/9H2O/7H2O-OH-H3O-BF3/gas CONF405

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF405_orca
B	0.107716	-1.046133	1.484390
F	-0.423201	-1.416197	0.237809
F	-0.818712	-1.330901	2.495527
F	1.274525	-1.794804	1.721027
O	0.397155	0.391447	1.441683
H	0.723798	0.685528	2.296840
H	-2.636657	0.939083	0.970083
H	2.686975	-0.452959	-3.113750
O	-1.980885	1.624825	0.707524
H	-1.824088	1.782944	-0.682839
O	1.990426	1.766174	-0.487225
H	2.197713	1.111833	-1.174747
H	-1.129836	1.288596	1.054706
H	1.490679	1.272097	0.185688
O	2.150508	-0.367209	-2.323341
H	2.443661	-1.076087	-1.695318
O	0.401019	3.471078	-1.654589
H	0.304599	4.274820	-1.140022
H	1.075972	2.900226	-1.187919
O	-3.420565	-0.539138	1.510788
H	-3.517853	-1.156471	0.782483
H	-2.712195	-0.915427	2.050069
O	-0.614942	-0.338313	-2.380754
H	-0.718953	-0.878367	-1.586129
H	0.353171	-0.321246	-2.516838
O	-1.583927	1.911294	-1.707477
H	-0.831048	2.608324	-1.746727
H	-1.207788	1.020609	-2.051018
O	2.944400	-2.115251	-0.499733
H	2.287896	-2.164125	0.213637
H	3.750679	-1.822939	-0.068910

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	1.400628
B1	F2	1.404558
B1	F4	1.406396
B1	O5	1.467050
O5	H6	0.961495
H7	O9	0.984488
H8	O15	0.959112
O9	H13	0.978708
H10	O26	1.060205
O11	H14	0.972970
O11	H12	0.971502
O15	H16	0.991393
O17	H18	0.959207
O17	H19	0.999607
O20	H22	0.966543
O20	H21	0.959684
O23	H24	0.966388
O23	H25	0.977780
O26	H28	1.026071
O26	H27	1.026751
O29	H30	0.970713
O29	H31	0.959761

Total SCF energy

	Value	Units
Total Energy	-1010.56138392	Eh
Nuclear Repulsion	1090.27515339	Eh
Electronic Energy	-2100.83653732	Eh
One Electron Energy	-3573.15188644	Eh
Two Electron Energy	1472.31534912	Eh
Potential Energy	-2014.98939824	Eh
Kinetic Energy	1004.42801432	Eh
Virial Ratio	2.00610633

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.92797	-0.61689	1.31109
y	13.35826	-12.78297	0.57529
z	-14.44530	13.82046	-0.62484
μ [Debye]			3.97069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56138392	Eh
Dispersion correction	-0.01332181	Eh
Final Single Point Energy	-1010.46278831	Eh
Nuclear Repulsion	1090.27515339	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF405_orca
B	0.107664	-1.045780	1.484115
F	-0.422401	-1.415232	0.236832
F	-0.819129	-1.330741	2.494692
F	1.274526	-1.794697	1.719959
O	0.397122	0.391838	1.442576
H	0.723138	0.685543	2.298103
H	-2.636392	0.937791	0.969110
H	2.689488	-0.453316	-3.111821
O	-1.980824	1.624341	0.707887
H	-1.824270	1.785185	-0.682360
O	1.989686	1.767661	-0.485694
H	2.196331	1.114011	-1.174075
H	-1.129586	1.288033	1.054670
H	1.489788	1.273325	0.186910
O	2.152535	-0.365284	-2.322031
H	2.438318	-1.078027	-1.694660
O	0.399959	3.471390	-1.654958
H	0.303851	4.274527	-1.139354
H	1.077189	2.900729	-1.191272
O	-3.420677	-0.539249	1.512473
H	-3.515676	-1.155815	0.783120
H	-2.710875	-0.914266	2.050847
O	-0.612982	-0.337955	-2.380673
H	-0.715064	-0.878028	-1.585674
H	0.355053	-0.319561	-2.517712
O	-1.584434	1.910711	-1.707420
H	-0.830196	2.606062	-1.749521
H	-1.211057	1.018287	-2.049812
O	2.943686	-2.117398	-0.501301
H	2.286746	-2.166420	0.211427
H	3.748724	-1.824365	-0.069406

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	1.400505
B1	F2	1.404699
B1	F4	1.406437
B1	O5	1.467057
O5	H6	0.961496
H7	O9	0.984560
H8	O15	0.959081
O9	H13	0.978758
H10	O26	1.060201
O11	H14	0.972966
O11	H12	0.971509
O15	H16	0.991599
O17	H18	0.959225
O17	H19	0.999650
O20	H22	0.966594
O20	H21	0.959757
O23	H24	0.966500
O23	H25	0.977860
O26	H28	1.026189
O26	H27	1.026723
O29	H30	0.970543
O29	H31	0.959421

Total SCF energy

	Value	Units
Total Energy	-1010.56142894	Eh
Nuclear Repulsion	1090.31133605	Eh
Electronic Energy	-2100.87276500	Eh
One Electron Energy	-3573.21679566	Eh
Two Electron Energy	1472.34403066	Eh
Potential Energy	-2014.98925492	Eh
Kinetic Energy	1004.42782598	Eh
Virial Ratio	2.00610656

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.92537	-0.61519	1.31019
y	13.35178	-12.78064	0.57114
z	-14.44340	13.81601	-0.62738
μ [Debye]			3.96749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56142894	Eh
Dispersion correction	-0.01332393	Eh
Final Single Point Energy	-1010.46280061	Eh
Nuclear Repulsion	1090.31133605	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF405_orca
B	0.107555	-1.045358	1.483962
F	-0.422084	-1.414418	0.236238
F	-0.819586	-1.330520	2.494063
F	1.274260	-1.794550	1.719542
O	0.396999	0.392271	1.443020
H	0.722494	0.685832	2.298796
H	-2.636502	0.938371	0.970538
H	2.690023	-0.451165	-3.111396
O	-1.980868	1.624337	0.707842
H	-1.824423	1.782627	-0.682727
O	1.989389	1.768193	-0.485596
H	2.196459	1.113901	-1.173230
H	-1.129541	1.288549	1.055005
H	1.490034	1.274393	0.187827
O	2.152535	-0.365500	-2.321734
H	2.441016	-1.077310	-1.694581
O	0.399599	3.471068	-1.656261
H	0.303054	4.275357	-1.142542
H	1.075176	2.901002	-1.189578
O	-3.420155	-0.539215	1.512887
H	-3.513908	-1.155978	0.783502
H	-2.710374	-0.913734	2.051707
O	-0.612318	-0.338308	-2.380674
H	-0.713165	-0.877593	-1.584907
H	0.355595	-0.319768	-2.518732
O	-1.584389	1.909899	-1.707488
H	-0.831669	2.606918	-1.748234
H	-1.208468	1.018735	-2.050345
O	2.941940	-2.119760	-0.502227
H	2.284918	-2.168439	0.210322
H	3.746645	-1.826549	-0.069970

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	1.400433
B1	F2	1.404827
B1	F4	1.406409
B1	O5	1.467048
O5	H6	0.961498
H7	O9	0.984588
H8	O15	0.959061
O9	H13	0.978792
H10	O26	1.060165
O11	H14	0.972981
O11	H12	0.971502
O15	H16	0.991572
O17	H18	0.959223
O17	H19	0.999586
O20	H22	0.966634
O20	H21	0.959786
O23	H24	0.966563
O23	H25	0.977885
O26	H28	1.026178
O26	H27	1.026686
O29	H30	0.970450
O29	H31	0.959359

Total SCF energy

	Value	Units
Total Energy	-1010.56145594	Eh
Nuclear Repulsion	1090.36330934	Eh
Electronic Energy	-2100.92476528	Eh
One Electron Energy	-3573.31953797	Eh
Two Electron Energy	1472.39477269	Eh
Potential Energy	-2014.98993713	Eh
Kinetic Energy	1004.42848120	Eh
Virial Ratio	2.00610593

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.92922	-0.61562	1.31361
y	13.35290	-12.77762	0.57527
z	-14.43625	13.81377	-0.62248
μ [Debye]			3.97365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56145594	Eh
Dispersion correction	-0.01332482	Eh
Final Single Point Energy	-1010.46280425	Eh
Nuclear Repulsion	1090.36330934	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF405_orca
B	0.107555	-1.045358	1.483962
F	-0.422084	-1.414418	0.236238
F	-0.819586	-1.330520	2.494063
F	1.274260	-1.794550	1.719542
O	0.396999	0.392271	1.443020
H	0.722494	0.685832	2.298796
H	-2.636502	0.938371	0.970538
H	2.690023	-0.451165	-3.111396
O	-1.980868	1.624337	0.707842
H	-1.824423	1.782627	-0.682727
O	1.989389	1.768193	-0.485596
H	2.196459	1.113901	-1.173230
H	-1.129541	1.288549	1.055005
H	1.490034	1.274393	0.187827
O	2.152535	-0.365500	-2.321734
H	2.441016	-1.077310	-1.694581
O	0.399599	3.471068	-1.656261
H	0.303054	4.275357	-1.142542
H	1.075176	2.901002	-1.189578
O	-3.420155	-0.539215	1.512887
H	-3.513908	-1.155978	0.783502
H	-2.710374	-0.913734	2.051707
O	-0.612318	-0.338308	-2.380674
H	-0.713165	-0.877593	-1.584907
H	0.355595	-0.319768	-2.518732
O	-1.584389	1.909899	-1.707488
H	-0.831669	2.606918	-1.748234
H	-1.208468	1.018735	-2.050345
O	2.941940	-2.119760	-0.502227
H	2.284918	-2.168439	0.210322
H	3.746645	-1.826549	-0.069970

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	1.400433
B1	F2	1.404827
B1	F4	1.406409
B1	O5	1.467048
O5	H6	0.961498
H7	O9	0.984588
H8	O15	0.959061
O9	H13	0.978792
H10	O26	1.060165
O11	H14	0.972981
O11	H12	0.971502
O15	H16	0.991572
O17	H18	0.959223
O17	H19	0.999586
O20	H22	0.966634
O20	H21	0.959786
O23	H24	0.966563
O23	H25	0.977885
O26	H28	1.026178
O26	H27	1.026686
O29	H30	0.970450
O29	H31	0.959359

Total SCF energy

	Value	Units
Total Energy	-1010.56145150	Eh
Nuclear Repulsion	1090.36330934	Eh
Electronic Energy	-2100.92476084	Eh
One Electron Energy	-3573.31920304	Eh
Two Electron Energy	1472.39444220	Eh
Potential Energy	-2014.98965942	Eh
Kinetic Energy	1004.42820792	Eh
Virial Ratio	2.00610620

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.92922	-0.61566	1.31356
y	13.35290	-12.77770	0.57519
z	-14.43625	13.81367	-0.62258
μ [Debye]			3.97359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5614515	Eh
Dispersion correction	-0.01332482	Eh
Final Single Point Energy	-1010.46279981	Eh
Nuclear Repulsion	1090.36330934	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF405_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497726
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