Permethrin_trans_CONF53_gas

Title:	Permethrin_trans_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411124
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF53_gas
Cl	2.963201	-4.827733	-0.444876
Cl	5.127592	-3.586462	-1.892778
O	-1.090955	-0.132099	-1.890039
O	-1.237173	-1.842436	-0.453353
O	-2.998038	3.656459	1.020840
C	1.520555	-0.700134	0.502079
C	1.743649	-1.921809	-0.343241
C	0.875662	-0.795441	-0.864146
C	2.612813	0.332979	0.647943
C	0.693583	-0.856093	1.755261
C	3.027332	-2.193283	-1.002317
C	-0.580611	-1.011642	-1.019124
C	3.617057	-3.379086	-1.095556
C	-2.504873	-0.133052	-2.051561
C	-3.206936	0.557974	-0.915116
C	-2.731886	1.774950	-0.441246
C	-4.362105	0.014168	-0.368927
C	-3.415194	2.436468	0.568927
C	-5.047082	0.691428	0.627920
C	-4.576082	1.903112	1.107514
C	-1.713487	3.804598	1.451488
C	-1.034999	2.799788	2.131182
C	-1.108577	5.034782	1.230773
C	0.252831	3.038141	2.587022
C	0.177608	5.258917	1.695397
C	0.867352	4.262666	2.371089
H	1.190877	-2.796989	-0.021581
H	1.314887	-0.154994	-1.620977
H	3.328763	0.029001	1.413535
H	3.168109	0.505305	-0.273359
H	2.183763	1.290564	0.948447
H	-0.029112	-1.664961	1.693164
H	1.351350	-1.057913	2.602098
H	0.147717	0.064170	1.969420
H	3.549700	-1.362989	-1.461464
H	-2.676146	0.406184	-2.984369
H	-2.884015	-1.149363	-2.176165
H	-1.832901	2.213764	-0.858065
H	-4.724797	-0.943682	-0.719314
H	-5.946870	0.263991	1.049689
H	-5.098287	2.435905	1.891103
H	-1.509092	1.843847	2.314488
H	-1.651428	5.807778	0.703001
H	0.775096	2.257827	3.125776
H	0.643867	6.219819	1.522249
H	1.870804	4.441489	2.732560

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	1.717408
Cl2	C13	1.720548
O3	C14	1.423114
O3	C12	1.338858
O4	C12	1.200579
O5	C18	1.366244
O5	C21	1.362892
C6	C7	1.502274
C6	C10	1.509527
C6	C8	1.513784
C6	C9	1.510505
C7	H27	1.083957
C7	C8	1.514414
C7	C11	1.468306
C8	H28	1.084382
C8	C12	1.480369
C9	H30	1.089425
C9	H29	1.091384
C9	H31	1.091492
C10	H34	1.091200
C10	H33	1.091110
C10	H32	1.086467
C11	H35	1.083085
C11	C13	1.327629
C14	C15	1.503967
C14	H36	1.090982
C14	H37	1.091862
C15	C17	1.388691
C15	C16	1.389696
C16	H38	1.083730
C16	C18	1.387431
C17	C19	1.386210
C17	H39	1.082494
C18	C20	1.386436
C19	C20	1.385651
C19	H40	1.081762
C20	H41	1.081933
C21	C23	1.388519
C21	C22	1.389954
C22	H42	1.082677
C22	C24	1.386762
C23	H43	1.082014
C23	C25	1.385779
C24	C26	1.386984
C24	H44	1.082546
C25	C26	1.387380
C25	H45	1.081994
C26	H46	1.081460

Total SCF energy

	Value	Units
Total Energy	-1958.42631158	Eh
Nuclear Repulsion	2524.32395632	Eh
Electronic Energy	-4482.75026789	Eh
One Electron Energy	-7701.53083880	Eh
Two Electron Energy	3218.78057091	Eh
Potential Energy	-3911.04447620	Eh
Kinetic Energy	1952.61816462	Eh
Virial Ratio	2.00297454
Dispersion correction	-0.024518006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.99753	17.91713	-0.08039
y	28.86943	-27.97074	0.89869
z	13.78623	-13.81151	-0.02528
μ [Debye]			2.29431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42631158	Eh
Final Single Point Energy	-1958.45082958
Nuclear Repulsion	2524.32395632	Eh
Dispersion correction	-0.024518006	Eh

Report data

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