Permethrin_cis_CONF68_gas

Title:	Permethrin_cis_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418098
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF68_gas
Cl	-1.573445	-0.549788	1.865250
Cl	-1.984045	-1.586858	-0.800657
O	0.217322	2.208553	-0.979423
O	1.236507	3.636761	0.403354
O	2.043465	-2.181836	1.074200
C	-2.357074	3.594719	0.072529
C	-2.214137	2.216664	0.637069
C	-1.058011	3.201635	0.743172
C	-3.217748	4.565407	0.846902
C	-2.429171	3.815564	-1.418769
C	-2.183756	1.017773	-0.220749
C	0.246911	3.054253	0.055353
C	-1.959385	-0.210084	0.226403
C	1.466081	1.900795	-1.596407
C	2.304241	0.995595	-0.737524
C	1.764912	-0.196816	-0.267332
C	3.605695	1.343094	-0.406915
C	2.534695	-1.036292	0.524835
C	4.371175	0.492701	0.376185
C	3.843644	-0.698608	0.842993
C	1.208636	-3.001418	0.374563
C	0.227696	-3.662814	1.100621
C	1.351577	-3.235356	-0.987422
C	-0.608864	-4.562683	0.462211
C	0.497129	-4.128173	-1.615939
C	-0.484530	-4.796247	-0.899262
H	-2.702917	2.050746	1.592252
H	-0.912666	3.628856	1.728520
H	-4.261547	4.484824	0.538173
H	-3.176546	4.381279	1.920849
H	-2.896305	5.593763	0.674723
H	-1.796990	3.147762	-1.997360
H	-3.456773	3.686702	-1.763948
H	-2.128811	4.836281	-1.660245
H	-2.392694	1.120774	-1.277383
H	1.193049	1.405012	-2.528548
H	2.011658	2.813160	-1.845013
H	0.745071	-0.465828	-0.513162
H	4.014685	2.285736	-0.745892
H	5.386028	0.763729	0.634451
H	4.430519	-1.364631	1.461619
H	0.127609	-3.466278	2.159498
H	2.122926	-2.731390	-1.555134
H	-1.372449	-5.073914	1.033230
H	0.610099	-4.308365	-2.676995
H	-1.143647	-5.494656	-1.396773

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	1.717605
Cl2	C13	1.717838
O3	C14	1.426458
O3	C12	1.336729
O4	C12	1.199884
O5	C21	1.363138
O5	C18	1.362123
C6	C7	1.496052
C6	C10	1.509285
C6	C8	1.513883
C6	C9	1.510844
C7	C8	1.522515
C7	H27	1.085730
C7	C11	1.474488
C8	H28	1.083768
C8	C12	1.482443
C9	H29	1.091478
C9	H31	1.091095
C9	H30	1.090396
C10	H33	1.091659
C10	H34	1.091050
C10	H32	1.086453
C11	C13	1.325866
C11	H35	1.082007
C14	H37	1.091728
C14	H36	1.090520
C14	C15	1.503190
C15	C16	1.390611
C15	C17	1.387026
C16	H38	1.082994
C16	C18	1.387377
C17	C19	1.386497
C17	H39	1.082013
C18	C20	1.388741
C19	H40	1.081704
C19	C20	1.383985
C20	H41	1.081992
C21	C22	1.388110
C21	C23	1.389303
C22	H42	1.081603
C22	C24	1.384617
C23	H43	1.082247
C23	C25	1.386448
C24	H44	1.081888
C24	C26	1.386946
C25	H45	1.082160
C25	C26	1.386940
C26	H46	1.081539

Total SCF energy

	Value	Units
Total Energy	-1958.41868759	Eh
Nuclear Repulsion	2729.76778365	Eh
Electronic Energy	-4688.18647124	Eh
One Electron Energy	-8113.19914185	Eh
Two Electron Energy	3425.01267061	Eh
Potential Energy	-3911.06379599	Eh
Kinetic Energy	1952.64510840	Eh
Virial Ratio	2.00295680
Dispersion correction	-0.029052315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72265	-0.03626	-0.75891
y	18.80287	-18.42535	0.37752
z	-7.94554	7.20888	-0.73667
μ [Debye]			2.85446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.41868759	Eh
Final Single Point Energy	-1958.4477399
Nuclear Repulsion	2729.76778365	Eh
Dispersion correction	-0.029052315	Eh

Report data

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