/9H2O/9Agua-BF3/acidity/gas CONF34

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF34_orca
B	-0.931389	-1.254195	0.804217
F	-1.636492	-1.398756	-0.408199
F	-1.830500	-0.747287	1.772306
F	-0.451985	-2.500302	1.218719
O	0.171842	-0.325509	0.580181
H	0.936415	-0.477604	1.168706
H	3.034680	0.232161	1.153183
H	0.019863	2.423361	-0.718513
H	2.193604	0.453854	-1.502546
O	-0.382810	2.111885	-2.400234
H	-1.279260	1.734900	-2.250185
O	2.878180	1.845794	-0.085618
H	1.956397	2.160670	0.093086
H	0.185427	1.345388	-2.548955
H	3.414544	2.632097	-0.190186
O	0.269933	2.370331	0.234442
H	0.127116	1.421445	0.449780
O	2.778958	-0.571554	1.624606
H	2.908125	-1.292853	0.986590
O	1.553354	-0.191590	-1.832357
H	0.934009	-0.288827	-1.079896
O	-2.658525	1.966387	1.011671
H	-2.495279	1.093125	1.393788
H	-1.777701	2.355468	0.937551
O	-2.751359	0.991418	-1.644090
H	-2.875548	1.416551	-0.774774
H	-2.479019	0.095962	-1.406718
O	2.538781	-2.559473	-0.458579
H	2.298033	-1.891738	-1.120585
H	1.693138	-2.834034	-0.089873

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.459373
B1	F4	1.398007
B1	F3	1.415116
B1	F2	1.409972
O5	H6	0.976763
H7	O18	0.966225
H8	O16	0.986646
H9	O20	0.967106
O10	H14	0.965675
O10	H11	0.983999
O12	H13	0.990336
O12	H15	0.957545
O16	H17	0.983439
O18	H19	0.971607
O20	H21	0.979408
O22	H23	0.967083
O22	H24	0.965779
O25	H27	0.965586
O25	H26	0.975639
O28	H30	0.962518
O28	H29	0.970609

Total SCF energy

	Value	Units
Total Energy	-1010.05193111	Eh
Nuclear Repulsion	1078.13811863	Eh
Electronic Energy	-2088.19004974	Eh
One Electron Energy	-3565.43361822	Eh
Two Electron Energy	1477.24356848	Eh
Potential Energy	-2014.01877581	Eh
Kinetic Energy	1003.96684470	Eh
Virial Ratio	2.00606104

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.94081	-11.58679	1.35402
y	15.31537	-14.42067	0.89470
z	-8.46221	8.20687	-0.25534
μ [Debye]			4.17586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05193111	Eh
Dispersion correction	-0.0138794	Eh
Final Single Point Energy	-1009.95455113	Eh
Nuclear Repulsion	1078.13811863	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF34_orca
B	-0.931672	-1.254811	0.804253
F	-1.637334	-1.398796	-0.407856
F	-1.829303	-0.747673	1.773188
F	-0.452309	-2.501174	1.218171
O	0.171601	-0.326391	0.579720
H	0.935982	-0.478510	1.168409
H	3.035550	0.232548	1.153879
H	0.020450	2.423708	-0.717912
H	2.191760	0.454927	-1.503882
O	-0.383113	2.113334	-2.399746
H	-1.278025	1.732385	-2.251358
O	2.877536	1.846245	-0.086674
H	1.956286	2.160235	0.096609
H	0.188722	1.349060	-2.547124
H	3.412139	2.632604	-0.194253
O	0.268610	2.371138	0.235609
H	0.126456	1.422176	0.450835
O	2.780662	-0.571865	1.624428
H	2.910359	-1.292194	0.985586
O	1.553754	-0.194090	-1.831208
H	0.932888	-0.287612	-1.079587
O	-2.659831	1.967227	1.012427
H	-2.495634	1.094211	1.394491
H	-1.779279	2.356276	0.935657
O	-2.751799	0.990240	-1.644725
H	-2.873258	1.417569	-0.776275
H	-2.476999	0.095863	-1.406215
O	2.538255	-2.560318	-0.457801
H	2.297809	-1.893497	-1.120595
H	1.692273	-2.835726	-0.090534

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.459312
B1	F4	1.398048
B1	F3	1.414838
B1	F2	1.409929
O5	H6	0.976716
H7	O18	0.966160
H8	O16	0.986686
H9	O20	0.967170
O10	H14	0.965831
O10	H11	0.983874
O12	H13	0.990396
O12	H15	0.956940
O16	H17	0.983392
O18	H19	0.971501
O20	H21	0.979365
O22	H23	0.967001
O22	H24	0.965725
O25	H27	0.965563
O25	H26	0.975483
O28	H30	0.962507
O28	H29	0.970443

Total SCF energy

	Value	Units
Total Energy	-1010.05187520	Eh
Nuclear Repulsion	1078.01603366	Eh
Electronic Energy	-2088.06790886	Eh
One Electron Energy	-3565.18081052	Eh
Two Electron Energy	1477.11290167	Eh
Potential Energy	-2014.02061634	Eh
Kinetic Energy	1003.96874114	Eh
Virial Ratio	2.00605909

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.94603	-11.58691	1.35912
y	15.32424	-14.42386	0.90038
z	-8.46772	8.20739	-0.26033
μ [Debye]			4.19640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0518752	Eh
Dispersion correction	-0.01387664	Eh
Final Single Point Energy	-1009.95455392	Eh
Nuclear Repulsion	1078.01603366	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF34_orca
B	-0.931672	-1.254811	0.804253
F	-1.637334	-1.398796	-0.407856
F	-1.829303	-0.747673	1.773188
F	-0.452309	-2.501174	1.218171
O	0.171601	-0.326391	0.579720
H	0.935982	-0.478510	1.168409
H	3.035550	0.232548	1.153879
H	0.020450	2.423708	-0.717912
H	2.191760	0.454927	-1.503882
O	-0.383113	2.113334	-2.399746
H	-1.278025	1.732385	-2.251358
O	2.877536	1.846245	-0.086674
H	1.956286	2.160235	0.096609
H	0.188722	1.349060	-2.547124
H	3.412139	2.632604	-0.194253
O	0.268610	2.371138	0.235609
H	0.126456	1.422176	0.450835
O	2.780662	-0.571865	1.624428
H	2.910359	-1.292194	0.985586
O	1.553754	-0.194090	-1.831208
H	0.932888	-0.287612	-1.079587
O	-2.659831	1.967227	1.012427
H	-2.495634	1.094211	1.394491
H	-1.779279	2.356276	0.935657
O	-2.751799	0.990240	-1.644725
H	-2.873258	1.417569	-0.776275
H	-2.476999	0.095863	-1.406215
O	2.538255	-2.560318	-0.457801
H	2.297809	-1.893497	-1.120595
H	1.692273	-2.835726	-0.090534

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.459312
B1	F4	1.398048
B1	F3	1.414838
B1	F2	1.409929
O5	H6	0.976716
H7	O18	0.966160
H8	O16	0.986686
H9	O20	0.967170
O10	H14	0.965831
O10	H11	0.983874
O12	H13	0.990396
O12	H15	0.956940
O16	H17	0.983392
O18	H19	0.971501
O20	H21	0.979365
O22	H23	0.967001
O22	H24	0.965725
O25	H27	0.965563
O25	H26	0.975483
O28	H30	0.962507
O28	H29	0.970443

Total SCF energy

	Value	Units
Total Energy	-1010.05187617	Eh
Nuclear Repulsion	1078.01603366	Eh
Electronic Energy	-2088.06790982	Eh
One Electron Energy	-3565.18098371	Eh
Two Electron Energy	1477.11307388	Eh
Potential Energy	-2014.02067878	Eh
Kinetic Energy	1003.96880261	Eh
Virial Ratio	2.00605903

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.94603	-11.58698	1.35905
y	15.32424	-14.42388	0.90036
z	-8.46772	8.20742	-0.26030
μ [Debye]			4.19622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05187617	Eh
Dispersion correction	-0.01387664	Eh
Final Single Point Energy	-1009.95455489	Eh
Nuclear Repulsion	1078.01603366	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF34_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497902
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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