Permethrin_cis_CONF23_gas

Title:	Permethrin_cis_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411330
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_CONF23_gas
Cl	-3.457126	-1.243593	-1.025554
Cl	-1.506762	-1.093906	-3.143402
O	1.073175	2.374559	1.434131
O	0.568416	2.858860	-0.684986
O	2.197076	-2.364763	-0.119523
C	-2.395804	2.798264	0.170703
C	-2.068381	1.334872	0.073587
C	-1.167672	2.277435	0.871025
C	-3.543750	3.166722	1.082214
C	-2.312264	3.684023	-1.048413
C	-1.604765	0.712450	-1.173384
C	0.216595	2.548515	0.421511
C	-2.129082	-0.382913	-1.707220
C	2.457972	2.402542	1.101412
C	2.868599	1.227157	0.255522
C	2.312299	-0.026173	0.495841
C	3.817463	1.384869	-0.741442
C	2.703341	-1.112544	-0.274089
C	4.213964	0.287424	-1.493965
C	3.661939	-0.959311	-1.271385
C	1.246556	-2.582215	0.842912
C	-0.091780	-2.587773	0.484340
C	1.634439	-2.820552	2.153132
C	-1.052021	-2.840084	1.453449
C	0.666438	-3.067322	3.114224
C	-0.677390	-3.074899	2.768181
H	-2.665233	0.683768	0.701747
H	-1.252293	2.158538	1.944934
H	-3.432780	4.189229	1.447065
H	-4.493117	3.104236	0.548250
H	-3.608339	2.510026	1.950727
H	-3.262659	3.645783	-1.582979
H	-2.140338	4.719767	-0.751890
H	-1.525926	3.410047	-1.743096
H	-0.772480	1.156088	-1.704130
H	2.720560	3.339867	0.605660
H	2.967730	2.378859	2.065624
H	1.569375	-0.145787	1.273708
H	4.234620	2.362628	-0.946030
H	4.951178	0.409645	-2.276431
H	3.955741	-1.814588	-1.865291
H	-0.373994	-2.405574	-0.544396
H	2.685487	-2.814792	2.411927
H	-2.096767	-2.848122	1.174084
H	0.965315	-3.255029	4.137035
H	-1.429613	-3.271174	3.520348

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	1.723119
Cl2	C13	1.719131
O3	C12	1.337681
O3	C14	1.424482
O4	C12	1.201843
O5	C21	1.370056
O5	C18	1.359503
C6	C7	1.502715
C6	C10	1.509235
C6	C8	1.506659
C6	C9	1.511421
C7	C8	1.528270
C7	H27	1.083861
C7	C11	1.468770
C8	H28	1.083779
C8	C12	1.480453
C9	H30	1.091018
C9	H29	1.091307
C9	H31	1.090750
C10	H33	1.090986
C10	H34	1.084424
C10	H32	1.091088
C11	H35	1.082222
C11	C13	1.326540
C14	H36	1.092383
C14	H37	1.090926
C14	C15	1.505216
C15	C17	1.385335
C15	C16	1.392142
C16	C18	1.387771
C16	H38	1.082276
C17	C19	1.388485
C17	H39	1.082538
C18	C20	1.391758
C19	H40	1.081978
C19	C20	1.381529
C20	H41	1.081916
C21	C22	1.385550
C21	C23	1.387060
C22	H42	1.082192
C22	C24	1.387406
C23	H43	1.082456
C23	C25	1.386225
C24	C26	1.387086
C24	H44	1.081482
C25	H45	1.081991
C25	C26	1.387688
C26	H46	1.081720

Total SCF energy

	Value	Units
Total Energy	-1958.42437893	Eh
Nuclear Repulsion	2686.21877216	Eh
Electronic Energy	-4644.64315109	Eh
One Electron Energy	-8025.79799441	Eh
Two Electron Energy	3381.15484332	Eh
Potential Energy	-3911.04633455	Eh
Kinetic Energy	1952.62195562	Eh
Virial Ratio	2.00297161
Dispersion correction	-0.026910097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.41330	-4.60260	-0.18930
y	19.23349	-18.59431	0.63918
z	16.82488	-15.70496	1.11992
μ [Debye]			3.31275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42437893	Eh
Final Single Point Energy	-1958.45128903
Nuclear Repulsion	2686.21877216	Eh
Dispersion correction	-0.026910097	Eh

Report data

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