/9H2O/7H2O-OH-H3O-BF3/gas CONF3

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF3_orca
B	0.254976	-1.593587	-0.273471
F	0.053049	-0.355625	0.336161
F	0.376340	-2.573585	0.730477
F	-0.863005	-1.918000	-1.074372
O	1.469354	-1.481795	-1.072496
H	1.646944	-2.278349	-1.577750
H	1.922541	1.536509	-1.345193
H	2.799472	-0.917841	1.670818
O	1.454484	1.182427	-2.126068
H	0.090592	1.753379	-1.962058
O	-2.025582	-1.703807	2.300539
H	-1.129394	-1.958822	2.046476
H	1.444562	0.220037	-1.974349
H	-2.584513	-2.252597	1.744936
O	3.194576	-0.511520	0.895719
H	2.747571	-0.951910	0.147388
O	-2.553666	0.434161	-1.241586
H	-2.658456	0.563858	-0.277357
H	-2.119221	-0.426963	-1.326074
O	-2.435100	0.866476	1.513805
H	-3.176111	1.187960	2.031004
H	-2.226881	-0.033473	1.855416
O	-0.350846	2.768797	0.738328
H	-0.905730	2.119809	1.201420
H	0.573364	2.475815	0.838843
O	-0.805077	2.200646	-1.687338
H	-1.536587	1.475165	-1.604226
H	-0.649277	2.535816	-0.722976
O	2.352090	1.958510	0.418760
H	3.085428	2.560570	0.558564
H	2.666902	1.059860	0.696400

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	1.394624
B1	O5	1.457962
B1	F3	1.408203
B1	F4	1.413000
O5	H6	0.959853
H7	O9	0.976840
H8	O15	0.960199
O9	H13	0.974326
H10	O26	1.038143
O11	H14	0.960348
O11	H12	0.965781
O15	H16	0.976604
O17	H18	0.978540
O17	H19	0.968202
O20	H21	0.959137
O20	H22	0.984866
O23	H24	0.971358
O23	H25	0.974734
O26	H28	1.032766
O26	H27	1.033604
O29	H31	0.991848
O29	H30	0.959065

Total SCF energy

	Value	Units
Total Energy	-1010.56491196	Eh
Nuclear Repulsion	1119.92760935	Eh
Electronic Energy	-2130.49252131	Eh
One Electron Energy	-3632.99251037	Eh
Two Electron Energy	1502.49998907	Eh
Potential Energy	-2014.94418892	Eh
Kinetic Energy	1004.37927697	Eh
Virial Ratio	2.00615866

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24548	-0.18357	0.06191
y	14.45036	-14.42716	0.02320
z	2.39555	-1.37092	1.02464
μ [Debye]			2.60984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56491196	Eh
Dispersion correction	-0.01391662	Eh
Final Single Point Energy	-1010.46442863	Eh
Nuclear Repulsion	1119.92760935	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF3_orca
B	0.255226	-1.593351	-0.273828
F	0.054324	-0.355302	0.336294
F	0.376875	-2.572691	0.731464
F	-0.863637	-1.917915	-1.073701
O	1.469716	-1.481887	-1.073409
H	1.645838	-2.278298	-1.579523
H	1.922051	1.537426	-1.346219
H	2.799774	-0.918117	1.670974
O	1.454955	1.182408	-2.126976
H	0.090719	1.752409	-1.961803
O	-2.022534	-1.703560	2.300354
H	-1.126252	-1.956884	2.044845
H	1.444935	0.220197	-1.973480
H	-2.581246	-2.252348	1.744642
O	3.194471	-0.511973	0.895612
H	2.747505	-0.953330	0.147901
O	-2.554774	0.433685	-1.242533
H	-2.660728	0.565284	-0.278863
H	-2.119021	-0.427051	-1.324950
O	-2.436020	0.866951	1.514607
H	-3.176548	1.188579	2.032434
H	-2.227319	-0.033042	1.855755
O	-0.350091	2.769337	0.737403
H	-0.907845	2.122662	1.200213
H	0.572712	2.472586	0.838785
O	-0.804989	2.200003	-1.687740
H	-1.537191	1.475379	-1.605534
H	-0.650391	2.535050	-0.722985
O	2.352664	1.958659	0.418669
H	3.087362	2.558184	0.562310
H	2.662258	1.058880	0.699054

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	1.394767
B1	O5	1.458335
B1	F3	1.408729
B1	F4	1.413150
O5	H6	0.959917
H7	O9	0.976626
H8	O15	0.960169
O9	H13	0.974429
H10	O26	1.038144
O11	H14	0.960283
O11	H12	0.965805
O15	H16	0.976548
O17	H18	0.978368
O17	H19	0.968266
O20	H21	0.959151
O20	H22	0.984848
O23	H24	0.971324
O23	H25	0.974631
O26	H28	1.032913
O26	H27	1.033420
O29	H31	0.992001
O29	H30	0.959085

Total SCF energy

	Value	Units
Total Energy	-1010.56491037	Eh
Nuclear Repulsion	1119.86429138	Eh
Electronic Energy	-2130.42920175	Eh
One Electron Energy	-3632.85626527	Eh
Two Electron Energy	1502.42706352	Eh
Potential Energy	-2014.94163628	Eh
Kinetic Energy	1004.37672591	Eh
Virial Ratio	2.00616122

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23577	-0.17962	0.05614
y	14.44652	-14.42385	0.02267
z	2.39779	-1.37113	1.02666
μ [Debye]			2.61408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56491037	Eh
Dispersion correction	-0.01391633	Eh
Final Single Point Energy	-1010.46443256	Eh
Nuclear Repulsion	1119.86429138	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF3_orca
B	0.255226	-1.593351	-0.273828
F	0.054324	-0.355302	0.336294
F	0.376875	-2.572691	0.731464
F	-0.863637	-1.917915	-1.073701
O	1.469716	-1.481887	-1.073409
H	1.645838	-2.278298	-1.579523
H	1.922051	1.537426	-1.346219
H	2.799774	-0.918117	1.670974
O	1.454955	1.182408	-2.126976
H	0.090719	1.752409	-1.961803
O	-2.022534	-1.703560	2.300354
H	-1.126252	-1.956884	2.044845
H	1.444935	0.220197	-1.973480
H	-2.581246	-2.252348	1.744642
O	3.194471	-0.511973	0.895612
H	2.747505	-0.953330	0.147901
O	-2.554774	0.433685	-1.242533
H	-2.660728	0.565284	-0.278863
H	-2.119021	-0.427051	-1.324950
O	-2.436020	0.866951	1.514607
H	-3.176548	1.188579	2.032434
H	-2.227319	-0.033042	1.855755
O	-0.350091	2.769337	0.737403
H	-0.907845	2.122662	1.200213
H	0.572712	2.472586	0.838785
O	-0.804989	2.200003	-1.687740
H	-1.537191	1.475379	-1.605534
H	-0.650391	2.535050	-0.722985
O	2.352664	1.958659	0.418669
H	3.087362	2.558184	0.562310
H	2.662258	1.058880	0.699054

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	1.394767
B1	O5	1.458335
B1	F3	1.408729
B1	F4	1.413150
O5	H6	0.959917
H7	O9	0.976626
H8	O15	0.960169
O9	H13	0.974429
H10	O26	1.038144
O11	H14	0.960283
O11	H12	0.965805
O15	H16	0.976548
O17	H18	0.978368
O17	H19	0.968266
O20	H21	0.959151
O20	H22	0.984848
O23	H24	0.971324
O23	H25	0.974631
O26	H28	1.032913
O26	H27	1.033420
O29	H31	0.992001
O29	H30	0.959085

Total SCF energy

	Value	Units
Total Energy	-1010.56490788	Eh
Nuclear Repulsion	1119.86429138	Eh
Electronic Energy	-2130.42919926	Eh
One Electron Energy	-3632.85628752	Eh
Two Electron Energy	1502.42708826	Eh
Potential Energy	-2014.94149727	Eh
Kinetic Energy	1004.37658939	Eh
Virial Ratio	2.00616135

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23577	-0.17950	0.05627
y	14.44652	-14.42385	0.02267
z	2.39779	-1.37123	1.02656
μ [Debye]			2.61387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56490788	Eh
Dispersion correction	-0.01391633	Eh
Final Single Point Energy	-1010.46443006	Eh
Nuclear Repulsion	1119.86429138	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497708
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 )

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