Permethrin_trans_CONF467_gas

Title:	Permethrin_trans_CONF467_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417957
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF467_gas
Cl	3.167873	-4.806268	-3.171777
Cl	5.266013	-2.825849	-3.118086
O	-0.984870	-0.889218	-0.266855
O	-1.067601	-3.040650	-0.866261
O	-2.023947	3.118230	2.434720
C	1.690484	-3.108204	0.640243
C	1.896253	-3.117521	-0.846977
C	1.016709	-2.057257	-0.218796
C	2.795077	-2.615788	1.545510
C	0.895802	-4.239199	1.246787
C	3.168362	-2.723925	-1.465330
C	-0.439066	-2.085997	-0.494020
C	3.777330	-3.371159	-2.451394
C	-2.389569	-0.772277	-0.456545
C	-2.831890	0.599416	-0.037755
C	-2.196291	1.286403	0.988023
C	-3.937850	1.168997	-0.657992
C	-2.672610	2.524988	1.393929
C	-4.412473	2.401192	-0.238030
C	-3.789779	3.088875	0.790370
C	-1.920293	4.478143	2.490222
C	-1.543308	5.233080	1.385647
C	-2.150571	5.088528	3.713831
C	-1.406665	6.605729	1.515986
C	-1.999544	6.461740	3.832534
C	-1.634357	7.227089	2.735443
H	1.347511	-3.892785	-1.369261
H	1.435837	-1.060412	-0.134764
H	2.386740	-2.328761	2.515494
H	3.531785	-3.402720	1.714177
H	3.322786	-1.749320	1.148663
H	0.140565	-4.638271	0.575270
H	1.569879	-5.054704	1.512622
H	0.396354	-3.913657	2.160971
H	3.660842	-1.830612	-1.101406
H	-2.646341	-0.953748	-1.503525
H	-2.908933	-1.532243	0.134841
H	-1.326839	0.873827	1.482018
H	-4.431892	0.649790	-1.469946
H	-5.279514	2.835446	-0.717597
H	-4.170426	4.048488	1.114425
H	-1.354553	4.754331	0.433454
H	-2.440470	4.485290	4.564080
H	-1.112433	7.192235	0.655585
H	-2.179086	6.934785	4.788740
H	-1.523049	8.298496	2.830224

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	1.717535
Cl2	C13	1.719889
O3	C12	1.334836
O3	C14	1.422265
O4	C12	1.202074
O5	C21	1.364986
O5	C18	1.362331
C6	C10	1.509492
C6	C7	1.501416
C6	C9	1.510665
C6	C8	1.515391
C7	H27	1.083943
C7	C8	1.514057
C7	C11	1.468176
C8	H28	1.084633
C8	C12	1.481842
C9	H31	1.089372
C9	H29	1.090868
C9	H30	1.091077
C10	H32	1.086543
C10	H33	1.090915
C10	H34	1.091402
C11	H35	1.083044
C11	C13	1.327432
C14	H36	1.093175
C14	C15	1.500858
C14	H37	1.094086
C15	C16	1.388581
C15	C17	1.390059
C16	H38	1.081756
C16	C18	1.387708
C17	C19	1.385619
C17	H39	1.083016
C18	C20	1.389359
C19	C20	1.385013
C19	H40	1.081814
C20	H41	1.082017
C21	C22	1.390012
C21	C23	1.386657
C22	C24	1.385577
C22	H42	1.082359
C23	C25	1.386582
C23	H43	1.082063
C24	C26	1.387446
C24	H44	1.082059
C25	C26	1.386625
C25	H45	1.081821
C26	H46	1.081335

Total SCF energy

	Value	Units
Total Energy	-1958.42696438	Eh
Nuclear Repulsion	2363.48223263	Eh
Electronic Energy	-4321.90919701	Eh
One Electron Energy	-7379.86436353	Eh
Two Electron Energy	3057.95516653	Eh
Potential Energy	-3911.04062524	Eh
Kinetic Energy	1952.61366087	Eh
Virial Ratio	2.00297719
Dispersion correction	-0.020440565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.44763	22.13605	-0.31158
y	19.70339	-18.67815	1.02525
z	26.50025	-25.79461	0.70565
μ [Debye]			3.26119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42696438	Eh
Final Single Point Energy	-1958.44740494
Nuclear Repulsion	2363.48223263	Eh
Dispersion correction	-0.020440565	Eh

Report data

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