Permethrin_trans_CONF165_gas

Title:	Permethrin_trans_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411202
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_CONF165_gas
Cl	2.266505	-3.020663	-2.857419
Cl	4.991179	-3.481298	-2.023153
O	-0.746020	-0.279650	-1.651238
O	-1.198854	-2.055229	-0.368229
O	-2.779994	3.552823	1.165305
C	1.482105	-1.178079	1.008533
C	1.709811	-2.370755	0.137173
C	1.019411	-1.162284	-0.438979
C	2.648032	-0.268998	1.317809
C	0.489977	-1.281667	2.139643
C	3.068500	-2.743650	-0.314783
C	-0.415818	-1.246037	-0.788059
C	3.394414	-3.040235	-1.565650
C	-2.128088	-0.151701	-1.971699
C	-2.898578	0.508407	-0.862198
C	-2.451197	1.716298	-0.339833
C	-4.067404	-0.059105	-0.372374
C	-3.174227	2.344747	0.663124
C	-4.794115	0.586986	0.615879
C	-4.349481	1.788273	1.144501
C	-1.528826	3.684490	1.687765
C	-0.857532	2.637135	2.307606
C	-0.951171	4.945870	1.621477
C	0.396066	2.863645	2.856258
C	0.299800	5.156991	2.177666
C	0.983135	4.118209	2.793543
H	1.048082	-3.212941	0.325944
H	1.605609	-0.530781	-1.096494
H	3.191610	-0.621725	2.196810
H	3.357542	-0.203950	0.492527
H	2.295274	0.741969	1.528796
H	0.066759	-0.302333	2.371061
H	-0.333783	-1.957673	1.925942
H	0.994895	-1.641942	3.037982
H	3.855122	-2.805366	0.428637
H	-2.146638	0.467010	-2.869651
H	-2.564106	-1.121022	-2.220668
H	-1.540435	2.171064	-0.711996
H	-4.405789	-1.011381	-0.759671
H	-5.705382	0.142452	0.993178
H	-4.903516	2.295714	1.923117
H	-1.308678	1.655313	2.372027
H	-1.488141	5.752136	1.139358
H	0.911860	2.047753	3.346717
H	0.744227	6.142019	2.123518
H	1.960425	4.286723	3.224800

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	1.715001
Cl2	C13	1.718576
O3	C12	1.337167
O3	C14	1.424492
O4	C12	1.201746
O5	C21	1.362249
O5	C18	1.366401
C6	C7	1.494521
C6	C10	1.508131
C6	C8	1.519745
C6	C9	1.510452
C7	H27	1.087565
C7	C11	1.479645
C7	C8	1.506322
C8	H28	1.083859
C8	C12	1.479444
C9	H29	1.092033
C9	H31	1.091333
C9	H30	1.090287
C10	H32	1.091679
C10	H34	1.091675
C10	H33	1.086845
C11	C13	1.326217
C11	H35	1.084092
C14	H36	1.090626
C14	C15	1.503459
C14	H37	1.091641
C15	C17	1.388579
C15	C16	1.389970
C16	H38	1.083884
C16	C18	1.386955
C17	C19	1.386429
C17	H39	1.082281
C18	C20	1.386582
C19	C20	1.385724
C19	H40	1.081838
C20	H41	1.081986
C21	C23	1.388942
C21	C22	1.389889
C22	H42	1.082431
C22	C24	1.387023
C23	H43	1.082054
C23	C25	1.385224
C24	C26	1.386548
C24	H44	1.082716
C25	C26	1.387559
C25	H45	1.082002
C26	H46	1.081423

Total SCF energy

	Value	Units
Total Energy	-1958.42432942	Eh
Nuclear Repulsion	2560.64895009	Eh
Electronic Energy	-4519.07327951	Eh
One Electron Energy	-7774.35107056	Eh
Two Electron Energy	3255.27779105	Eh
Potential Energy	-3911.05253500	Eh
Kinetic Energy	1952.62820557	Eh
Virial Ratio	2.00296837
Dispersion correction	-0.025330350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.21170	15.37029	0.15858
y	20.12429	-19.70383	0.42046
z	25.12087	-24.69861	0.42226
μ [Debye]			1.56736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42432942	Eh
Final Single Point Energy	-1958.44965978
Nuclear Repulsion	2560.64895009	Eh
Dispersion correction	-0.025330350	Eh

Report data

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