/9H2O/7H2O-OH-H3O-BF3/gas CONF45

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF45_orca
B	0.047135	-1.841684	0.603398
F	0.416987	-0.900293	-0.407469
F	0.158082	-3.114142	0.097239
F	0.904653	-1.683449	1.707854
O	-1.327876	-1.493633	0.984141
H	-1.606814	-2.020237	1.738185
H	-0.783922	1.640533	1.546611
H	3.317131	-0.020819	-1.488436
O	-1.582266	1.259121	1.131033
H	-1.475628	1.633885	-0.273518
O	-1.600640	-0.137527	-2.679825
H	-2.276485	-0.673909	-2.188611
H	-1.497423	0.286223	1.199447
H	-0.804888	-0.676791	-2.653937
O	2.707964	0.404444	-0.881988
H	1.949370	-0.196304	-0.775223
O	1.108428	2.735336	-0.990652
H	1.113883	2.861518	-0.023701
H	1.765902	2.035463	-1.144521
O	0.853790	2.426833	1.796901
H	1.552606	1.731972	1.952548
H	0.960848	3.087571	2.483824
O	-3.189665	-1.516101	-1.077216
H	-2.574164	-1.631212	-0.326959
H	-3.936436	-1.021840	-0.734073
O	-1.280009	1.917166	-1.261085
H	-0.312407	2.258261	-1.265721
H	-1.389092	1.095809	-1.879760
O	2.666586	0.554021	2.008811
H	3.011696	0.517628	1.104803
H	2.175979	-0.273924	2.105105

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	1.429986
B1	F4	1.407195
B1	F3	1.373920
B1	O5	1.468591
O5	H6	0.961093
H7	O9	0.977514
H8	O15	0.959016
O9	H13	0.978984
H10	O26	1.045851
O11	H12	0.992856
O11	H14	0.961612
O15	H16	0.973531
O17	H18	0.975165
O17	H19	0.972507
O20	H21	0.997698
O20	H22	0.959114
O23	H25	0.959014
O23	H24	0.977230
O26	H27	1.025973
O26	H28	1.034062
O29	H30	0.968326
O29	H31	0.967192

Total SCF energy

	Value	Units
Total Energy	-1010.56280400	Eh
Nuclear Repulsion	1105.74873878	Eh
Electronic Energy	-2116.31154279	Eh
One Electron Energy	-3604.00036687	Eh
Two Electron Energy	1487.68882408	Eh
Potential Energy	-2014.97858279	Eh
Kinetic Energy	1004.41577879	Eh
Virial Ratio	2.00612000

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.27914	2.55799	0.27884
y	17.85609	-17.02029	0.83580
z	-3.34359	3.75544	0.41185
μ [Debye]			2.47213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.562804	Eh
Dispersion correction	-0.01368268	Eh
Final Single Point Energy	-1010.46301014	Eh
Nuclear Repulsion	1105.74873878	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF45_orca
B	0.046843	-1.841761	0.603666
F	0.416911	-0.900526	-0.407108
F	0.158687	-3.114011	0.097679
F	0.904178	-1.682829	1.708000
O	-1.328235	-1.493656	0.984016
H	-1.606931	-2.019954	1.738365
H	-0.782702	1.638761	1.546692
H	3.316887	-0.020760	-1.489399
O	-1.581986	1.259380	1.131073
H	-1.475979	1.635765	-0.273296
O	-1.601445	-0.137515	-2.679768
H	-2.276520	-0.674890	-2.188681
H	-1.499479	0.286242	1.199141
H	-0.805494	-0.676524	-2.654935
O	2.708223	0.404441	-0.882423
H	1.949942	-0.196450	-0.774796
O	1.108423	2.735303	-0.990526
H	1.115072	2.861657	-0.023578
H	1.765178	2.034935	-1.145020
O	0.854156	2.427329	1.796495
H	1.551325	1.730992	1.952929
H	0.961203	3.087499	2.483943
O	-3.190289	-1.516592	-1.077562
H	-2.574242	-1.631146	-0.327680
H	-3.937321	-1.022979	-0.734208
O	-1.279994	1.917069	-1.261337
H	-0.313582	2.261873	-1.265554
H	-1.384982	1.093760	-1.877895
O	2.667026	0.554353	2.008818
H	3.012033	0.517770	1.104798
H	2.176419	-0.273615	2.105354

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	1.429873
B1	F4	1.407067
B1	F3	1.373737
B1	O5	1.468565
O5	H6	0.961095
H7	O9	0.977509
H8	O15	0.959003
O9	H13	0.978999
H10	O26	1.045833
O11	H12	0.992806
O11	H14	0.961606
O15	H16	0.973470
O17	H18	0.975191
O17	H19	0.972477
O20	H21	0.997698
O20	H22	0.959098
O23	H25	0.958959
O23	H24	0.977220
O26	H27	1.026090
O26	H28	1.033926
O29	H30	0.968308
O29	H31	0.967236

Total SCF energy

	Value	Units
Total Energy	-1010.56278908	Eh
Nuclear Repulsion	1105.71370368	Eh
Electronic Energy	-2116.27649275	Eh
One Electron Energy	-3603.93080269	Eh
Two Electron Energy	1487.65430994	Eh
Potential Energy	-2014.97964616	Eh
Kinetic Energy	1004.41685708	Eh
Virial Ratio	2.00611891

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.27786	2.55722	0.27936
y	17.85393	-17.01917	0.83477
z	-3.34456	3.75776	0.41320
μ [Debye]			2.47170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56278908	Eh
Dispersion correction	-0.01368116	Eh
Final Single Point Energy	-1010.46300821	Eh
Nuclear Repulsion	1105.71370368	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF45_orca
B	0.046669	-1.841697	0.603825
F	0.416822	-0.900518	-0.406951
F	0.158697	-3.113989	0.097969
F	0.903760	-1.682624	1.708323
O	-1.328503	-1.493732	0.983964
H	-1.607158	-2.019950	1.738379
H	-0.782934	1.639024	1.546726
H	3.316774	-0.020616	-1.489735
O	-1.582098	1.259369	1.131140
H	-1.475701	1.634965	-0.273448
O	-1.601000	-0.137420	-2.679467
H	-2.276387	-0.674691	-2.188643
H	-1.499263	0.286277	1.199256
H	-0.804912	-0.676166	-2.653718
O	2.708217	0.404514	-0.882597
H	1.949905	-0.196348	-0.775026
O	1.108525	2.735611	-0.990355
H	1.114884	2.861693	-0.023371
H	1.765777	2.035700	-1.144873
O	0.854075	2.426892	1.796759
H	1.552720	1.731892	1.952383
H	0.961035	3.087491	2.483818
O	-3.190199	-1.516942	-1.077883
H	-2.574524	-1.631445	-0.327703
H	-3.937604	-1.023652	-0.734826
O	-1.279771	1.917529	-1.261108
H	-0.312309	2.259223	-1.265664
H	-1.388110	1.095574	-1.878982
O	2.667204	0.554111	2.008875
H	3.012298	0.517604	1.104879
H	2.176445	-0.273760	2.105269

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	1.429860
B1	F4	1.407063
B1	F3	1.373742
B1	O5	1.468565
O5	H6	0.961091
H7	O9	0.977503
H8	O15	0.959007
O9	H13	0.978984
H10	O26	1.045803
O11	H12	0.992832
O11	H14	0.961596
O15	H16	0.973470
O17	H18	0.975190
O17	H19	0.972487
O20	H21	0.997672
O20	H22	0.959105
O23	H25	0.958977
O23	H24	0.977209
O26	H27	1.026040
O26	H28	1.033980
O29	H30	0.968314
O29	H31	0.967216

Total SCF energy

	Value	Units
Total Energy	-1010.56278809	Eh
Nuclear Repulsion	1105.70590375	Eh
Electronic Energy	-2116.26869185	Eh
One Electron Energy	-3603.91604474	Eh
Two Electron Energy	1487.64735289	Eh
Potential Energy	-2014.97961567	Eh
Kinetic Energy	1004.41682757	Eh
Virial Ratio	2.00611893

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.27704	2.55590	0.27886
y	17.85342	-17.01826	0.83516
z	-3.34814	3.75923	0.41109
μ [Debye]			2.46994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56278809	Eh
Dispersion correction	-0.01368081	Eh
Final Single Point Energy	-1010.4630086	Eh
Nuclear Repulsion	1105.70590375	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF45_orca
B	0.046669	-1.841697	0.603825
F	0.416822	-0.900518	-0.406951
F	0.158697	-3.113989	0.097969
F	0.903760	-1.682624	1.708323
O	-1.328503	-1.493732	0.983964
H	-1.607158	-2.019950	1.738379
H	-0.782934	1.639024	1.546726
H	3.316774	-0.020616	-1.489735
O	-1.582098	1.259369	1.131140
H	-1.475701	1.634965	-0.273448
O	-1.601000	-0.137420	-2.679467
H	-2.276387	-0.674691	-2.188643
H	-1.499263	0.286277	1.199256
H	-0.804912	-0.676166	-2.653718
O	2.708217	0.404514	-0.882597
H	1.949905	-0.196348	-0.775026
O	1.108525	2.735611	-0.990355
H	1.114884	2.861693	-0.023371
H	1.765777	2.035700	-1.144873
O	0.854075	2.426892	1.796759
H	1.552720	1.731892	1.952383
H	0.961035	3.087491	2.483818
O	-3.190199	-1.516942	-1.077883
H	-2.574524	-1.631445	-0.327703
H	-3.937604	-1.023652	-0.734826
O	-1.279771	1.917529	-1.261108
H	-0.312309	2.259223	-1.265664
H	-1.388110	1.095574	-1.878982
O	2.667204	0.554111	2.008875
H	3.012298	0.517604	1.104879
H	2.176445	-0.273760	2.105269

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	1.429860
B1	F4	1.407063
B1	F3	1.373742
B1	O5	1.468565
O5	H6	0.961091
H7	O9	0.977503
H8	O15	0.959007
O9	H13	0.978984
H10	O26	1.045803
O11	H12	0.992832
O11	H14	0.961596
O15	H16	0.973470
O17	H18	0.975190
O17	H19	0.972487
O20	H21	0.997672
O20	H22	0.959105
O23	H25	0.958977
O23	H24	0.977209
O26	H27	1.026040
O26	H28	1.033980
O29	H30	0.968314
O29	H31	0.967216

Total SCF energy

	Value	Units
Total Energy	-1010.56278878	Eh
Nuclear Repulsion	1105.70590375	Eh
Electronic Energy	-2116.26869253	Eh
One Electron Energy	-3603.91595849	Eh
Two Electron Energy	1487.64726596	Eh
Potential Energy	-2014.97958867	Eh
Kinetic Energy	1004.41679990	Eh
Virial Ratio	2.00611896

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.27704	2.55594	0.27891
y	17.85342	-17.01817	0.83526
z	-3.34814	3.75945	0.41132
μ [Debye]			2.47042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56278878	Eh
Dispersion correction	-0.01368081	Eh
Final Single Point Energy	-1010.46300928	Eh
Nuclear Repulsion	1105.70590375	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF45_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497734
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 )

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