Permethrin_cis_CONF29_gas

Title:	Permethrin_cis_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461043
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF29_gas
Cl	-1.133137	-0.337954	1.724882
Cl	-2.886059	-1.619014	-0.188014
O	1.008448	2.710225	-0.201173
O	-0.599225	1.705904	-1.402176
O	2.348133	-2.303912	0.921124
C	-2.500394	3.592356	0.194727
C	-2.466094	2.278957	0.897869
C	-1.159411	2.975696	0.546252
C	-2.885494	4.800076	1.017008
C	-2.963477	3.678552	-1.238291
C	-2.877990	1.023822	0.236410
C	-0.259987	2.385815	-0.469393
C	-2.378931	-0.161031	0.554311
C	2.043650	2.202461	-1.045144
C	2.805655	1.108642	-0.352520
C	2.189172	-0.111361	-0.086958
C	4.122368	1.316010	0.035538
C	2.896325	-1.110291	0.568087
C	4.823243	0.308600	0.683056
C	4.217495	-0.904795	0.950453
C	1.401386	-2.912717	0.149486
C	0.368492	-3.557059	0.814649
C	1.485727	-2.961382	-1.236236
C	-0.579225	-4.260256	0.089719
C	0.521512	-3.656845	-1.949511
C	-0.511672	-4.310091	-1.294329
H	-2.682035	2.304001	1.962901
H	-0.638553	3.434603	1.378043
H	-2.445823	5.709260	0.604059
H	-3.969399	4.927923	1.025918
H	-2.555168	4.712731	2.052801
H	-4.049793	3.784125	-1.267186
H	-2.537665	4.559878	-1.720612
H	-2.690878	2.814224	-1.837241
H	-3.638988	1.056576	-0.533072
H	1.626969	1.853471	-1.990555
H	2.703019	3.046008	-1.253108
H	1.163109	-0.278123	-0.391314
H	4.602426	2.265685	-0.164813
H	5.849784	0.470563	0.983988
H	4.753455	-1.695887	1.458031
H	0.315836	-3.505371	1.893973
H	2.296441	-2.467801	-1.756517
H	-1.382386	-4.761372	0.613480
H	0.586252	-3.691110	-3.029035
H	-1.258383	-4.851955	-1.858649

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	1.718587
Cl2	C13	1.712875
O3	C12	1.336455
O3	C14	1.428900
O4	C12	1.203098
O5	C18	1.360103
O5	C21	1.364697
C6	C8	1.517259
C6	C10	1.508448
C6	C9	1.510972
C6	C7	1.490168
C7	H27	1.086992
C7	C11	1.477346
C7	C8	1.522005
C8	C12	1.479344
C8	H28	1.083404
C9	H31	1.090693
C9	H30	1.091455
C9	H29	1.091079
C10	H34	1.086331
C10	H32	1.091816
C10	H33	1.091185
C11	C13	1.324386
C11	H35	1.082725
C14	H37	1.090682
C14	C15	1.502271
C14	H36	1.090513
C15	C17	1.388281
C15	C16	1.392473
C16	H38	1.083165
C16	C18	1.388168
C17	H39	1.082811
C17	C19	1.387581
C18	C20	1.390655
C19	H40	1.081933
C19	C20	1.382302
C20	H41	1.081996
C21	C23	1.389139
C21	C22	1.387259
C22	H42	1.081843
C22	C24	1.384983
C23	H43	1.082392
C23	C25	1.386413
C24	H44	1.081901
C24	C26	1.386591
C25	H45	1.082006
C25	C26	1.386890
C26	H46	1.081504

Total SCF energy

	Value	Units
Total Energy	-1958.42100463	Eh
Nuclear Repulsion	2698.72897285	Eh
Electronic Energy	-4657.14997748	Eh
One Electron Energy	-8051.52337548	Eh
Two Electron Energy	3394.37339800	Eh
Potential Energy	-3911.05049752	Eh
Kinetic Energy	1952.62949289	Eh
Virial Ratio	2.00296601
Dispersion correction	-0.027349405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.84170	-1.99412	-0.15242
y	20.92302	-19.83857	1.08445
z	-6.83878	6.85426	0.01549
μ [Debye]			2.78384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42100463	Eh
Final Single Point Energy	-1958.44835404
Nuclear Repulsion	2698.72897285	Eh
Dispersion correction	-0.027349405	Eh

Report data

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