Permethrin_cis_CONF67_gas

Title:	Permethrin_cis_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418099
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_CONF67_gas
Cl	-5.060808	2.781730	-0.154780
Cl	-4.599033	1.903990	2.550655
O	1.299197	2.099318	-0.467410
O	0.075168	1.111612	1.126408
O	3.556654	-2.477226	-0.832155
C	-1.604312	0.196932	-1.363231
C	-2.326167	1.377264	-0.783544
C	-0.833431	1.468870	-1.068692
C	-1.840828	-0.088149	-2.827660
C	-1.380232	-1.056649	-0.554737
C	-2.869255	1.384140	0.580879
C	0.184253	1.526783	0.002676
C	-4.018299	1.947266	0.932450
C	2.433168	2.177524	0.383191
C	3.404637	1.049062	0.155217
C	2.983145	-0.211619	-0.245539
C	4.756977	1.276889	0.384697
C	3.909432	-1.235493	-0.396323
C	5.673924	0.250601	0.224753
C	5.258062	-1.012243	-0.161206
C	2.366281	-3.034277	-0.465867
C	1.680752	-3.754558	-1.434387
C	1.873149	-2.953832	0.831311
C	0.504001	-4.407178	-1.099070
C	0.689807	-3.601842	1.149006
C	0.000761	-4.331793	0.191058
H	-2.917514	1.940666	-1.495979
H	-0.573867	2.060783	-1.938447
H	-1.996464	0.823644	-3.405609
H	-0.988873	-0.615178	-3.260663
H	-2.723264	-0.716795	-2.957212
H	-2.250469	-1.709014	-0.644258
H	-0.521415	-1.609496	-0.939920
H	-1.204035	-0.883197	0.502450
H	-2.306473	0.904959	1.368754
H	2.912522	3.129105	0.152800
H	2.126485	2.201769	1.431013
H	1.939482	-0.414301	-0.443799
H	5.097365	2.260781	0.683958
H	6.725325	0.435775	0.399949
H	5.966019	-1.819834	-0.290569
H	2.080085	-3.809923	-2.438686
H	2.406464	-2.394599	1.589156
H	-0.023396	-4.973020	-1.855823
H	0.308452	-3.537207	2.159365
H	-0.920267	-4.836853	0.448745

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	1.721983
Cl2	C13	1.719800
O3	C14	1.419693
O3	C12	1.338610
O4	C12	1.202930
O5	C18	1.362462
O5	C21	1.364354
C6	C9	1.510551
C6	C10	1.508423
C6	C7	1.500098
C6	C8	1.516192
C7	C8	1.522485
C7	H27	1.083825
C7	C11	1.468551
C8	C12	1.478805
C8	H28	1.083609
C9	H29	1.090694
C9	H31	1.091180
C9	H30	1.091365
C10	H33	1.091592
C10	H34	1.085714
C10	H32	1.091287
C11	H35	1.080317
C11	C13	1.327032
C14	H37	1.092050
C14	H36	1.090122
C14	C15	1.506370
C15	C16	1.388372
C15	C17	1.390464
C16	H38	1.081489
C16	C18	1.388907
C17	H39	1.083266
C17	C19	1.385511
C18	C20	1.387056
C19	H40	1.081863
C19	C20	1.384442
C20	H41	1.081731
C21	C22	1.388087
C21	C23	1.390080
C22	H42	1.082196
C22	C24	1.386756
C23	H43	1.082356
C23	C25	1.386054
C24	H44	1.082127
C24	C26	1.386854
C25	H45	1.081866
C25	C26	1.387544
C26	H46	1.081564

Total SCF energy

	Value	Units
Total Energy	-1958.42495313	Eh
Nuclear Repulsion	2565.20196341	Eh
Electronic Energy	-4523.62691654	Eh
One Electron Energy	-7783.45886153	Eh
Two Electron Energy	3259.83194499	Eh
Potential Energy	-3911.03249793	Eh
Kinetic Energy	1952.60754480	Eh
Virial Ratio	2.00297930
Dispersion correction	-0.025440086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.36077	-24.69525	0.66552
y	-19.31748	19.13237	-0.18510
z	-13.65454	12.97916	-0.67538
μ [Debye]			2.45558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42495313	Eh
Final Single Point Energy	-1958.45039321
Nuclear Repulsion	2565.20196341	Eh
Dispersion correction	-0.025440086	Eh

Report data

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