Permethrin_cis_CONF141_gas

Title:	Permethrin_cis_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411371
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_CONF141_gas
Cl	-2.476533	1.196636	2.453919
Cl	-2.861440	-0.823045	0.431699
O	1.175735	3.118283	0.040398
O	0.052101	2.276990	-1.697063
O	2.111366	-2.570877	-1.176380
C	-2.240796	4.213829	-1.004882
C	-2.324617	3.196443	0.090093
C	-0.989437	3.875510	-0.239123
C	-2.832115	5.569262	-0.686361
C	-2.430474	3.830046	-2.452857
C	-2.514727	1.760403	-0.173695
C	0.100177	3.013162	-0.750444
C	-2.608852	0.837763	0.774717
C	2.208667	2.161683	-0.173274
C	1.767234	0.767400	0.180741
C	2.144205	-0.296779	-0.623134
C	0.996333	0.532061	1.314386
C	1.750863	-1.588292	-0.303274
C	0.594124	-0.758443	1.616007
C	0.964353	-1.827393	0.815180
C	2.402284	-3.823480	-0.723719
C	1.940163	-4.894429	-1.475475
C	3.180260	-4.041861	0.407426
C	2.263401	-6.187973	-1.095649
C	3.486511	-5.340522	0.781501
C	3.031806	-6.418705	0.035579
H	-2.757374	3.539292	1.023673
H	-0.663613	4.603932	0.494606
H	-2.362899	6.348140	-1.289380
H	-3.901937	5.579982	-0.900706
H	-2.702528	5.840081	0.362522
H	-3.496150	3.812918	-2.687779
H	-1.964320	4.575746	-3.098307
H	-2.003132	2.869527	-2.719492
H	-2.583300	1.414385	-1.195969
H	2.568362	2.200081	-1.203995
H	3.020481	2.488319	0.477970
H	2.724500	-0.130507	-1.522573
H	0.687122	1.351032	1.950572
H	-0.030582	-0.936298	2.480983
H	0.630915	-2.828548	1.053888
H	1.337575	-4.707294	-2.354678
H	3.547507	-3.206573	0.989543
H	1.903760	-7.020400	-1.686381
H	4.092918	-5.507837	1.661904
H	3.277116	-7.429470	0.332120

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	1.722213
Cl2	C13	1.714569
O3	C14	1.423969
O3	C12	1.339144
O4	C12	1.200145
O5	C18	1.362993
O5	C21	1.363286
C6	C7	1.497021
C6	C10	1.509933
C6	C8	1.505572
C6	C9	1.512717
C7	C8	1.533695
C7	H27	1.084618
C7	C11	1.472392
C8	H28	1.084029
C8	C12	1.480659
C9	H30	1.091136
C9	H31	1.091005
C9	H29	1.091076
C10	H32	1.091397
C10	H33	1.090859
C10	H34	1.084579
C11	H35	1.081423
C11	C13	1.326503
C14	H36	1.092356
C14	C15	1.504731
C14	H37	1.090803
C15	C17	1.390979
C15	C16	1.385929
C16	C18	1.387456
C16	H38	1.083226
C17	H39	1.082154
C17	C19	1.384972
C18	C20	1.388059
C19	H40	1.081699
C19	C20	1.386019
C20	H41	1.081884
C21	C22	1.387669
C21	C23	1.390117
C22	C24	1.386365
C22	H42	1.082187
C23	C25	1.385728
C23	H43	1.082329
C24	C26	1.386853
C24	H44	1.082239
C25	C26	1.387672
C25	H45	1.082050
C26	H46	1.081554

Total SCF energy

	Value	Units
Total Energy	-1958.42151694	Eh
Nuclear Repulsion	2595.69995321	Eh
Electronic Energy	-4554.12147015	Eh
One Electron Energy	-7845.12082846	Eh
Two Electron Energy	3290.99935830	Eh
Potential Energy	-3911.05048323	Eh
Kinetic Energy	1952.62896629	Eh
Virial Ratio	2.00296654
Dispersion correction	-0.025953761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.60890	-8.59205	0.01685
y	11.34289	-10.63969	0.70320
z	-11.46043	11.78770	0.32727
μ [Debye]			1.97195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42151694	Eh
Final Single Point Energy	-1958.4474707
Nuclear Repulsion	2595.69995321	Eh
Dispersion correction	-0.025953761	Eh

Report data

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