Permethrin_cis_CONF44_gas

Title:	Permethrin_cis_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418119
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_CONF44_gas
Cl	-1.611813	-0.373295	0.960842
Cl	-2.012076	-0.891614	-1.853595
O	0.930487	2.894631	0.966889
O	0.046377	2.913143	-1.084266
O	1.856451	-2.182951	1.443608
C	-2.553142	3.926807	0.207641
C	-2.582498	2.447812	0.395845
C	-1.353837	3.246310	0.829030
C	-3.387730	4.739892	1.171153
C	-2.501545	4.535216	-1.172671
C	-2.491297	1.496269	-0.729929
C	-0.084454	3.012404	0.105962
C	-2.099178	0.240843	-0.567699
C	2.195021	2.525732	0.414543
C	2.218816	1.094495	-0.043506
C	2.004328	0.076171	0.875315
C	2.441856	0.779372	-1.377442
C	2.028771	-1.249791	0.467391
C	2.474548	-0.546577	-1.775208
C	2.274077	-1.569872	-0.862383
C	1.414552	-3.438726	1.139538
C	2.120532	-4.509165	1.667572
C	0.267912	-3.652744	0.383992
C	1.673462	-5.802539	1.442973
C	-0.161869	-4.950814	0.159309
C	0.534961	-6.029715	0.685320
H	-3.170200	2.083855	1.233816
H	-1.237057	3.369379	1.899247
H	-4.411856	4.833838	0.806114
H	-3.430922	4.286371	2.162247
H	-2.980171	5.745571	1.284538
H	-3.516589	4.642597	-1.559789
H	-2.062042	5.532641	-1.127347
H	-1.921495	3.959390	-1.886570
H	-2.756530	1.817102	-1.728592
H	2.469391	3.196382	-0.402353
H	2.901182	2.681542	1.230340
H	1.816168	0.302344	1.917938
H	2.574389	1.570079	-2.103542
H	2.652539	-0.793571	-2.813293
H	2.308959	-2.600713	-1.188156
H	3.009883	-4.322985	2.254988
H	-0.286247	-2.816812	-0.022072
H	2.224259	-6.635848	1.858804
H	-1.056109	-5.116503	-0.426760
H	0.190087	-7.039417	0.508735

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	1.717885
Cl2	C13	1.715685
O3	C14	1.428362
O3	C12	1.336103
O4	C12	1.201504
O5	C21	1.365542
O5	C18	1.361426
C6	C10	1.509333
C6	C8	1.512459
C6	C9	1.511952
C6	C7	1.491210
C7	H27	1.086303
C7	C11	1.476861
C7	C8	1.528024
C8	C12	1.479484
C8	H28	1.083581
C9	H29	1.091290
C9	H31	1.091032
C9	H30	1.090786
C10	H33	1.090905
C10	H34	1.085212
C10	H32	1.091653
C11	C13	1.325206
C11	H35	1.081947
C14	H37	1.090167
C14	H36	1.091957
C14	C15	1.502935
C15	C17	1.388681
C15	C16	1.388244
C16	H38	1.083338
C16	C18	1.387507
C17	H39	1.081667
C17	C19	1.384712
C18	C20	1.389578
C19	H40	1.081807
C19	C20	1.385847
C20	H41	1.081655
C21	C22	1.386747
C21	C23	1.389761
C22	H42	1.081973
C22	C24	1.386771
C23	H43	1.082018
C23	C25	1.385706
C24	H44	1.081987
C24	C26	1.386301
C25	H45	1.081940
C25	C26	1.387907
C26	H46	1.081489

Total SCF energy

	Value	Units
Total Energy	-1958.42205272	Eh
Nuclear Repulsion	2679.11637563	Eh
Electronic Energy	-4637.53842835	Eh
One Electron Energy	-8012.19544150	Eh
Two Electron Energy	3374.65701315	Eh
Potential Energy	-3911.06437124	Eh
Kinetic Energy	1952.64231852	Eh
Virial Ratio	2.00295996
Dispersion correction	-0.027273179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14625	-0.49923	-0.35298
y	16.18181	-15.63243	0.54939
z	1.65882	-1.47264	0.18618
μ [Debye]			1.72595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42205272	Eh
Final Single Point Energy	-1958.4493259
Nuclear Repulsion	2679.11637563	Eh
Dispersion correction	-0.027273179	Eh

Report data

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