
H	-0.439115	1.263422	-0.034012
H	-2.328778	-1.168648	-1.236594
O	-1.651536	1.749925	-0.813219
H	-2.243684	0.959272	-0.803940
O	2.767947	1.707405	0.177412
H	3.107030	1.982508	1.033298
H	-1.449614	1.914887	-1.737139
H	3.185221	0.857771	0.000768
O	-2.919190	-0.630202	-0.700418
H	-2.692149	-0.895215	0.197720

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	1.385773
B1	O5	1.555217
B1	F2	1.373930
B1	F4	1.378790
O5	H6	0.995569
O5	H7	1.022282
H8	O15	0.962286
O9	H10	0.987855
O9	H13	0.960007
O11	H14	0.962912
O11	H12	0.960833
O15	H16	0.963551

Total SCF energy

	Value	Units
Total Energy	-629.11247452	Eh
Nuclear Repulsion	454.80000635	Eh
Electronic Energy	-1083.91248088	Eh
One Electron Energy	-1779.11374216	Eh
Two Electron Energy	695.20126128	Eh
Potential Energy	-1254.48665098	Eh
Kinetic Energy	625.37417646	Eh
Virial Ratio	2.00597770

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.99420	3.79055	0.79636
y	9.74986	-8.55159	1.19828
z	-3.26018	2.81330	-0.44688
μ [Debye]			3.82940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11247452	Eh
Dispersion correction	-0.00546897	Eh
Final Single Point Energy	-629.06158672	Eh
Nuclear Repulsion	454.80000635	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges