Permethrin_cis_CONF112_octanol

Title:	Permethrin_cis_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418084
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_CONF112_octanol
Cl	-0.475896	1.187120	2.406638
Cl	-1.592844	-1.272618	1.376377
O	-0.180296	1.995966	-1.171680
O	0.860516	3.760470	-0.285793
O	1.483545	-2.729943	0.793722
C	-2.806286	3.425877	-0.619082
C	-2.526143	2.619712	0.602531
C	-1.455040	3.556532	0.061795
C	-3.706641	4.627813	-0.456447
C	-2.968343	2.753299	-1.960264
C	-2.420197	1.145566	0.566044
C	-0.149835	3.121252	-0.474963
C	-1.600914	0.447362	1.339110
C	1.052390	1.470066	-1.689011
C	1.745684	0.628555	-0.657849
C	1.299919	-0.670619	-0.442933
C	2.793194	1.134341	0.106605
C	1.906750	-1.458435	0.525382
C	3.381450	0.343375	1.081931
C	2.946578	-0.956883	1.294240
C	1.192695	-3.586567	-0.229673
C	0.151358	-4.482169	-0.025791
C	1.931942	-3.619569	-1.407374
C	-0.152763	-5.413425	-1.008146
C	1.608776	-4.549452	-2.385167
C	0.567361	-5.447996	-2.194459
H	-2.968146	2.991193	1.524429
H	-1.335060	4.462709	0.643720
H	-4.754622	4.338706	-0.563085
H	-3.590131	5.096741	0.522130
H	-3.489901	5.382906	-1.214979
H	-4.024188	2.525134	-2.120820
H	-2.653473	3.419652	-2.765446
H	-2.417412	1.822966	-2.066418
H	-3.093866	0.593942	-0.080737
H	0.752557	0.864246	-2.542606
H	1.693700	2.272709	-2.053350
H	0.482654	-1.062854	-1.036990
H	3.150889	2.142118	-0.058626
H	4.195668	0.735743	1.677400
H	3.409988	-1.579061	2.049584
H	-0.410071	-4.456234	0.899806
H	2.755879	-2.935301	-1.566844
H	-0.964620	-6.110442	-0.844102
H	2.184867	-4.572466	-3.301455
H	0.321934	-6.170344	-2.961742

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	1.718291
Cl2	C13	1.720403
O3	C12	1.323862
O3	C14	1.436564
O4	C12	1.210452
O5	C18	1.366690
O5	C21	1.365919
C6	C7	1.490208
C6	C10	1.509103
C6	C8	1.518726
C6	C9	1.510543
C7	H27	1.087778
C7	C8	1.522264
C7	C11	1.478399
C8	C12	1.476868
C8	H28	1.083600
C9	H30	1.091367
C9	H31	1.092022
C9	H29	1.092346
C10	H33	1.091553
C10	H32	1.092083
C10	H34	1.086422
C11	H35	1.084640
C11	C13	1.325271
C14	H36	1.088826
C14	H37	1.090072
C14	C15	1.500697
C15	C16	1.390233
C15	C17	1.391936
C16	H38	1.083824
C16	C18	1.387996
C17	C19	1.386699
C17	H39	1.082064
C18	C20	1.387061
C19	C20	1.387393
C19	H40	1.082352
C20	H41	1.082774
C21	C22	1.388544
C21	C23	1.390883
C22	H42	1.082869
C22	C24	1.387353
C23	C25	1.387515
C23	H43	1.082832
C24	H44	1.082522
C24	C26	1.388205
C25	H45	1.082587
C25	C26	1.388631
C26	H46	1.082009

Solvation input


CPCM Dielectric	-0.02609983Eh
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	-1958.44228602	Eh
Nuclear Repulsion	2705.86401234	Eh
Electronic Energy	-4664.30629836	Eh
One Electron Energy	-8066.34462639	Eh
Two Electron Energy	3402.03832803	Eh
Potential Energy	-3911.02221324	Eh
Kinetic Energy	1952.57992722	Eh
Virial Ratio	2.00300237
Dispersion correction	-0.028401319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.61932	5.26741	-1.35191
y	9.47301	-9.56486	-0.09185
z	-20.45088	19.13315	-1.31773
μ [Debye]			4.80427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44228602	Eh
Final Single Point Energy	-1958.47068734
CPCM Dielectric	-0.02609983	Eh
Nuclear Repulsion	2705.86401234	Eh
Dispersion correction	-0.028401319	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License