/9H2O/7H2O-OH-H3O-BF3/gas CONF31

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF31_orca
B	0.422850	-1.106921	1.194166
F	-0.037875	-0.884887	-0.110134
F	-0.330050	-2.127759	1.791089
F	1.772307	-1.539169	1.115083
O	0.310445	0.143641	1.930587
H	0.405404	0.004449	2.875919
H	-1.236150	1.190372	1.407676
H	0.113147	0.619931	-2.721980
O	-1.814253	1.779321	0.892377
H	-0.868984	2.500391	-0.013656
O	-2.791453	-2.299508	0.160996
H	-2.485774	-2.988243	-0.432997
H	-2.310911	1.190614	0.287705
H	-2.100944	-2.244876	0.835561
O	-0.606814	1.283043	-2.595209
H	-1.379681	0.786833	-2.284816
O	3.285027	-0.052901	-0.600169
H	4.228912	-0.204519	-0.524983
H	2.853522	-0.679894	0.007632
O	-2.898020	0.120504	-1.034416
H	-2.841571	-0.782143	-0.641973
H	-3.820771	0.256843	-1.258516
O	1.916597	2.083551	0.602537
H	2.521289	1.501150	0.109783
H	1.480550	1.487959	1.238251
O	-0.143381	2.815913	-0.682733
H	0.751308	2.581610	-0.236902
H	-0.279668	2.216088	-1.529529
O	1.310189	-0.626447	-2.682296
H	2.118242	-0.325840	-2.243563
H	0.899987	-1.188715	-2.017697

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	1.400987
B1	F4	1.419199
B1	O5	1.455629
B1	F3	1.401886
O5	H6	0.960231
H7	O9	0.972932
H8	O15	0.986981
O9	H13	0.979221
H10	O26	1.036204
O11	H12	0.959491
O11	H14	0.966864
O15	H16	0.969480
O17	H18	0.958937
O17	H19	0.974032
O20	H21	0.985885
O20	H22	0.959311
O23	H25	0.974166
O23	H24	0.973473
O26	H28	1.046627
O26	H27	1.026709
O29	H30	0.967368
O29	H31	0.962342

Total SCF energy

	Value	Units
Total Energy	-1010.56420995	Eh
Nuclear Repulsion	1111.65833784	Eh
Electronic Energy	-2122.22254779	Eh
One Electron Energy	-3616.01252784	Eh
Two Electron Energy	1493.78998005	Eh
Potential Energy	-2014.96284439	Eh
Kinetic Energy	1004.39863444	Eh
Virial Ratio	2.00613857

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.84752	3.99723	0.14971
y	11.18756	-11.93409	-0.74653
z	-9.94413	9.99568	0.05154
μ [Debye]			1.93974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56420995	Eh
Dispersion correction	-0.01369933	Eh
Final Single Point Energy	-1010.46378806	Eh
Nuclear Repulsion	1111.65833784	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF31_orca
B	0.423632	-1.108248	1.194918
F	-0.036280	-0.887970	-0.110143
F	-0.328406	-2.129019	1.792571
F	1.773646	-1.538699	1.117640
O	0.309012	0.143331	1.929895
H	0.403267	0.005338	2.875513
H	-1.236081	1.190016	1.406749
H	0.112741	0.619958	-2.721290
O	-1.813922	1.779863	0.892113
H	-0.868530	2.501378	-0.013181
O	-2.791949	-2.299535	0.161692
H	-2.485486	-2.987367	-0.433081
H	-2.311210	1.191776	0.287295
H	-2.101874	-2.244858	0.836678
O	-0.606809	1.283577	-2.594505
H	-1.379998	0.787684	-2.284135
O	3.284703	-0.052893	-0.600724
H	4.228967	-0.203853	-0.527155
H	2.854531	-0.679956	0.007870
O	-2.897064	0.120173	-1.034006
H	-2.842052	-0.782909	-0.642035
H	-3.819120	0.257391	-1.260411
O	1.916074	2.082939	0.602878
H	2.521896	1.500947	0.111096
H	1.479651	1.487078	1.238157
O	-0.142912	2.816883	-0.682358
H	0.751609	2.578710	-0.238527
H	-0.282405	2.219815	-1.530681
O	1.309942	-0.625482	-2.682385
H	2.118199	-0.326204	-2.243265
H	0.899704	-1.189473	-2.019374

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	1.401152
B1	F4	1.419083
B1	O5	1.455946
B1	F3	1.401686
O5	H6	0.960271
H7	O9	0.972970
H8	O15	0.987024
O9	H13	0.979258
H10	O26	1.036273
O11	H12	0.959577
O11	H14	0.966850
O15	H16	0.969567
O17	H18	0.959081
O17	H19	0.973983
O20	H21	0.986015
O20	H22	0.959310
O23	H25	0.974215
O23	H24	0.973440
O26	H28	1.046709
O26	H27	1.026587
O29	H30	0.967302
O29	H31	0.962271

Total SCF energy

	Value	Units
Total Energy	-1010.56418583	Eh
Nuclear Repulsion	1111.57103613	Eh
Electronic Energy	-2122.13522196	Eh
One Electron Energy	-3615.84412939	Eh
Two Electron Energy	1493.70890743	Eh
Potential Energy	-2014.96197598	Eh
Kinetic Energy	1004.39779015	Eh
Virial Ratio	2.00613940

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.86039	4.00720	0.14681
y	11.19874	-11.94559	-0.74685
z	-9.95926	10.00379	0.04453
μ [Debye]			1.93798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56418583	Eh
Dispersion correction	-0.01369672	Eh
Final Single Point Energy	-1010.4637845	Eh
Nuclear Repulsion	1111.57103613	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF31_orca
B	0.424585	-1.110078	1.196113
F	-0.034139	-0.892481	-0.110011
F	-0.326207	-2.130853	1.794724
F	1.775460	-1.537731	1.121426
O	0.306665	0.142914	1.928972
H	0.399962	0.006616	2.874962
H	-1.235543	1.190250	1.405428
H	0.111969	0.620502	-2.721568
O	-1.813688	1.780452	0.891379
H	-0.868714	2.502562	-0.013498
O	-2.792531	-2.299262	0.162262
H	-2.484983	-2.986291	-0.432970
H	-2.311129	1.192330	0.286705
H	-2.103432	-2.244744	0.838209
O	-0.607269	1.284442	-2.593965
H	-1.380133	0.788546	-2.282607
O	3.284634	-0.053215	-0.601839
H	4.229253	-0.203327	-0.529957
H	2.855916	-0.680159	0.007826
O	-2.895899	0.119889	-1.034426
H	-2.841555	-0.782989	-0.641500
H	-3.817467	0.257375	-1.262566
O	1.915198	2.081685	0.602927
H	2.520777	1.499956	0.110628
H	1.478199	1.485354	1.237478
O	-0.142720	2.818080	-0.682402
H	0.751329	2.581388	-0.236847
H	-0.280340	2.219164	-1.529670
O	1.309276	-0.624481	-2.682981
H	2.117108	-0.325489	-2.242930
H	0.898892	-1.190018	-2.021474

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	1.401334
B1	F4	1.418918
B1	O5	1.456357
B1	F3	1.401430
O5	H6	0.960301
H7	O9	0.973055
H8	O15	0.987118
O9	H13	0.979268
H10	O26	1.036365
O11	H12	0.959633
O11	H14	0.966816
O15	H16	0.969626
O17	H18	0.959169
O17	H19	0.973935
O20	H21	0.986171
O20	H22	0.959290
O23	H25	0.974286
O23	H24	0.973392
O26	H28	1.046663
O26	H27	1.026580
O29	H30	0.967282
O29	H31	0.962205

Total SCF energy

	Value	Units
Total Energy	-1010.56416177	Eh
Nuclear Repulsion	1111.44070658	Eh
Electronic Energy	-2122.00486835	Eh
One Electron Energy	-3615.58428163	Eh
Two Electron Energy	1493.57941329	Eh
Potential Energy	-2014.96101201	Eh
Kinetic Energy	1004.39685024	Eh
Virial Ratio	2.00614031

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.87438	4.01979	0.14542
y	11.21562	-11.96141	-0.74579
z	-9.97486	10.01699	0.04213
μ [Debye]			1.93430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56416177	Eh
Dispersion correction	-0.01369434	Eh
Final Single Point Energy	-1010.46378562	Eh
Nuclear Repulsion	1111.44070658	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF31_orca
B	0.424585	-1.110078	1.196113
F	-0.034139	-0.892481	-0.110011
F	-0.326207	-2.130853	1.794724
F	1.775460	-1.537731	1.121426
O	0.306665	0.142914	1.928972
H	0.399962	0.006616	2.874962
H	-1.235543	1.190250	1.405428
H	0.111969	0.620502	-2.721568
O	-1.813688	1.780452	0.891379
H	-0.868714	2.502562	-0.013498
O	-2.792531	-2.299262	0.162262
H	-2.484983	-2.986291	-0.432970
H	-2.311129	1.192330	0.286705
H	-2.103432	-2.244744	0.838209
O	-0.607269	1.284442	-2.593965
H	-1.380133	0.788546	-2.282607
O	3.284634	-0.053215	-0.601839
H	4.229253	-0.203327	-0.529957
H	2.855916	-0.680159	0.007826
O	-2.895899	0.119889	-1.034426
H	-2.841555	-0.782989	-0.641500
H	-3.817467	0.257375	-1.262566
O	1.915198	2.081685	0.602927
H	2.520777	1.499956	0.110628
H	1.478199	1.485354	1.237478
O	-0.142720	2.818080	-0.682402
H	0.751329	2.581388	-0.236847
H	-0.280340	2.219164	-1.529670
O	1.309276	-0.624481	-2.682981
H	2.117108	-0.325489	-2.242930
H	0.898892	-1.190018	-2.021474

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	1.401334
B1	F4	1.418918
B1	O5	1.456357
B1	F3	1.401430
O5	H6	0.960301
H7	O9	0.973055
H8	O15	0.987118
O9	H13	0.979268
H10	O26	1.036365
O11	H12	0.959633
O11	H14	0.966816
O15	H16	0.969626
O17	H18	0.959169
O17	H19	0.973935
O20	H21	0.986171
O20	H22	0.959290
O23	H25	0.974286
O23	H24	0.973392
O26	H28	1.046663
O26	H27	1.026580
O29	H30	0.967282
O29	H31	0.962205

Total SCF energy

	Value	Units
Total Energy	-1010.56415763	Eh
Nuclear Repulsion	1111.44070658	Eh
Electronic Energy	-2122.00486421	Eh
One Electron Energy	-3615.58398023	Eh
Two Electron Energy	1493.57911602	Eh
Potential Energy	-2014.96072583	Eh
Kinetic Energy	1004.39656820	Eh
Virial Ratio	2.00614059

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.87438	4.01979	0.14542
y	11.21562	-11.96141	-0.74579
z	-9.97486	10.01698	0.04212
μ [Debye]			1.93432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56415763	Eh
Dispersion correction	-0.01369434	Eh
Final Single Point Energy	-1010.46378148	Eh
Nuclear Repulsion	1111.44070658	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF31_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497710
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