Permethrin_cis_CONF179_octanol

Title:	Permethrin_cis_CONF179_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418077
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF179_octanol
Cl	-5.495611	2.920707	0.255308
Cl	-5.411443	0.105467	-0.361763
O	0.712349	1.771817	1.564651
O	-0.485209	0.423672	0.252121
O	3.415245	-2.645356	-1.150693
C	-1.252756	3.136863	-1.125037
C	-2.380896	2.820485	-0.186268
C	-0.941781	2.782658	0.315140
C	-1.068017	4.591511	-1.483557
C	-0.897270	2.204995	-2.256442
C	-3.200297	1.611595	-0.325620
C	-0.251185	1.529577	0.678177
C	-4.517023	1.566017	-0.164841
C	1.541484	0.672009	1.956881
C	2.497535	0.276801	0.867135
C	2.498360	-1.023476	0.381286
C	3.385741	1.212311	0.342040
C	3.400054	-1.391119	-0.610713
C	4.266151	0.838809	-0.660940
C	4.285267	-0.463568	-1.139048
C	3.153106	-3.728443	-0.354496
C	3.807621	-3.913389	0.856918
C	2.250275	-4.669751	-0.823774
C	3.543367	-5.052656	1.602099
C	2.002725	-5.810512	-0.072359
C	2.641814	-6.004094	1.143509
H	-2.917013	3.687622	0.181436
H	-0.669941	3.624056	0.941621
H	-1.312958	5.252934	-0.651758
H	-0.034899	4.790174	-1.775479
H	-1.709330	4.862415	-2.324452
H	-1.076646	1.153881	-2.050160
H	-1.481896	2.469492	-3.139284
H	0.157088	2.313212	-2.517113
H	-2.721471	0.678826	-0.588568
H	2.083865	1.040693	2.827266
H	0.933557	-0.175374	2.278426
H	1.789742	-1.742134	0.775908
H	3.394874	2.228908	0.715781
H	4.958377	1.563728	-1.069534
H	4.979329	-0.757500	-1.916449
H	4.520022	-3.181327	1.216507
H	1.748147	-4.512334	-1.769960
H	4.052832	-5.197530	2.545864
H	1.298350	-6.545550	-0.439251
H	2.441771	-6.890904	1.730262

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	C13	1.723179
Cl2	C13	1.723941
O3	C14	1.432092
O3	C12	1.331508
O4	C12	1.208022
O5	C21	1.369571
O5	C18	1.365621
C6	C9	1.509525
C6	C7	1.501360
C6	C8	1.515347
C6	C10	1.508252
C7	C8	1.524432
C7	H27	1.083769
C7	C11	1.467056
C8	H28	1.083663
C8	C12	1.476120
C9	H29	1.090581
C9	H30	1.091796
C9	H31	1.091685
C10	H34	1.091481
C10	H32	1.086079
C10	H33	1.091401
C11	C13	1.327288
C11	H35	1.080960
C14	H36	1.089805
C14	C15	1.502588
C14	H37	1.091341
C15	C17	1.392772
C15	C16	1.388081
C16	H38	1.083668
C16	C18	1.390063
C17	H39	1.083160
C17	C19	1.385855
C18	C20	1.386755
C19	C20	1.387494
C19	H40	1.082420
C20	H41	1.082807
C21	C22	1.389287
C21	C23	1.386141
C22	C24	1.386742
C22	H42	1.082929
C23	H43	1.082673
C23	C25	1.388251
C24	H44	1.082236
C24	C26	1.388646
C25	C26	1.387171
C25	H45	1.082144
C26	H46	1.082002

Solvation input


CPCM Dielectric	-0.02356084Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.44779541	Eh
Nuclear Repulsion	2463.87544055	Eh
Electronic Energy	-4422.32323596	Eh
One Electron Energy	-7581.98477511	Eh
Two Electron Energy	3159.66153915	Eh
Potential Energy	-3911.03103606	Eh
Kinetic Energy	1952.58324066	Eh
Virial Ratio	2.00300349
Dispersion correction	-0.022075648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.29130	-32.94330	1.34800
y	0.35056	0.67649	1.02705
z	-4.11544	4.70674	0.59130
μ [Debye]			4.56221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44779541	Eh
Final Single Point Energy	-1958.46987106
CPCM Dielectric	-0.02356084	Eh
Nuclear Repulsion	2463.87544055	Eh
Dispersion correction	-0.022075648	Eh

Report data

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