Transfluthrin_CONF16_octanol

Title:	Transfluthrin_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443478
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_CONF16_octanol
Cl	-5.426910	1.016735	1.053381
Cl	-6.380030	0.135002	-1.522223
F	4.277581	2.550102	-1.030478
F	1.907795	-1.114126	0.758393
F	4.188256	-2.400269	1.119565
F	6.571801	1.240942	-0.629999
O	0.652375	0.716150	-0.747244
O	-0.311658	1.009697	1.255753
C	-1.864471	-1.588064	0.404849
C	-1.338149	-0.402338	-0.380388
C	-2.729815	-0.375151	0.222916
C	-1.370698	-1.886556	1.798909
C	-2.139393	-2.836096	-0.398540
C	-3.890751	-0.373734	-0.674809
C	-0.309418	0.507285	0.160632
C	-5.064611	0.186199	-0.410244
C	1.749525	1.554023	-0.413586
C	3.009492	0.761753	-0.176749
C	4.235847	1.323995	-0.504172
C	3.035235	-0.505560	0.385079
C	4.225713	-1.180206	0.585531
C	5.424236	0.652527	-0.295275
C	5.434108	-0.612374	0.250316
H	-1.280825	-0.558852	-1.451758
H	-2.822272	0.242272	1.108993
H	-1.232099	-0.997171	2.409423
H	-2.097600	-2.521338	2.309417
H	-0.425587	-2.431450	1.772713
H	-1.249380	-3.467330	-0.425683
H	-2.942987	-3.417055	0.057957
H	-2.421117	-2.630145	-1.430591
H	-3.791769	-0.866616	-1.634848
H	1.530299	2.177440	0.454672
H	1.885413	2.217325	-1.266152
H	6.364145	-1.141391	0.414422

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	1.721409
Cl2	C16	1.723208
F3	C19	1.334945
F4	C20	1.334480
F5	C21	1.332347
F6	C22	1.332358
O7	C17	1.420245
O7	C15	1.338996
O8	C15	1.204870
C9	C12	1.508745
C9	C13	1.509503
C9	C10	1.516429
C9	C11	1.501026
C10	C11	1.517053
C10	H24	1.084258
C10	C15	1.475942
C11	H25	1.083924
C11	C14	1.467544
C12	H28	1.091252
C12	H26	1.087632
C12	H27	1.091766
C13	H29	1.091474
C13	H31	1.089456
C13	H30	1.091635
C14	H32	1.083700
C14	C16	1.327203
C17	H33	1.091137
C17	C18	1.507083
C17	H34	1.088717
C18	C19	1.388261
C18	C20	1.386505
C19	C22	1.380860
C20	C21	1.382956
C21	C23	1.376598
C22	C23	1.377585
C23	H35	1.082478

Solvation input


CPCM Dielectric	-0.01984351Eh
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	-2049.16587963	Eh
Nuclear Repulsion	2199.41091833	Eh
Electronic Energy	-4248.57679795	Eh
One Electron Energy	-7195.12925607	Eh
Two Electron Energy	2946.55245812	Eh
Potential Energy	-4092.70347671	Eh
Kinetic Energy	2043.53759708	Eh
Virial Ratio	2.00275419
Dispersion correction	-0.016817692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.82339	8.80922	0.98583
y	-14.38056	13.47852	-0.90204
z	2.54927	-3.43251	-0.88323
μ [Debye]			4.07136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16587963	Eh
Final Single Point Energy	-2049.18269732
CPCM Dielectric	-0.01984351	Eh
Nuclear Repulsion	2199.41091833	Eh
Dispersion correction	-0.016817692	Eh

Report data

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