Transfluthrin_CONF24_water

Title:	Transfluthrin_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443416
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_CONF24_water
Cl	-3.224082	-2.497470	1.264957
Cl	-5.046180	-0.513086	2.295936
F	3.735352	1.264746	-2.012247
F	1.504650	-1.347864	1.198686
F	2.946650	-0.187961	3.138669
F	5.185554	2.397041	-0.077727
O	0.351968	-0.515237	-1.319376
O	0.598390	1.654838	-1.779492
C	-2.585254	0.295466	-2.235879
C	-1.565730	0.857329	-1.269250
C	-2.464372	-0.286869	-0.852277
C	-2.136792	-0.567338	-3.389991
C	-3.743121	1.196179	-2.587403
C	-3.473494	-0.037692	0.183464
C	-0.109632	0.719906	-1.484343
C	-3.857936	-0.904582	1.110979
C	1.748565	-0.737302	-1.524955
C	2.579337	-0.079714	-0.460374
C	3.528762	0.886038	-0.751331
C	2.406714	-0.422330	0.871834
C	3.150834	0.172990	1.871775
C	4.280450	1.474344	0.249468
C	4.097630	1.129293	1.570811
H	-1.820033	1.835418	-0.874723
H	-1.996432	-1.263247	-0.818242
H	-2.985418	-1.133066	-3.777395
H	-1.751672	0.048217	-4.204826
H	-1.366692	-1.286043	-3.116194
H	-4.626885	0.605808	-2.835280
H	-4.010422	1.882796	-1.785641
H	-3.492235	1.799775	-3.461140
H	-3.943302	0.938023	0.210225
H	2.045146	-0.412682	-2.521159
H	1.868382	-1.818391	-1.484987
H	4.683143	1.596174	2.352399

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	1.721271
Cl2	C16	1.723170
F3	C19	1.332670
F4	C20	1.333103
F5	C21	1.333041
F6	C22	1.333282
O7	C17	1.429006
O7	C15	1.328859
O8	C15	1.209341
C9	C13	1.508479
C9	C10	1.513106
C9	C12	1.509147
C9	C11	1.506015
C10	H24	1.084887
C10	C11	1.513477
C10	C15	1.478300
C11	C14	1.467370
C11	H25	1.083254
C12	H28	1.088373
C12	H27	1.091413
C12	H26	1.091007
C13	H30	1.088905
C13	H31	1.091187
C13	H29	1.091339
C14	C16	1.326491
C14	H32	1.083261
C17	C18	1.501978
C17	H34	1.088442
C17	H33	1.088926
C18	C20	1.386349
C18	C19	1.385186
C19	C22	1.383018
C20	C21	1.381305
C21	C23	1.378955
C22	C23	1.377836
C23	H35	1.082443

Solvation input


CPCM Dielectric	-0.02731608Eh
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	-2049.15463130	Eh
Nuclear Repulsion	2256.88402692	Eh
Electronic Energy	-4306.03865822	Eh
One Electron Energy	-7310.39671413	Eh
Two Electron Energy	3004.35805591	Eh
Potential Energy	-4092.70269572	Eh
Kinetic Energy	2043.54806442	Eh
Virial Ratio	2.00274355
Dispersion correction	-0.017343294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.34293	17.11845	-0.22447
y	4.71997	-5.15557	-0.43561
z	-27.74454	26.90229	-0.84225
μ [Debye]			2.47682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.1546313	Eh
Final Single Point Energy	-2049.1719746
CPCM Dielectric	-0.02731608	Eh
Nuclear Repulsion	2256.88402692	Eh
Dispersion correction	-0.017343294	Eh

Report data

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