Permethrin_trans_CONF61_gas

Title:	Permethrin_trans_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461248
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF61_gas
Cl	1.801934	-3.918281	-1.941893
Cl	4.671708	-3.737039	-2.203826
O	-1.203446	-0.940221	-1.160908
O	-0.815817	-1.962082	0.798445
O	-2.984517	2.818158	1.891168
C	1.861668	-0.349198	0.585661
C	2.084214	-1.792531	0.277734
C	0.998514	-1.046223	-0.455523
C	2.834274	0.668908	0.039673
C	1.292506	0.034900	1.929552
C	3.283666	-2.261519	-0.450613
C	-0.413878	-1.384707	-0.177128
C	3.255418	-3.181643	-1.405260
C	-2.612153	-1.108687	-1.036550
C	-3.279055	0.174051	-0.621040
C	-2.792958	0.911245	0.452109
C	-4.410289	0.617919	-1.295500
C	-3.425675	2.087125	0.825838
C	-5.052587	1.780378	-0.895926
C	-4.559424	2.528964	0.159781
C	-1.660795	3.131033	1.985326
C	-0.890299	3.453876	0.873565
C	-1.106937	3.170675	3.257857
C	0.434493	3.823883	1.049188
C	0.217538	3.547343	3.417743
C	0.995993	3.873127	2.316848
H	1.712957	-2.487458	1.027233
H	1.203617	-0.766739	-1.482417
H	3.210254	0.405549	-0.949529
H	2.354159	1.645534	-0.034625
H	3.693053	0.775473	0.705778
H	0.657135	-0.736098	2.357099
H	2.107426	0.219130	2.631483
H	0.713283	0.957035	1.857883
H	4.251797	-1.862272	-0.170956
H	-2.969863	-1.415060	-2.020180
H	-2.841386	-1.908268	-0.329637
H	-1.933477	0.570917	1.016007
H	-4.792426	0.054987	-2.138087
H	-5.934466	2.117830	-1.423864
H	-5.042375	3.445676	0.470754
H	-1.318895	3.426609	-0.119841
H	-1.718193	2.913190	4.112736
H	1.028175	4.085335	0.182734
H	0.643285	3.578610	4.411922
H	2.029547	4.164502	2.445086

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	1.715583
Cl2	C13	1.718153
O3	C14	1.424184
O3	C12	1.337463
O4	C12	1.202772
O5	C21	1.363450
O5	C18	1.365268
C6	C10	1.509145
C6	C7	1.492500
C6	C8	1.521494
C6	C9	1.510167
C7	C11	1.479569
C7	H27	1.087430
C7	C8	1.507775
C8	H28	1.083831
C8	C12	1.478826
C9	H31	1.092041
C9	H29	1.090523
C9	H30	1.090793
C10	H34	1.091315
C10	H33	1.091211
C10	H32	1.086706
C11	H35	1.083921
C11	C13	1.326189
C14	C15	1.504268
C14	H36	1.090573
C14	H37	1.091606
C15	C16	1.389746
C15	C17	1.389822
C16	H38	1.082826
C16	C18	1.386614
C17	C19	1.386909
C17	H39	1.082993
C18	C20	1.387170
C19	C20	1.384958
C19	H40	1.081805
C20	H41	1.081807
C21	C22	1.390649
C21	C23	1.388404
C22	C24	1.386659
C22	H42	1.082263
C23	C25	1.386245
C23	H43	1.082012
C24	H44	1.082385
C24	C26	1.387324
C25	C26	1.387118
C25	H45	1.081957
C26	H46	1.081470

Total SCF energy

	Value	Units
Total Energy	-1958.42453262	Eh
Nuclear Repulsion	2578.12495606	Eh
Electronic Energy	-4536.54948868	Eh
One Electron Energy	-7809.31715583	Eh
Two Electron Energy	3272.76766715	Eh
Potential Energy	-3911.03868393	Eh
Kinetic Energy	1952.61415131	Eh
Virial Ratio	2.00297569
Dispersion correction	-0.026484588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.15607	11.32241	0.16635
y	29.46964	-28.61763	0.85201
z	16.52638	-16.72990	-0.20352
μ [Debye]			2.26634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42453262	Eh
Final Single Point Energy	-1958.45101721
Nuclear Repulsion	2578.12495606	Eh
Dispersion correction	-0.026484588	Eh

Report data

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