Transfluthrin_CONF48_octanol

Title:	Transfluthrin_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464869
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF48_octanol
Cl	-1.306131	1.832180	-0.124157
Cl	-4.003950	2.845931	0.079665
F	1.136419	0.242539	2.111685
F	3.562811	-1.677034	-1.434898
F	4.794561	0.651908	-1.847768
F	2.341973	2.588574	1.658594
O	0.175230	-1.903858	0.493386
O	0.347731	-1.723129	-1.722179
C	-2.860414	-2.244236	-0.094889
C	-1.771083	-1.390547	-0.729113
C	-2.509727	-0.924287	0.504684
C	-2.518349	-3.505118	0.659181
C	-4.128957	-2.361574	-0.904757
C	-3.404049	0.251021	0.410059
C	-0.326514	-1.692655	-0.721329
C	-2.965923	1.475734	0.155299
C	1.585739	-2.076533	0.609298
C	2.306956	-0.784379	0.349434
C	2.024622	0.333569	1.121372
C	3.247482	-0.642177	-0.657541
C	3.887390	0.565080	-0.874366
C	2.652209	1.542323	0.893266
C	3.592921	1.671278	-0.107601
H	-2.067565	-0.925813	-1.662946
H	-1.941980	-0.970744	1.430171
H	-2.291173	-4.320371	-0.030187
H	-1.673544	-3.389844	1.334753
H	-3.374229	-3.815639	1.261581
H	-4.349588	-1.457278	-1.473172
H	-4.054664	-3.186265	-1.615750
H	-4.982608	-2.563464	-0.254486
H	-4.465484	0.117246	0.587593
H	1.938779	-2.872554	-0.044853
H	1.747172	-2.402387	1.635700
H	4.089711	2.616585	-0.285026

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	1.720482
Cl2	C16	1.720657
F3	C19	1.333383
F4	C20	1.332158
F5	C21	1.333420
F6	C22	1.332897
O7	C17	1.425759
O7	C15	1.331122
O8	C15	1.207160
C9	C13	1.509588
C9	C12	1.508461
C9	C10	1.522389
C9	C11	1.491554
C10	H24	1.084400
C10	C11	1.511704
C10	C15	1.475842
C11	C14	1.479904
C11	H25	1.086748
C12	H26	1.091547
C12	H27	1.087833
C12	H28	1.091714
C13	H29	1.090653
C13	H30	1.091396
C13	H31	1.091940
C14	H32	1.084462
C14	C16	1.325435
C17	C18	1.502446
C17	H34	1.088918
C17	H33	1.089128
C18	C20	1.385211
C18	C19	1.387591
C19	C22	1.380936
C20	C21	1.383461
C21	C23	1.377793
C22	C23	1.379603
C23	H35	1.082536

Solvation input


CPCM Dielectric	-0.02202340Eh
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	-2049.16428853	Eh
Nuclear Repulsion	2355.43717370	Eh
Electronic Energy	-4404.60146223	Eh
One Electron Energy	-7507.80972291	Eh
Two Electron Energy	3103.20826068	Eh
Potential Energy	-4092.71334433	Eh
Kinetic Energy	2043.54905580	Eh
Virial Ratio	2.00274778
Dispersion correction	-0.019585517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.05196	23.23827	-0.81369
y	-29.76090	28.72995	-1.03095
z	0.46760	0.75449	1.22209
μ [Debye]			4.56000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16428853	Eh
Final Single Point Energy	-2049.18387405
CPCM Dielectric	-0.0220234	Eh
Nuclear Repulsion	2355.4371737	Eh
Dispersion correction	-0.019585517	Eh

Report data

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