Permethrin_trans_CONF88_gas

Title:	Permethrin_trans_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461267
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF88_gas
Cl	0.003710	-0.733196	1.868611
Cl	1.694432	-2.031091	3.821517
O	-1.360559	-1.891427	-1.728933
O	0.245426	-0.400704	-2.188496
O	-1.758206	3.386638	0.170640
C	2.186141	-2.733754	-1.351126
C	1.955287	-1.778964	-0.230329
C	0.767058	-2.378521	-0.953048
C	2.605472	-4.146811	-1.023992
C	2.781155	-2.212981	-2.636035
C	2.192518	-2.113555	1.189919
C	-0.102423	-1.444973	-1.701651
C	1.402848	-1.681632	2.165259
C	-2.378100	-0.944915	-2.073046
C	-2.597926	-0.011210	-0.916785
C	-2.110211	1.286611	-0.962663
C	-3.210397	-0.480301	0.241123
C	-2.207728	2.102650	0.158110
C	-3.325416	0.347168	1.345308
C	-2.813470	1.635325	1.315282
C	-0.612968	3.732854	-0.487262
C	0.494009	2.896107	-0.564335
C	-0.575036	5.003872	-1.043641
C	1.632643	3.340397	-1.218548
C	0.576174	5.438764	-1.680714
C	1.682925	4.608508	-1.778044
H	2.125175	-0.734103	-0.479297
H	0.230547	-3.158023	-0.424522
H	2.320822	-4.825858	-1.828792
H	3.689246	-4.210586	-0.907933
H	2.149934	-4.517515	-0.105102
H	2.464968	-2.823639	-3.483310
H	2.500200	-1.183539	-2.842367
H	3.870365	-2.261725	-2.583650
H	3.058120	-2.705746	1.462531
H	-2.122236	-0.405018	-2.985979
H	-3.263653	-1.548722	-2.268640
H	-1.625769	1.644779	-1.861763
H	-3.586804	-1.494681	0.282423
H	-3.801317	-0.015711	2.246535
H	-2.881281	2.281726	2.180297
H	0.473717	1.905751	-0.128230
H	-1.444804	5.643369	-0.969805
H	2.488845	2.682556	-1.287429
H	0.602079	6.431404	-2.110643
H	2.576286	4.946777	-2.285207

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	1.716135
Cl2	C13	1.717653
O3	C12	1.335280
O3	C14	1.431673
O4	C12	1.203543
O5	C18	1.360460
O5	C21	1.365383
C6	C9	1.509830
C6	C10	1.508720
C6	C8	1.516065
C6	C7	1.490337
C7	H27	1.087466
C7	C11	1.478288
C7	C8	1.514490
C8	C12	1.479160
C8	H28	1.083885
C9	H30	1.091835
C9	H31	1.090548
C9	H29	1.090795
C10	H32	1.091216
C10	H34	1.091558
C10	H33	1.086858
C11	H35	1.083639
C11	C13	1.327187
C14	C15	1.502354
C14	H36	1.091055
C14	H37	1.089515
C15	C16	1.387195
C15	C17	1.391373
C16	H38	1.082289
C16	C18	1.389806
C17	H39	1.082753
C17	C19	1.384615
C18	C20	1.387214
C19	C20	1.386484
C19	H40	1.081838
C20	H41	1.081981
C21	C22	1.389778
C21	C23	1.387978
C22	C24	1.386317
C22	H42	1.082314
C23	H43	1.082083
C23	C25	1.385741
C24	H44	1.081934
C24	C26	1.386964
C25	C26	1.386974
C25	H45	1.082056
C26	H46	1.081542

Total SCF energy

	Value	Units
Total Energy	-1958.42334779	Eh
Nuclear Repulsion	2673.43881236	Eh
Electronic Energy	-4631.86216016	Eh
One Electron Energy	-8000.45281292	Eh
Two Electron Energy	3368.59065276	Eh
Potential Energy	-3911.05749207	Eh
Kinetic Energy	1952.63414428	Eh
Virial Ratio	2.00296482
Dispersion correction	-0.027051282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.72104	-6.44589	0.27515
y	-2.03509	1.11295	-0.92213
z	-25.76841	25.39487	-0.37354
μ [Debye]			2.62380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42334779	Eh
Final Single Point Energy	-1958.45039907
Nuclear Repulsion	2673.43881236	Eh
Dispersion correction	-0.027051282	Eh

Report data

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