Permethrin_trans_CONF138_gas

Title:	Permethrin_trans_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461147
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_CONF138_gas
Cl	2.664491	-5.238872	-2.604071
Cl	5.323067	-4.329249	-1.946126
O	0.170300	0.518142	-1.044189
O	-0.783589	-1.411869	-1.658911
O	-2.808419	3.130926	2.578735
C	1.126945	-2.571061	0.534189
C	1.702065	-2.824309	-0.830732
C	1.276810	-1.424270	-0.444396
C	2.042371	-2.544287	1.735261
C	-0.231160	-3.151278	0.846121
C	3.130058	-3.102903	-1.033367
C	0.107420	-0.812930	-1.117112
C	3.629072	-4.093749	-1.762196
C	-0.942123	1.259763	-1.552365
C	-2.043200	1.348464	-0.534204
C	-1.911282	2.228973	0.533553
C	-3.172146	0.543113	-0.627015
C	-2.910201	2.311545	1.493338
C	-4.161066	0.626886	0.341164
C	-4.040085	1.511368	1.400323
C	-2.322394	4.397496	2.432723
C	-1.518577	4.890477	3.450775
C	-2.649441	5.198253	1.344493
C	-1.041310	6.189829	3.378353
C	-2.156494	6.492163	1.280830
C	-1.350903	6.994677	2.292205
H	1.027372	-3.323809	-1.516760
H	2.069990	-0.723487	-0.208138
H	2.993497	-2.050211	1.540443
H	1.564891	-2.013673	2.560191
H	2.260387	-3.558756	2.072786
H	-0.753343	-2.536808	1.581802
H	-0.868308	-3.237511	-0.029629
H	-0.110487	-4.148625	1.272169
H	3.850174	-2.450644	-0.554563
H	-0.538432	2.248347	-1.770129
H	-1.303196	0.825481	-2.485613
H	-1.027894	2.851766	0.614893
H	-3.268977	-0.155324	-1.446918
H	-5.040169	0.000580	0.268486
H	-4.810915	1.585731	2.156065
H	-1.277056	4.256040	4.293359
H	-3.285853	4.819457	0.555085
H	-0.416291	6.570722	4.175217
H	-2.412640	7.113843	0.432983
H	-0.971110	8.005649	2.235632

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	1.717695
Cl2	C13	1.720148
O3	C12	1.334550
O3	C14	1.430290
O4	C12	1.202569
O5	C21	1.364456
O5	C18	1.363756
C6	C7	1.502633
C6	C9	1.510396
C6	C10	1.509438
C6	C8	1.514998
C7	C11	1.468959
C7	H27	1.084133
C7	C8	1.513343
C8	H28	1.084458
C8	C12	1.481133
C9	H31	1.091147
C9	H30	1.090893
C9	H29	1.089360
C10	H33	1.086431
C10	H32	1.091547
C10	H34	1.091229
C11	C13	1.327397
C11	H35	1.083172
C14	C15	1.502295
C14	H37	1.090837
C14	H36	1.089810
C15	C17	1.389864
C15	C16	1.390253
C16	H38	1.083910
C16	C18	1.387748
C17	H39	1.081403
C17	C19	1.386489
C18	C20	1.387650
C19	H40	1.081833
C19	C20	1.385194
C20	H41	1.082060
C21	C22	1.387653
C21	C23	1.390114
C22	C24	1.386126
C22	H42	1.082031
C23	H43	1.082438
C23	C25	1.386093
C24	C26	1.386847
C24	H44	1.081998
C25	C26	1.387219
C25	H45	1.082100
C26	H46	1.081438

Total SCF energy

	Value	Units
Total Energy	-1958.42668342	Eh
Nuclear Repulsion	2415.13001443	Eh
Electronic Energy	-4373.55669785	Eh
One Electron Energy	-7483.36667274	Eh
Two Electron Energy	3109.80997489	Eh
Potential Energy	-3911.04650003	Eh
Kinetic Energy	1952.61981660	Eh
Virial Ratio	2.00297389
Dispersion correction	-0.021636664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.60042	22.52174	-0.07868
y	26.38703	-25.42343	0.96360
z	20.44029	-19.88375	0.55654
μ [Debye]			2.83550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42668342	Eh
Final Single Point Energy	-1958.44832009
Nuclear Repulsion	2415.13001443	Eh
Dispersion correction	-0.021636664	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License