Transfluthrin_CONF62_water

Title:	Transfluthrin_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407425
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF62_water
Cl	-3.731909	1.973545	1.318917
Cl	-6.148428	0.924898	0.142737
F	3.017505	2.704303	-0.086166
F	2.341732	-1.865467	-0.964345
F	4.256094	-2.484998	0.807101
F	4.944070	2.080294	1.657982
O	0.304477	0.224528	-1.109659
O	0.005193	-1.001525	-2.961209
C	-1.722689	-1.820908	0.091299
C	-1.613818	-1.142461	-1.259074
C	-2.318963	-0.454868	-0.105953
C	-0.530971	-1.939398	1.009120
C	-2.619874	-3.034383	0.142239
C	-3.767744	-0.246077	-0.215390
C	-0.360954	-0.648234	-1.864466
C	-4.445944	0.749367	0.341270
C	1.551304	0.750979	-1.573429
C	2.621960	0.433490	-0.572167
C	3.307595	1.419230	0.117585
C	2.971348	-0.883950	-0.315703
C	3.958655	-1.204134	0.593421
C	4.305678	1.098661	1.021256
C	4.640063	-0.213827	1.270401
H	-2.263731	-1.569555	-2.014723
H	-1.765692	0.347009	0.367594
H	-0.877101	-2.183480	2.014818
H	0.128203	-2.746734	0.686546
H	0.054750	-1.025998	1.083000
H	-3.062923	-3.141429	1.133710
H	-3.428760	-2.997167	-0.586225
H	-2.040155	-3.936169	-0.060697
H	-4.337241	-0.952224	-0.807960
H	1.424446	1.824994	-1.687684
H	1.814762	0.345000	-2.549136
H	5.418963	-0.462032	1.979694

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.721700
Cl2	C16	1.722985
F3	C19	1.333071
F4	C20	1.334364
F5	C21	1.332194
F6	C22	1.332879
O7	C17	1.430668
O7	C15	1.332008
O8	C15	1.209018
C9	C10	1.515140
C9	C13	1.509986
C9	C12	1.508850
C9	C11	1.503501
C10	C11	1.516477
C10	C15	1.476627
C10	H24	1.084344
C11	C14	1.467834
C11	H25	1.083218
C12	H26	1.091243
C12	H28	1.087578
C12	H27	1.091034
C13	H29	1.091222
C13	H31	1.091089
C13	H30	1.089193
C14	H32	1.083563
C14	C16	1.326927
C17	H34	1.089143
C17	H33	1.087500
C17	C18	1.499876
C18	C19	1.384751
C18	C20	1.386901
C19	C22	1.384036
C20	C21	1.379782
C21	C23	1.379611
C22	C23	1.377139
C23	H35	1.082307

Solvation input


CPCM Dielectric	-0.02550119Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.15388683	Eh
Nuclear Repulsion	2243.88249467	Eh
Electronic Energy	-4293.03638151	Eh
One Electron Energy	-7283.56288840	Eh
Two Electron Energy	2990.52650690	Eh
Potential Energy	-4092.68995819	Eh
Kinetic Energy	2043.53607136	Eh
Virial Ratio	2.00274907
Dispersion correction	-0.017899015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.52714	9.08572	0.55858
y	-19.73211	19.24665	-0.48547
z	-3.71047	4.55077	0.84029
μ [Debye]			2.84612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15388683	Eh
Final Single Point Energy	-2049.17178585
CPCM Dielectric	-0.02550119	Eh
Nuclear Repulsion	2243.88249467	Eh
Dispersion correction	-0.017899015	Eh

Report data

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