Transfluthrin_CONF12_octanol

Title:	Transfluthrin_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403374
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_CONF12_octanol
Cl	-1.995490	1.354973	2.110441
Cl	-4.170051	2.704507	0.779667
F	0.936771	1.557428	-1.003756
F	4.095125	-1.926613	-0.789956
F	5.034640	-0.929254	1.502020
F	1.840392	2.504476	1.321626
O	0.506603	-0.810706	-2.277412
O	0.393427	-2.110360	-0.467902
C	-2.697616	-2.063026	-0.895771
C	-1.602690	-1.165220	-1.416093
C	-2.348345	-0.827896	-0.123787
C	-2.393407	-3.396177	-0.256583
C	-3.953783	-2.091576	-1.734549
C	-3.198998	0.366977	-0.093777
C	-0.158670	-1.447104	-1.310305
C	-3.125364	1.334837	0.812204
C	1.927972	-0.823327	-2.228726
C	2.472943	-0.230523	-0.956307
C	1.938204	0.919318	-0.395619
C	3.528726	-0.828545	-0.287939
C	4.019386	-0.312626	0.896102
C	2.412520	1.419327	0.801945
C	3.461905	0.813967	1.459441
H	-1.872842	-0.562693	-2.275872
H	-1.768930	-1.010734	0.774210
H	-2.154495	-4.146716	-1.011733
H	-1.571163	-3.358445	0.452617
H	-3.275364	-3.744316	0.283315
H	-3.888344	-2.889198	-2.476578
H	-4.829581	-2.287773	-1.113426
H	-4.129132	-1.163603	-2.278196
H	-3.943120	0.486102	-0.872365
H	2.242524	-0.231290	-3.087317
H	2.302217	-1.836019	-2.375746
H	3.839727	1.215286	2.391106

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	1.721174
Cl2	C16	1.722912
F3	C19	1.334123
F4	C20	1.333635
F5	C21	1.333457
F6	C22	1.332271
O7	C17	1.422259
O7	C15	1.335248
O8	C15	1.205969
C9	C12	1.509436
C9	C10	1.508527
C9	C13	1.510735
C9	C11	1.497830
C10	C11	1.529655
C10	H24	1.084085
C10	C15	1.475074
C11	H25	1.084228
C11	C14	1.467049
C12	H27	1.086496
C12	H26	1.091164
C12	H28	1.091118
C13	H31	1.089694
C13	H29	1.091371
C13	H30	1.091471
C14	H32	1.083562
C14	C16	1.327771
C17	H34	1.089596
C17	H33	1.089325
C17	C18	1.505809
C18	C19	1.386525
C18	C20	1.385288
C19	C22	1.381718
C20	C21	1.381620
C21	C23	1.377442
C22	C23	1.378394
C23	H35	1.082500

Solvation input


CPCM Dielectric	-0.02089499Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.16536864	Eh
Nuclear Repulsion	2321.59950088	Eh
Electronic Energy	-4370.76486952	Eh
One Electron Energy	-7440.25189120	Eh
Two Electron Energy	3069.48702168	Eh
Potential Energy	-4092.72152435	Eh
Kinetic Energy	2043.55615571	Eh
Virial Ratio	2.00274483
Dispersion correction	-0.018027144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.69630	20.22043	-0.47587
y	-24.93584	24.59675	-0.33909
z	-15.71584	14.37906	-1.33677
μ [Debye]			3.70823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16536864	Eh
Final Single Point Energy	-2049.18339578
CPCM Dielectric	-0.02089499	Eh
Nuclear Repulsion	2321.59950088	Eh
Dispersion correction	-0.018027144	Eh

Report data

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