Transfluthrin_CONF70_octanol

Title:	Transfluthrin_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403335
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_CONF70_octanol
Cl	-1.306506	1.740589	0.433850
Cl	-3.743060	2.963627	-0.517136
F	1.286222	0.373889	1.774655
F	3.659497	-1.697080	-1.716692
F	4.921406	0.604189	-2.215795
F	2.529807	2.684055	1.248133
O	0.351960	-1.831083	-0.113086
O	-0.540200	-2.170133	1.918522
C	-3.258953	-2.151409	0.343952
C	-1.917847	-1.489461	0.080565
C	-2.992406	-0.790609	0.887047
C	-3.380944	-3.306388	1.305478
C	-4.144066	-2.285538	-0.870616
C	-3.636197	0.421462	0.333750
C	-0.664873	-1.872582	0.756735
C	-2.984635	1.554172	0.113173
C	1.692799	-1.996304	0.350445
C	2.443245	-0.730285	0.055006
C	2.181982	0.417672	0.787960
C	3.373931	-0.633507	-0.965791
C	4.024996	0.558402	-1.230685
C	2.821819	1.609437	0.516653
C	3.754015	1.691892	-0.496963
H	-1.781230	-1.132770	-0.933350
H	-2.796060	-0.747993	1.955473
H	-2.818474	-3.160135	2.224452
H	-4.428570	-3.440081	1.582537
H	-3.041529	-4.236310	0.845490
H	-5.195965	-2.312800	-0.580604
H	-4.014771	-1.465509	-1.577549
H	-3.924336	-3.213371	-1.401421
H	-4.698618	0.394209	0.118451
H	2.122732	-2.844626	-0.178117
H	1.724726	-2.224682	1.415077
H	4.259286	2.624304	-0.713034

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	1.718634
Cl2	C16	1.720192
F3	C19	1.333368
F4	C20	1.332887
F5	C21	1.332700
F6	C22	1.332343
O7	C17	1.428289
O7	C15	1.338753
O8	C15	1.205748
C9	C10	1.518589
C9	C13	1.508838
C9	C12	1.507777
C9	C11	1.489220
C10	H24	1.083474
C10	C11	1.514425
C10	C15	1.474426
C11	H25	1.087153
C11	C14	1.479770
C12	H28	1.091580
C12	H26	1.087325
C12	H27	1.091859
C13	H31	1.091288
C13	H29	1.091486
C13	H30	1.090376
C14	H32	1.084359
C14	C16	1.325224
C17	H34	1.089320
C17	C18	1.501085
C17	H33	1.088058
C18	C20	1.384763
C18	C19	1.386826
C19	C22	1.379602
C20	C21	1.383727
C21	C23	1.377163
C22	C23	1.379567
C23	H35	1.082302

Solvation input


CPCM Dielectric	-0.01977026Eh
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	-2049.16435830	Eh
Nuclear Repulsion	2322.94707676	Eh
Electronic Energy	-4372.11143507	Eh
One Electron Energy	-7442.73791585	Eh
Two Electron Energy	3070.62648078	Eh
Potential Energy	-4092.72986515	Eh
Kinetic Energy	2043.56550685	Eh
Virial Ratio	2.00273975
Dispersion correction	-0.018561410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.73653	27.27016	-0.46637
y	-28.74068	28.12661	-0.61407
z	3.10581	-3.83884	-0.73303
μ [Debye]			2.70426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.1643583	Eh
Final Single Point Energy	-2049.18291971
CPCM Dielectric	-0.01977026	Eh
Nuclear Repulsion	2322.94707676	Eh
Dispersion correction	-0.018561410	Eh

Report data

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