Permethrin_cis_CONF1_gas

Title:	Permethrin_cis_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460969
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_CONF1_gas
Cl	-3.885042	-0.922384	1.368126
Cl	-3.493911	-1.704525	-1.377038
O	1.406085	2.644824	0.033019
O	0.058910	1.816263	-1.554719
O	3.058256	-2.326681	-0.016461
C	-2.171545	2.983417	0.337667
C	-2.060703	1.518897	0.650027
C	-0.808500	2.384819	0.609553
C	-2.721971	3.868446	1.430399
C	-2.564034	3.441865	-1.044783
C	-2.358675	0.489883	-0.355158
C	0.226618	2.236885	-0.438379
C	-3.138848	-0.561698	-0.143852
C	2.572250	2.493502	-0.782636
C	3.373377	1.310026	-0.321035
C	2.832694	0.032546	-0.418432
C	4.640369	1.480287	0.220080
C	3.545898	-1.058297	0.055761
C	5.363366	0.378536	0.655042
C	4.818445	-0.891531	0.588207
C	1.726793	-2.547831	0.207966
C	1.076264	-3.441287	-0.628673
C	1.049144	-1.945550	1.261561
C	-0.260114	-3.737038	-0.405207
C	-0.289179	-2.241790	1.465196
C	-0.948894	-3.138668	0.638205
H	-2.346482	1.247646	1.659661
H	-0.394677	2.616267	1.583779
H	-2.353960	4.890291	1.325272
H	-3.811654	3.899159	1.384223
H	-2.443210	3.515608	2.423982
H	-2.233181	4.468779	-1.207387
H	-2.152361	2.836058	-1.846118
H	-3.650775	3.426735	-1.139317
H	-1.935225	0.586436	-1.344550
H	2.294608	2.399843	-1.833089
H	3.144970	3.413095	-0.661061
H	1.858133	-0.114762	-0.867696
H	5.064712	2.472892	0.304619
H	6.352854	0.512697	1.071236
H	5.366108	-1.753753	0.944661
H	1.618814	-3.899023	-1.445306
H	1.559071	-1.251160	1.916883
H	-0.766843	-4.433262	-1.059995
H	-0.821110	-1.767947	2.279683
H	-1.992747	-3.364960	0.804368

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	1.724232
Cl2	C13	1.718392
O3	C12	1.334081
O3	C14	1.431130
O4	C12	1.204684
O5	C18	1.360812
O5	C21	1.368236
C6	C7	1.501557
C6	C8	1.513319
C6	C10	1.508440
C6	C9	1.510069
C7	C8	1.522981
C7	H27	1.083793
C7	C11	1.469032
C8	H28	1.083482
C8	C12	1.480377
C9	H31	1.090601
C9	H30	1.091093
C9	H29	1.091170
C10	H32	1.091080
C10	H34	1.090950
C10	H33	1.085640
C11	H35	1.080523
C11	C13	1.326327
C14	C15	1.501831
C14	H36	1.090554
C14	H37	1.090156
C15	C17	1.388187
C15	C16	1.390604
C16	C18	1.386888
C16	H38	1.083193
C17	C19	1.387722
C17	H39	1.082810
C18	C20	1.389491
C19	H40	1.081805
C19	C20	1.383646
C20	H41	1.081860
C21	C23	1.389969
C21	C22	1.386152
C22	C24	1.386835
C22	H42	1.082022
C23	H43	1.082428
C23	C25	1.385761
C24	C26	1.386064
C24	H44	1.081781
C25	C26	1.386913
C25	H45	1.082066
C26	H46	1.080947

Total SCF energy

	Value	Units
Total Energy	-1958.42493803	Eh
Nuclear Repulsion	2650.55924739	Eh
Electronic Energy	-4608.98418542	Eh
One Electron Energy	-7954.46677384	Eh
Two Electron Energy	3345.48258842	Eh
Potential Energy	-3911.04678611	Eh
Kinetic Energy	1952.62184808	Eh
Virial Ratio	2.00297195
Dispersion correction	-0.026785580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.00133	-12.73683	0.26450
y	22.14009	-20.95343	1.18666
z	3.09374	-2.54616	0.54759
μ [Debye]			3.38924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42493803	Eh
Final Single Point Energy	-1958.45172361
Nuclear Repulsion	2650.55924739	Eh
Dispersion correction	-0.026785580	Eh

Report data

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