/7H2O/7H2O-BF3/gas CONF186

Title:	/7H2O/7H2O-BF3/gas CONF186_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496527
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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]

25
/7H2O/7H2O-BF3/gas CONF186_orca
O	0.718088	2.006265	0.845358
H	1.564082	1.505109	1.147149
H	0.724587	2.150062	-0.177093
H	3.004119	1.005866	2.537228
O	3.093914	-1.740523	1.359386
H	3.895885	-1.999220	0.902098
O	-1.315512	0.622363	1.132264
H	-0.122807	1.436211	1.048297
H	2.355371	-2.200414	0.889495
H	-1.852552	0.574574	1.924901
O	2.801927	0.829756	1.616387
H	2.900484	-0.156726	1.490445
O	1.119309	-2.878858	-0.012309
H	0.604713	-2.136121	-0.362347
H	0.486397	-3.361595	0.524782
O	0.608965	2.278227	-1.659496
H	-0.337819	2.156682	-1.932241
H	1.082272	1.562100	-2.090661
O	-1.923420	1.820920	-2.339619
H	-2.541457	2.501733	-2.067347
H	-2.203967	1.021058	-1.865336
B	-1.538584	-0.504070	0.221025
F	-0.381764	-0.603826	-0.592176
F	-1.748494	-1.676115	0.923201
F	-2.638180	-0.248126	-0.620639

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.032534
O1	H2	1.028563
O1	H8	1.035978
H4	O11	0.959085
O5	H9	0.988809
O5	H6	0.958746
O7	H10	0.958629
O7	B22	1.465936
O11	H12	0.999361
O13	H14	0.969017
O13	H15	0.960250
O16	H18	0.960604
O16	H17	0.992755
O19	H20	0.958962
O19	H21	0.971303
B22	F23	1.417561
B22	F25	1.408196
B22	F24	1.382318

Total SCF energy

	Value	Units
Total Energy	-857.97594913	Eh
Nuclear Repulsion	792.95193538	Eh
Electronic Energy	-1650.92788451	Eh
One Electron Energy	-2769.95655962	Eh
Two Electron Energy	1119.02867511	Eh
Potential Energy	-1710.81263193	Eh
Kinetic Energy	852.83668280	Eh
Virial Ratio	2.00602608

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.42262	-14.37316	1.04946
y	6.69420	-6.12063	0.57358
z	1.26515	-0.41598	0.84917
μ [Debye]			3.72827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97594913	Eh
Dispersion correction	-0.00922052	Eh
Final Single Point Energy	-857.89926321	Eh
Nuclear Repulsion	792.95193538	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF186_orca
O	0.718064	2.006255	0.845739
H	1.564125	1.505135	1.147448
H	0.724562	2.150025	-0.176694
H	3.004782	1.005874	2.536851
O	3.094202	-1.740820	1.358966
H	3.895854	-1.998704	0.900691
O	-1.315766	0.622647	1.132253
H	-0.122706	1.435967	1.048577
H	2.355501	-2.200925	0.889494
H	-1.853071	0.575083	1.924723
O	2.801939	0.829409	1.616222
H	2.898873	-0.157332	1.491063
O	1.119128	-2.879167	-0.012423
H	0.604896	-2.136126	-0.362360
H	0.486236	-3.361082	0.525420
O	0.608742	2.278628	-1.658979
H	-0.337575	2.155962	-1.932691
H	1.083609	1.563867	-2.090769
O	-1.923099	1.820449	-2.339341
H	-2.541967	2.501446	-2.069317
H	-2.204476	1.021112	-1.864731
B	-1.538502	-0.504069	0.221273
F	-0.381550	-0.603706	-0.591766
F	-1.748206	-1.675981	0.923717
F	-2.638038	-0.248617	-0.620606

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.032512
O1	H2	1.028576
O1	H8	1.035985
H4	O11	0.959084
O5	H9	0.988827
O5	H6	0.958731
O7	H10	0.958628
O7	B22	1.465942
O11	H12	0.999359
O13	H14	0.969020
O13	H15	0.960244
O16	H18	0.960638
O16	H17	0.992714
O19	H20	0.958993
O19	H21	0.971271
B22	F23	1.417568
B22	F25	1.408189
B22	F24	1.382310

Total SCF energy

	Value	Units
Total Energy	-857.97594170	Eh
Nuclear Repulsion	792.95799098	Eh
Electronic Energy	-1650.93393267	Eh
One Electron Energy	-2769.97032435	Eh
Two Electron Energy	1119.03639168	Eh
Potential Energy	-1710.81266482	Eh
Kinetic Energy	852.83672313	Eh
Virial Ratio	2.00602603

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.42076	-14.37227	1.04849
y	6.69611	-6.12018	0.57593
z	1.26118	-0.41437	0.84682
μ [Debye]			3.72538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9759417	Eh
Dispersion correction	-0.0092203	Eh
Final Single Point Energy	-857.89925565	Eh
Nuclear Repulsion	792.95799098	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF186_orca
O	0.717996	2.006321	0.845692
H	1.563897	1.505014	1.147498
H	0.724572	2.150102	-0.176749
H	3.004299	1.005361	2.537242
O	3.094062	-1.740576	1.358876
H	3.895805	-1.999257	0.901192
O	-1.315770	0.622652	1.132335
H	-0.122957	1.436310	1.048538
H	2.355362	-2.200612	0.889378
H	-1.853133	0.575113	1.924766
O	2.801796	0.829619	1.616403
H	2.900538	-0.156786	1.489994
O	1.119084	-2.879040	-0.012317
H	0.604611	-2.136221	-0.362364
H	0.486219	-3.361357	0.525203
O	0.608850	2.278633	-1.659103
H	-0.337716	2.156374	-1.932252
H	1.083109	1.563384	-2.090698
O	-1.923143	1.820394	-2.339754
H	-2.541763	2.501204	-2.068759
H	-2.203864	1.020826	-1.865100
B	-1.538498	-0.504020	0.221310
F	-0.381540	-0.603647	-0.591710
F	-1.748232	-1.675972	0.923695
F	-2.638029	-0.248490	-0.620557

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.032522
O1	H2	1.028564
O1	H8	1.035983
H4	O11	0.959081
O5	H9	0.988807
O5	H6	0.958740
O7	H10	0.958627
O7	B22	1.465935
O11	H12	0.999362
O13	H14	0.969018
O13	H15	0.960248
O16	H18	0.960613
O16	H17	0.992746
O19	H20	0.958974
O19	H21	0.971293
B22	F23	1.417561
B22	F25	1.408192
B22	F24	1.382319

Total SCF energy

	Value	Units
Total Energy	-857.97595023	Eh
Nuclear Repulsion	792.95721103	Eh
Electronic Energy	-1650.93316126	Eh
One Electron Energy	-2769.96836938	Eh
Two Electron Energy	1119.03520812	Eh
Potential Energy	-1710.81273676	Eh
Kinetic Energy	852.83678653	Eh
Virial Ratio	2.00602596

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.42133	-14.37190	1.04943
y	6.69445	-6.12030	0.57415
z	1.26138	-0.41375	0.84763
μ [Debye]			3.72652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97595023	Eh
Dispersion correction	-0.00922034	Eh
Final Single Point Energy	-857.89926374	Eh
Nuclear Repulsion	792.95721103	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF186_orca
O	0.718005	2.006397	0.845845
H	1.564009	1.505050	1.147304
H	0.724343	2.150562	-0.176546
H	3.004661	1.005672	2.536854
O	3.094096	-1.740896	1.358834
H	3.895861	-1.998693	0.900667
O	-1.315768	0.622707	1.132443
H	-0.122929	1.436342	1.048671
H	2.355557	-2.200896	0.889076
H	-1.853197	0.575237	1.924833
O	2.801785	0.829318	1.616209
H	2.899632	-0.157272	1.490637
O	1.118957	-2.879133	-0.012290
H	0.604637	-2.136195	-0.362306
H	0.485983	-3.361332	0.525210
O	0.608904	2.278889	-1.658972
H	-0.337761	2.156593	-1.931842
H	1.083124	1.563609	-2.090522
O	-1.922908	1.819992	-2.340070
H	-2.541518	2.500896	-2.069320
H	-2.203694	1.020521	-1.865259
B	-1.538474	-0.503992	0.221446
F	-0.381547	-0.603582	-0.591619
F	-1.748126	-1.675962	0.923833
F	-2.638075	-0.248503	-0.620349

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.032525
O1	H2	1.028567
O1	H8	1.035988
H4	O11	0.959086
O5	H9	0.988793
O5	H6	0.958751
O7	H10	0.958627
O7	B22	1.465935
O11	H12	0.999351
O13	H14	0.969017
O13	H15	0.960249
O16	H18	0.960596
O16	H17	0.992768
O19	H20	0.958965
O19	H21	0.971308
B22	F23	1.417559
B22	F25	1.408196
B22	F24	1.382322

Total SCF energy

	Value	Units
Total Energy	-857.97594140	Eh
Nuclear Repulsion	792.95415267	Eh
Electronic Energy	-1650.93009407	Eh
One Electron Energy	-2769.96158065	Eh
Two Electron Energy	1119.03148657	Eh
Potential Energy	-1710.81249591	Eh
Kinetic Energy	852.83655451	Eh
Virial Ratio	2.00602623

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.42081	-14.37194	1.04887
y	6.69544	-6.11971	0.57573
z	1.26011	-0.41271	0.84740
μ [Debye]			3.72672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9759414	Eh
Dispersion correction	-0.00922034	Eh
Final Single Point Energy	-857.89925533	Eh
Nuclear Repulsion	792.95415267	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF186_orca
O	0.717882	2.006450	0.846215
H	1.563767	1.505008	1.147871
H	0.724417	2.150312	-0.176198
H	3.004809	1.005258	2.536819
O	3.094146	-1.740888	1.358242
H	3.895667	-1.998918	0.899782
O	-1.315999	0.622950	1.132608
H	-0.123138	1.436502	1.048997
H	2.355331	-2.200947	0.888970
H	-1.853641	0.575653	1.924863
O	2.801778	0.829270	1.616141
H	2.899923	-0.157233	1.490085
O	1.118711	-2.879369	-0.012341
H	0.604521	-2.136315	-0.362300
H	0.485782	-3.361149	0.525589
O	0.608740	2.279478	-1.658481
H	-0.337596	2.156312	-1.932049
H	1.084173	1.565318	-2.090558
O	-1.922492	1.819281	-2.340182
H	-2.541643	2.500273	-2.070883
H	-2.203770	1.020086	-1.865215
B	-1.538433	-0.503937	0.221779
F	-0.381446	-0.603407	-0.591208
F	-1.747874	-1.675855	0.924322
F	-2.638060	-0.248803	-0.620094

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.032505
O1	H2	1.028573
O1	H8	1.035990
H4	O11	0.959084
O5	H9	0.988796
O5	H6	0.958750
O7	H10	0.958626
O7	B22	1.465933
O11	H12	0.999355
O13	H14	0.969016
O13	H15	0.960250
O16	H18	0.960600
O16	H17	0.992754
O19	H20	0.958968
O19	H21	0.971300
B22	F23	1.417555
B22	F25	1.408199
B22	F24	1.382326

Total SCF energy

	Value	Units
Total Energy	-857.97594448	Eh
Nuclear Repulsion	792.95710529	Eh
Electronic Energy	-1650.93304977	Eh
One Electron Energy	-2769.96947314	Eh
Two Electron Energy	1119.03642337	Eh
Potential Energy	-1710.81266201	Eh
Kinetic Energy	852.83671753	Eh
Virial Ratio	2.00602604

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.42021	-14.37134	1.04887
y	6.69554	-6.11940	0.57614
z	1.25585	-0.41040	0.84545
μ [Debye]			3.72428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97594448	Eh
Dispersion correction	-0.00921997	Eh
Final Single Point Energy	-857.89925938	Eh
Nuclear Repulsion	792.95710529	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF186_orca
O	0.717882	2.006450	0.846215
H	1.563767	1.505008	1.147871
H	0.724417	2.150312	-0.176198
H	3.004809	1.005258	2.536819
O	3.094146	-1.740888	1.358242
H	3.895667	-1.998918	0.899782
O	-1.315999	0.622950	1.132608
H	-0.123138	1.436502	1.048997
H	2.355331	-2.200947	0.888970
H	-1.853641	0.575653	1.924863
O	2.801778	0.829270	1.616141
H	2.899923	-0.157233	1.490085
O	1.118711	-2.879369	-0.012341
H	0.604521	-2.136315	-0.362300
H	0.485782	-3.361149	0.525589
O	0.608740	2.279478	-1.658481
H	-0.337596	2.156312	-1.932049
H	1.084173	1.565318	-2.090558
O	-1.922492	1.819281	-2.340182
H	-2.541643	2.500273	-2.070883
H	-2.203770	1.020086	-1.865215
B	-1.538433	-0.503937	0.221779
F	-0.381446	-0.603407	-0.591208
F	-1.747874	-1.675855	0.924322
F	-2.638060	-0.248803	-0.620094

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.032505
O1	H2	1.028573
O1	H8	1.035990
H4	O11	0.959084
O5	H9	0.988796
O5	H6	0.958750
O7	H10	0.958626
O7	B22	1.465933
O11	H12	0.999355
O13	H14	0.969016
O13	H15	0.960250
O16	H18	0.960600
O16	H17	0.992754
O19	H20	0.958968
O19	H21	0.971300
B22	F23	1.417555
B22	F25	1.408199
B22	F24	1.382326

Total SCF energy

	Value	Units
Total Energy	-857.97594305	Eh
Nuclear Repulsion	792.95710529	Eh
Electronic Energy	-1650.93304835	Eh
One Electron Energy	-2769.96935902	Eh
Two Electron Energy	1119.03631067	Eh
Potential Energy	-1710.81263454	Eh
Kinetic Energy	852.83669149	Eh
Virial Ratio	2.00602607

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.42021	-14.37134	1.04887
y	6.69554	-6.11941	0.57614
z	1.25585	-0.41035	0.84550
μ [Debye]			3.72435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97594305	Eh
Dispersion correction	-0.00921997	Eh
Final Single Point Energy	-857.89925796	Eh
Nuclear Repulsion	792.95710529	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