Permethrin_cis_CONF125_gas

Title:	Permethrin_cis_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460981
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_CONF125_gas
Cl	-5.208493	2.760037	-0.926960
Cl	-3.505506	4.994456	-0.286021
O	0.664884	0.036973	-1.987022
O	0.337620	1.868974	-0.754058
O	3.902582	-2.657678	1.135622
C	-1.972827	0.085504	0.427288
C	-2.616574	1.031706	-0.546312
C	-1.399857	0.223084	-0.968727
C	-2.701332	-1.208263	0.703658
C	-1.227655	0.609823	1.629648
C	-2.577669	2.490456	-0.372660
C	-0.069284	0.828246	-1.200185
C	-3.625010	3.293883	-0.511189
C	2.026162	0.417241	-2.190264
C	2.864216	0.156164	-0.970250
C	2.971060	-1.140820	-0.481429
C	3.532621	1.189944	-0.328446
C	3.739728	-1.394483	0.645480
C	4.318679	0.922937	0.782104
C	4.419938	-0.365397	1.280755
C	2.820660	-3.475283	1.275268
C	1.575591	-3.005945	1.677950
C	3.020774	-4.830262	1.050790
C	0.534275	-3.905154	1.849242
C	1.971962	-5.717600	1.233916
C	0.722986	-5.261241	1.628237
H	-3.534888	0.665136	-0.990664
H	-1.614196	-0.604647	-1.634671
H	-3.411619	-1.083637	1.522405
H	-3.256383	-1.561848	-0.165862
H	-1.997032	-1.993723	0.985817
H	-1.929230	0.784575	2.446814
H	-0.499351	-0.128383	1.972431
H	-0.689410	1.535528	1.449800
H	-1.638284	2.959593	-0.117323
H	2.358503	-0.199161	-3.025694
H	2.095827	1.463524	-2.493298
H	2.454384	-1.954044	-0.978161
H	3.429686	2.203984	-0.691323
H	4.841996	1.728967	1.278727
H	5.021373	-0.580619	2.154030
H	1.418913	-1.950874	1.863184
H	3.996937	-5.179394	0.740544
H	-0.432585	-3.538604	2.169589
H	2.134054	-6.773142	1.060444
H	-0.094177	-5.956041	1.766358

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	1.721998
Cl2	C13	1.719573
O3	C14	1.427932
O3	C12	1.335750
O4	C12	1.203210
O5	C21	1.363281
O5	C18	1.364706
C6	C10	1.508596
C6	C8	1.515282
C6	C9	1.510276
C6	C7	1.502533
C7	H27	1.084031
C7	C11	1.469565
C7	C8	1.520758
C8	H28	1.083772
C8	C12	1.479939
C9	H31	1.092062
C9	H30	1.090490
C9	H29	1.091048
C10	H32	1.091103
C10	H34	1.085810
C10	H33	1.092188
C11	C13	1.327256
C11	H35	1.080616
C14	H36	1.090112
C14	H37	1.091509
C14	C15	1.502974
C15	C16	1.390154
C15	C17	1.388301
C16	H38	1.083988
C16	C18	1.387487
C17	C19	1.386543
C17	H39	1.081921
C18	C20	1.387544
C19	H40	1.081748
C19	C20	1.385175
C20	H41	1.081968
C21	C22	1.390190
C21	C23	1.387950
C22	H42	1.082605
C22	C24	1.386455
C23	H43	1.082146
C23	C25	1.385969
C24	H44	1.082497
C24	C26	1.386877
C25	C26	1.386973
C25	H45	1.081913
C26	H46	1.081471

Total SCF energy

	Value	Units
Total Energy	-1958.42480961	Eh
Nuclear Repulsion	2526.82673630	Eh
Electronic Energy	-4485.25154591	Eh
One Electron Energy	-7706.63153447	Eh
Two Electron Energy	3221.37998856	Eh
Potential Energy	-3911.04015442	Eh
Kinetic Energy	1952.61534481	Eh
Virial Ratio	2.00297522
Dispersion correction	-0.024071151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.95369	-19.68785	0.26585
y	-29.89979	28.82631	-1.07348
z	9.51144	-9.57154	-0.06010
μ [Debye]			2.81515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42480961	Eh
Final Single Point Energy	-1958.44888076
Nuclear Repulsion	2526.8267363	Eh
Dispersion correction	-0.024071151	Eh

Report data

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