Permethrin_cis_CONF286_gas

Title:	Permethrin_cis_CONF286_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461042
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_CONF286_gas
Cl	-5.979187	1.775690	-0.509001
Cl	-5.267948	2.318838	-3.248160
O	0.489588	1.139342	-0.159158
O	-0.496610	2.369027	-1.737004
O	2.597206	-3.124656	1.516689
C	-2.115969	3.490517	0.706480
C	-2.973640	2.411820	0.111989
C	-1.510921	2.129791	0.430311
C	-2.345348	3.809036	2.165305
C	-1.731265	4.700951	-0.108089
C	-3.482912	2.477320	-1.264899
C	-0.490813	1.916146	-0.621025
C	-4.737816	2.223658	-1.614971
C	1.561707	0.849131	-1.055637
C	2.554831	-0.011850	-0.334564
C	2.150641	-1.200730	0.262262
C	3.893781	0.352056	-0.294391
C	3.077273	-2.008136	0.902809
C	4.816830	-0.466002	0.341026
C	4.419832	-1.644511	0.947700
C	3.363115	-4.252347	1.592983
C	4.056721	-4.748937	0.495664
C	3.381986	-4.929918	2.803151
C	4.778491	-5.925094	0.624538
C	4.099521	-6.111088	2.914905
C	4.805158	-6.610640	1.830742
H	-3.651268	1.934817	0.810744
H	-1.352959	1.512127	1.306614
H	-1.439755	4.213454	2.620666
H	-3.136360	4.552392	2.275966
H	-2.637809	2.927505	2.736801
H	-1.548734	4.489134	-1.156977
H	-2.527152	5.444931	-0.050365
H	-0.825587	5.154971	0.297841
H	-2.801483	2.744471	-2.060311
H	1.172793	0.337977	-1.940889
H	2.030939	1.774229	-1.398365
H	1.111758	-1.506306	0.243093
H	4.218134	1.277064	-0.754262
H	5.858566	-0.176278	0.376478
H	5.144326	-2.267597	1.455343
H	4.031624	-4.225067	-0.451372
H	2.831296	-4.531495	3.645125
H	5.317915	-6.311442	-0.230181
H	4.110174	-6.639017	3.859328
H	5.367738	-7.529711	1.922488

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	1.721873
Cl2	C13	1.719711
O3	C14	1.427353
O3	C12	1.333391
O4	C12	1.204385
O5	C18	1.361591
O5	C21	1.365329
C6	C7	1.500869
C6	C9	1.510708
C6	C10	1.508864
C6	C8	1.514572
C7	C11	1.469513
C7	C8	1.523291
C7	H27	1.083960
C8	H28	1.083682
C8	C12	1.480396
C9	H29	1.091332
C9	H30	1.091111
C9	H31	1.090522
C10	H34	1.091405
C10	H33	1.090997
C10	H32	1.085518
C11	H35	1.080923
C11	C13	1.327283
C14	C15	1.499176
C14	H37	1.092450
C14	H36	1.093711
C15	C17	1.388102
C15	C16	1.390326
C16	C18	1.385948
C16	H38	1.083061
C17	C19	1.387441
C17	H39	1.082740
C18	C20	1.391655
C19	C20	1.383671
C19	H40	1.081855
C20	H41	1.082049
C21	C22	1.389892
C21	C23	1.387071
C22	C24	1.385967
C22	H42	1.082565
C23	C25	1.386545
C23	H43	1.082091
C24	C26	1.387664
C24	H44	1.082029
C25	C26	1.386681
C25	H45	1.082015
C26	H46	1.081483

Total SCF energy

	Value	Units
Total Energy	-1958.42577577	Eh
Nuclear Repulsion	2364.25817219	Eh
Electronic Energy	-4322.68394796	Eh
One Electron Energy	-7381.59065199	Eh
Two Electron Energy	3058.90670402	Eh
Potential Energy	-3911.03066141	Eh
Kinetic Energy	1952.60488564	Eh
Virial Ratio	2.00298109
Dispersion correction	-0.020549712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.28696	-34.00276	1.28421
y	-2.17107	1.99807	-0.17300
z	17.52466	-16.63767	0.88698
μ [Debye]			3.99140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42577577	Eh
Final Single Point Energy	-1958.44632548
Nuclear Repulsion	2364.25817219	Eh
Dispersion correction	-0.020549712	Eh

Report data

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