Permethrin_cis_CONF102_gas

Title:	Permethrin_cis_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460971
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_CONF102_gas
Cl	-5.122189	2.780454	-0.779080
Cl	-3.636672	4.664274	0.816766
O	0.888444	0.650210	-1.920099
O	0.402988	1.836028	-0.090675
O	3.723073	-2.929843	0.430937
C	-1.976552	-0.199656	0.117329
C	-2.542426	1.002682	-0.581166
C	-1.241147	0.381301	-1.071377
C	-2.664293	-1.521013	-0.133268
C	-1.424466	-0.078963	1.515966
C	-2.593119	2.325756	0.054832
C	0.071048	1.050950	-0.938469
C	-3.644153	3.135924	0.028557
C	2.226218	1.132002	-1.882211
C	3.059733	0.437455	-0.840647
C	2.952825	-0.936317	-0.661901
C	3.983579	1.157047	-0.093935
C	3.766712	-1.576145	0.262031
C	4.806393	0.504916	0.811026
C	4.699014	-0.863047	1.000910
C	2.526614	-3.552499	0.623445
C	2.391491	-4.832161	0.102283
C	1.492734	-2.977837	1.353178
C	1.220711	-5.540716	0.318229
C	0.326245	-3.699143	1.558863
C	0.180390	-4.978281	1.043057
H	-3.377635	0.795418	-1.240295
H	-1.336919	-0.187351	-1.988623
H	-3.486984	-1.664886	0.569426
H	-3.077221	-1.583780	-1.140970
H	-1.964564	-2.349731	-0.009173
H	-0.700277	-0.873000	1.702312
H	-0.929512	0.865214	1.719679
H	-2.236072	-0.193339	2.236189
H	-1.722834	2.681041	0.588227
H	2.619457	0.925556	-2.879187
H	2.248018	2.213688	-1.731534
H	2.240197	-1.511518	-1.241325
H	4.056771	2.230098	-0.216612
H	5.526007	1.069090	1.389265
H	5.329253	-1.379997	1.712299
H	3.206444	-5.265323	-0.462228
H	1.598855	-1.983572	1.768329
H	1.121056	-6.538047	-0.089161
H	-0.473446	-3.257000	2.139138
H	-0.732236	-5.533718	1.210792

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	1.721403
Cl2	C13	1.719646
O3	C14	1.422392
O3	C12	1.338778
O4	C12	1.202201
O5	C21	1.362451
O5	C18	1.364893
C6	C9	1.510553
C6	C10	1.508493
C6	C7	1.501241
C6	C8	1.513722
C7	C8	1.523072
C7	H27	1.083967
C7	C11	1.468873
C8	H28	1.083456
C8	C12	1.479172
C9	H31	1.091693
C9	H30	1.090831
C9	H29	1.091466
C10	H33	1.085333
C10	H32	1.090720
C10	H34	1.091104
C11	C13	1.327304
C11	H35	1.080802
C14	H37	1.092348
C14	H36	1.091429
C14	C15	1.503994
C15	C16	1.389471
C15	C17	1.388842
C16	C18	1.387603
C16	H38	1.083710
C17	H39	1.082518
C17	C19	1.386092
C18	C20	1.386953
C19	H40	1.081895
C19	C20	1.385247
C20	H41	1.081902
C21	C23	1.389840
C21	C22	1.388309
C22	C24	1.385427
C22	H42	1.081874
C23	H43	1.082670
C23	C25	1.386826
C24	H44	1.081927
C24	C26	1.387075
C25	C26	1.386912
C25	H45	1.082458
C26	H46	1.081449

Total SCF energy

	Value	Units
Total Energy	-1958.42511304	Eh
Nuclear Repulsion	2542.85669545	Eh
Electronic Energy	-4501.28180849	Eh
One Electron Energy	-7738.68271804	Eh
Two Electron Energy	3237.40090955	Eh
Potential Energy	-3911.04372249	Eh
Kinetic Energy	1952.61860945	Eh
Virial Ratio	2.00297370
Dispersion correction	-0.024695714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.69173	-19.36696	0.32477
y	-30.18272	29.27873	-0.90398
z	3.25161	-3.60849	-0.35688
μ [Debye]			2.60460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42511304	Eh
Final Single Point Energy	-1958.44980875
Nuclear Repulsion	2542.85669545	Eh
Dispersion correction	-0.024695714	Eh

Report data

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