Permethrin_cis_CONF7_octanol

Title:	Permethrin_cis_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418062
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_CONF7_octanol
Cl	-3.957870	-1.057558	0.180967
Cl	-2.577416	-1.616401	-2.291588
O	1.423943	2.665460	0.543270
O	0.262588	2.504074	-1.362114
O	2.587706	-2.231737	-0.236564
C	-2.268249	2.710351	0.419134
C	-1.900776	1.258116	0.512636
C	-0.845794	2.333904	0.762782
C	-3.070008	3.280075	1.565131
C	-2.634516	3.313149	-0.914197
C	-1.854079	0.390895	-0.676192
C	0.296626	2.513398	-0.155109
C	-2.682446	-0.622861	-0.888766
C	2.673461	2.704932	-0.143872
C	3.344829	1.356410	-0.146489
C	2.611571	0.176527	-0.188172
C	4.735320	1.296382	-0.126924
C	3.267618	-1.047985	-0.182839
C	5.379137	0.068520	-0.154595
C	4.653055	-1.112634	-0.170739
C	1.385391	-2.363236	0.406392
C	1.180498	-1.873608	1.691762
C	0.382861	-3.060240	-0.253407
C	-0.046059	-2.077772	2.306524
C	-0.833574	-3.271306	0.381160
C	-1.057142	-2.775280	1.657763
H	-2.215706	0.758693	1.422792
H	-0.578364	2.445921	1.806780
H	-4.135577	3.096463	1.415575
H	-2.787937	2.839676	2.522440
H	-2.925313	4.359759	1.639659
H	-2.366714	4.370889	-0.945500
H	-2.169859	2.826885	-1.767058
H	-3.715651	3.245489	-1.049958
H	-1.111882	0.574016	-1.442163
H	2.549502	3.079498	-1.161740
H	3.288323	3.424954	0.395973
H	1.530095	0.187719	-0.219644
H	5.316519	2.209597	-0.084720
H	6.460555	0.027627	-0.138680
H	5.153889	-2.072476	-0.169788
H	1.964720	-1.340558	2.215145
H	0.554905	-3.436747	-1.254285
H	-0.205894	-1.693203	3.305880
H	-1.613200	-3.816205	-0.135051
H	-2.010286	-2.931858	2.144617

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	1.720464
Cl2	C13	1.722226
O3	C14	1.426540
O3	C12	1.334803
O4	C12	1.207521
O5	C18	1.366176
O5	C21	1.369761
C6	C7	1.500922
C6	C8	1.511021
C6	C10	1.508406
C6	C9	1.510203
C7	C8	1.527377
C7	H27	1.084891
C7	C11	1.472265
C8	H28	1.083512
C8	C12	1.476437
C9	H31	1.091883
C9	H29	1.091567
C9	H30	1.090851
C10	H32	1.091564
C10	H34	1.091724
C10	H33	1.086154
C11	H35	1.082174
C11	C13	1.326303
C14	H37	1.089917
C14	H36	1.091660
C14	C15	1.506404
C15	C16	1.389794
C15	C17	1.391924
C16	H38	1.081992
C16	C18	1.389192
C17	H39	1.083298
C17	C19	1.386691
C18	C20	1.386997
C19	H40	1.082308
C19	C20	1.386571
C20	H41	1.082651
C21	C22	1.390645
C21	C23	1.387882
C22	C24	1.387104
C22	H42	1.083086
C23	H43	1.083104
C23	C25	1.388142
C24	C26	1.389135
C24	H44	1.082660
C25	C26	1.387710
C25	H45	1.082222
C26	H46	1.081678

Solvation input


CPCM Dielectric	-0.02275129Eh
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	-1958.44592628	Eh
Nuclear Repulsion	2685.74562761	Eh
Electronic Energy	-4644.19155389	Eh
One Electron Energy	-8025.44571292	Eh
Two Electron Energy	3381.25415903	Eh
Potential Energy	-3910.99224217	Eh
Kinetic Energy	1952.54631588	Eh
Virial Ratio	2.00302150
Dispersion correction	-0.028166392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.15064	-9.84088	0.30976
y	20.29892	-19.03222	1.26670
z	11.39605	-9.92192	1.47413
μ [Debye]			5.00258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44592628	Eh
Final Single Point Energy	-1958.47409268
CPCM Dielectric	-0.02275129	Eh
Nuclear Repulsion	2685.74562761	Eh
Dispersion correction	-0.028166392	Eh

Report data

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