/9H2O/7H2O-OH-H3O-BF3/gas CONF46

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF46_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497736
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF46_orca
B	-0.128476	-1.221502	1.178073
F	0.052598	-0.820421	-0.143788
F	-1.176619	-2.160032	1.243417
F	1.055185	-1.851054	1.630551
O	-0.426799	-0.029357	1.965913
H	-0.608910	-0.246465	2.883601
H	-2.887028	0.631912	0.221712
H	2.837791	0.209197	-2.807253
O	-2.413701	1.388418	0.596926
H	-1.662956	2.009700	-0.605464
O	1.837137	1.683894	1.485691
H	2.506382	1.013805	1.305058
H	-1.744902	0.980035	1.181493
H	1.060993	1.177283	1.777754
O	2.120283	0.161452	-2.174426
H	2.477904	-0.299269	-1.391217
O	1.225739	2.455653	-0.994995
H	1.617425	1.702796	-1.490232
H	1.448957	2.279986	-0.043475
O	-2.933771	-1.182933	-0.785435
H	-3.715890	-1.717860	-0.933084
H	-2.378064	-1.672421	-0.160218
O	-1.228362	0.034744	-2.766104
H	-1.798757	-0.512066	-2.199055
H	-0.336109	-0.303355	-2.630229
O	-1.153689	2.268928	-1.450654
H	-0.091520	2.399543	-1.215330
H	-1.218332	1.461045	-2.054795
O	3.164890	-0.818231	0.227480
H	2.458903	-1.302994	0.687880
H	3.972815	-1.311948	0.376114

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	F4	1.414965
B1	F2	1.393187
B1	O5	1.459760
B1	F3	1.408443
O5	H6	0.960443
H7	O9	0.968052
H8	O15	0.957897
O9	H13	0.977644
H10	O26	1.020244
O11	H12	0.964125
O11	H14	0.971779
O15	H16	0.976511
O17	H19	0.993013
O17	H18	0.982584
O17	H27	1.336737
O20	H22	0.969178
O20	H21	0.958988
O23	H24	0.972572
O23	H25	0.963789
O26	H28	1.010861
O26	H27	1.095737
O29	H30	0.972307
O29	H31	0.958432

Total SCF energy

	Value	Units
Total Energy	-1010.56241855	Eh
Nuclear Repulsion	1118.06989062	Eh
Electronic Energy	-2128.63230916	Eh
One Electron Energy	-3629.35020199	Eh
Two Electron Energy	1500.71789283	Eh
Potential Energy	-2014.96247299	Eh
Kinetic Energy	1004.40005444	Eh
Virial Ratio	2.00613537

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.84623	-1.17992	0.66631
y	11.76402	-13.18597	-1.42195
z	-9.84984	9.56444	-0.28541
μ [Debye]			4.05682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56241855	Eh
Dispersion correction	-0.01390173	Eh
Final Single Point Energy	-1010.46288072	Eh
Nuclear Repulsion	1118.06989062	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF46_orca
B	-0.128133	-1.220498	1.176027
F	0.052803	-0.818826	-0.145431
F	-1.176529	-2.159209	1.240605
F	1.055872	-1.850945	1.627430
O	-0.425882	-0.029409	1.965728
H	-0.606371	-0.247091	2.883635
H	-2.890021	0.633847	0.223241
H	2.839261	0.210326	-2.806197
O	-2.414988	1.388955	0.598768
H	-1.663064	2.008493	-0.604450
O	1.837271	1.683764	1.484400
H	2.507907	1.014802	1.304899
H	-1.745965	0.978760	1.181465
H	1.061309	1.176280	1.775258
O	2.121415	0.160048	-2.172900
H	2.480556	-0.298981	-1.389859
O	1.225465	2.455519	-0.995451
H	1.618389	1.702969	-1.490462
H	1.448023	2.279352	-0.043753
O	-2.935640	-1.181212	-0.782855
H	-3.715943	-1.717870	-0.932501
H	-2.377777	-1.672399	-0.160867
O	-1.227083	0.033518	-2.766682
H	-1.798821	-0.510390	-2.198272
H	-0.334836	-0.305030	-2.628481
O	-1.155173	2.267770	-1.450321
H	-0.092243	2.400595	-1.217156
H	-1.219134	1.459595	-2.054656
O	3.164121	-0.817017	0.230697
H	2.456699	-1.305250	0.685517
H	3.971623	-1.311982	0.378542

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	F4	1.415308
B1	F2	1.392957
B1	O5	1.459786
B1	F3	1.408717
O5	H6	0.960476
H7	O9	0.967918
H8	O15	0.958591
O9	H13	0.977439
H10	O26	1.020135
O11	H12	0.964097
O11	H14	0.971728
O15	H16	0.976137
O17	H19	0.993124
O17	H18	0.982729
O17	H27	1.337357
O20	H22	0.969198
O20	H21	0.958785
O23	H24	0.972528
O23	H25	0.964271
O26	H28	1.011167
O26	H27	1.096279
O29	H30	0.972460
O29	H31	0.958597

Total SCF energy

	Value	Units
Total Energy	-1010.56248571	Eh
Nuclear Repulsion	1118.19078070	Eh
Electronic Energy	-2128.75326640	Eh
One Electron Energy	-3629.59223102	Eh
Two Electron Energy	1500.83896462	Eh
Potential Energy	-2014.95920628	Eh
Kinetic Energy	1004.39672057	Eh
Virial Ratio	2.00613877

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.84658	-1.17786	0.66873
y	11.75551	-13.17935	-1.42384
z	-9.83567	9.54669	-0.28898
μ [Debye]			4.06532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56248571	Eh
Dispersion correction	-0.01390488	Eh
Final Single Point Energy	-1010.46288595	Eh
Nuclear Repulsion	1118.1907807	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF46_orca
B	-0.127185	-1.218744	1.169693
F	0.053101	-0.814803	-0.150554
F	-1.176095	-2.157868	1.232311
F	1.057544	-1.851666	1.618257
O	-0.423394	-0.030191	1.963453
H	-0.599398	-0.249019	2.882020
H	-2.897617	0.637232	0.229942
H	2.845864	0.212296	-2.802933
O	-2.418091	1.390533	0.602961
H	-1.668546	2.006959	-0.605180
O	1.836615	1.684326	1.480547
H	2.510190	1.017369	1.304622
H	-1.748344	0.978368	1.182911
H	1.061182	1.175360	1.770082
O	2.126154	0.158689	-2.170757
H	2.485212	-0.298290	-1.387059
O	1.224531	2.455742	-0.997291
H	1.618087	1.703288	-1.492109
H	1.449648	2.279400	-0.045868
O	-2.939331	-1.178281	-0.779776
H	-3.717609	-1.716989	-0.930919
H	-2.380931	-1.669098	-0.157879
O	-1.224445	0.031004	-2.767089
H	-1.798563	-0.509523	-2.198135
H	-0.332350	-0.308161	-2.624766
O	-1.157509	2.264816	-1.449276
H	-0.094437	2.397079	-1.213198
H	-1.219089	1.456609	-2.054593
O	3.163056	-0.818410	0.233694
H	2.454397	-1.306869	0.687193
H	3.970445	-1.312673	0.385625

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	F4	1.416115
B1	F2	1.392381
B1	O5	1.459607
B1	F3	1.409286
O5	H6	0.960535
H7	O9	0.967756
H8	O15	0.959428
O9	H13	0.977130
H10	O26	1.019876
O11	H12	0.964098
O11	H14	0.971686
O15	H16	0.975672
O17	H19	0.993469
O17	H18	0.982811
O17	H27	1.337809
O20	H22	0.969261
O20	H21	0.958523
O23	H24	0.972363
O23	H25	0.964947
O26	H28	1.011632
O26	H27	1.096972
O29	H30	0.972857
O29	H31	0.958778

Total SCF energy

	Value	Units
Total Energy	-1010.56256628	Eh
Nuclear Repulsion	1118.44894698	Eh
Electronic Energy	-2129.01151326	Eh
One Electron Energy	-3630.10674741	Eh
Two Electron Energy	1501.09523415	Eh
Potential Energy	-2014.95452627	Eh
Kinetic Energy	1004.39195999	Eh
Virial Ratio	2.00614362

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.84086	-1.17405	0.66681
y	11.74466	-13.16562	-1.42097
z	-9.76450	9.49605	-0.26844
μ [Debye]			4.04765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56256628	Eh
Dispersion correction	-0.01391049	Eh
Final Single Point Energy	-1010.46288643	Eh
Nuclear Repulsion	1118.44894698	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF46_orca
B	-0.126019	-1.217630	1.162712
F	0.053438	-0.810153	-0.156014
F	-1.175448	-2.156752	1.223588
F	1.059047	-1.853156	1.608815
O	-0.420716	-0.031478	1.959857
H	-0.592065	-0.251522	2.878998
H	-2.904240	0.640124	0.235944
H	2.854088	0.213085	-2.798515
O	-2.421899	1.392559	0.607023
H	-1.666027	2.004400	-0.601362
O	1.836939	1.684677	1.477424
H	2.510604	1.017826	1.301479
H	-1.752223	0.979734	1.186411
H	1.061194	1.175683	1.766337
O	2.132821	0.158994	-2.168624
H	2.489772	-0.298033	-1.383742
O	1.222675	2.455432	-0.998634
H	1.616420	1.702661	-1.492644
H	1.445903	2.277831	-0.046704
O	-2.944376	-1.174854	-0.776754
H	-3.720358	-1.716570	-0.929528
H	-2.384496	-1.664746	-0.155199
O	-1.223573	0.028646	-2.766004
H	-1.798068	-0.512556	-2.198285
H	-0.331724	-0.310274	-2.622563
O	-1.159572	2.261711	-1.447879
H	-0.095471	2.398621	-1.217866
H	-1.220096	1.452878	-2.052562
O	3.163998	-0.818590	0.237845
H	2.452755	-1.305563	0.689856
H	3.969787	-1.314505	0.392534

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	F4	1.416786
B1	F2	1.391862
B1	O5	1.459193
B1	F3	1.409595
O5	H6	0.960521
H7	O9	0.967735
H8	O15	0.959122
O9	H13	0.977027
H10	O26	1.019459
O11	H12	0.964091
O11	H14	0.971764
O15	H16	0.975873
O17	H19	0.993752
O17	H18	0.982723
O17	H27	1.337460
O20	H22	0.969428
O20	H21	0.958616
O23	H24	0.972239
O23	H25	0.964799
O26	H28	1.011689
O26	H27	1.097252
O29	H30	0.973305
O29	H31	0.958726

Total SCF energy

	Value	Units
Total Energy	-1010.56263295	Eh
Nuclear Repulsion	1118.68853590	Eh
Electronic Energy	-2129.25116885	Eh
One Electron Energy	-3630.57708418	Eh
Two Electron Energy	1501.32591532	Eh
Potential Energy	-2014.95535331	Eh
Kinetic Energy	1004.39272035	Eh
Virial Ratio	2.00614293

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.83325	-1.16949	0.66376
y	11.73167	-13.15602	-1.42435
z	-9.69370	9.43966	-0.25404
μ [Debye]			4.04608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56263295	Eh
Dispersion correction	-0.01391656	Eh
Final Single Point Energy	-1010.46288408	Eh
Nuclear Repulsion	1118.6885359	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF46_orca
B	-0.125314	-1.217918	1.159800
F	0.054343	-0.807916	-0.158075
F	-1.174843	-2.156669	1.219753
F	1.059172	-1.854812	1.605554
O	-0.419493	-0.032818	1.958097
H	-0.589391	-0.253962	2.877132
H	-2.904509	0.642318	0.236939
H	2.858032	0.213255	-2.795887
O	-2.422644	1.394714	0.608934
H	-1.668799	2.005433	-0.602241
O	1.837001	1.684861	1.476540
H	2.509253	1.017179	1.297989
H	-1.752407	0.981913	1.187703
H	1.061144	1.176106	1.765767
O	2.136803	0.159921	-2.167110
H	2.493227	-0.297424	-1.381588
O	1.221415	2.454421	-0.999484
H	1.616448	1.702405	-1.493498
H	1.447216	2.278741	-0.047813
O	-2.947582	-1.173276	-0.775292
H	-3.723009	-1.716067	-0.928519
H	-2.385930	-1.663581	-0.155507
O	-1.225325	0.027787	-2.765371
H	-1.799252	-0.514720	-2.198190
H	-0.334053	-0.311412	-2.623274
O	-1.159563	2.260168	-1.447653
H	-0.096082	2.394401	-1.215218
H	-1.221522	1.450974	-2.051192
O	3.165946	-0.816344	0.242282
H	2.452636	-1.303988	0.690584
H	3.970139	-1.315206	0.394785

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	F4	1.416805
B1	F2	1.391824
B1	O5	1.458863
B1	F3	1.409382
O5	H6	0.960414
H7	O9	0.967819
H8	O15	0.958320
O9	H13	0.977034
H10	O26	1.019280
O11	H12	0.964159
O11	H14	0.971822
O15	H16	0.976344
O17	H19	0.993744
O17	H18	0.982664
O17	H27	1.336391
O20	H22	0.969528
O20	H21	0.958847
O23	H24	0.972317
O23	H25	0.964165
O26	H28	1.011382
O26	H27	1.096830
O29	H30	0.973438
O29	H31	0.958565

Total SCF energy

	Value	Units
Total Energy	-1010.56264269	Eh
Nuclear Repulsion	1118.74286114	Eh
Electronic Energy	-2129.30550383	Eh
One Electron Energy	-3630.68040036	Eh
Two Electron Energy	1501.37489653	Eh
Potential Energy	-2014.95980308	Eh
Kinetic Energy	1004.39716039	Eh
Virial Ratio	2.00613849

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.82640	-1.16544	0.66096
y	11.72618	-13.15719	-1.43101
z	-9.67241	9.41437	-0.25805
μ [Debye]			4.05991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56264269	Eh
Dispersion correction	-0.01391784	Eh
Final Single Point Energy	-1010.46288778	Eh
Nuclear Repulsion	1118.74286114	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF46_orca
B	-0.125314	-1.217918	1.159800
F	0.054343	-0.807916	-0.158075
F	-1.174843	-2.156669	1.219753
F	1.059172	-1.854812	1.605554
O	-0.419493	-0.032818	1.958097
H	-0.589391	-0.253962	2.877132
H	-2.904509	0.642318	0.236939
H	2.858032	0.213255	-2.795887
O	-2.422644	1.394714	0.608934
H	-1.668799	2.005433	-0.602241
O	1.837001	1.684861	1.476540
H	2.509253	1.017179	1.297989
H	-1.752407	0.981913	1.187703
H	1.061144	1.176106	1.765767
O	2.136803	0.159921	-2.167110
H	2.493227	-0.297424	-1.381588
O	1.221415	2.454421	-0.999484
H	1.616448	1.702405	-1.493498
H	1.447216	2.278741	-0.047813
O	-2.947582	-1.173276	-0.775292
H	-3.723009	-1.716067	-0.928519
H	-2.385930	-1.663581	-0.155507
O	-1.225325	0.027787	-2.765371
H	-1.799252	-0.514720	-2.198190
H	-0.334053	-0.311412	-2.623274
O	-1.159563	2.260168	-1.447653
H	-0.096082	2.394401	-1.215218
H	-1.221522	1.450974	-2.051192
O	3.165946	-0.816344	0.242282
H	2.452636	-1.303988	0.690584
H	3.970139	-1.315206	0.394785

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	F4	1.416805
B1	F2	1.391824
B1	O5	1.458863
B1	F3	1.409382
O5	H6	0.960414
H7	O9	0.967819
H8	O15	0.958320
O9	H13	0.977034
H10	O26	1.019280
O11	H12	0.964159
O11	H14	0.971822
O15	H16	0.976344
O17	H19	0.993744
O17	H18	0.982664
O17	H27	1.336391
O20	H22	0.969528
O20	H21	0.958847
O23	H24	0.972317
O23	H25	0.964165
O26	H28	1.011382
O26	H27	1.096830
O29	H30	0.973438
O29	H31	0.958565

Total SCF energy

	Value	Units
Total Energy	-1010.56265022	Eh
Nuclear Repulsion	1118.74286114	Eh
Electronic Energy	-2129.30551136	Eh
One Electron Energy	-3630.68093491	Eh
Two Electron Energy	1501.37542355	Eh
Potential Energy	-2014.96031491	Eh
Kinetic Energy	1004.39766469	Eh
Virial Ratio	2.00613799

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.82640	-1.16543	0.66097
y	11.72618	-13.15714	-1.43095
z	-9.67241	9.41445	-0.25796
μ [Debye]			4.05976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56265022	Eh
Dispersion correction	-0.01391784	Eh
Final Single Point Energy	-1010.46289531	Eh
Nuclear Repulsion	1118.74286114	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