Permethrin_trans_CONF179_gas

Title:	Permethrin_trans_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461168
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_CONF179_gas
Cl	1.226568	-0.991881	1.725971
Cl	3.536751	-2.240350	2.940977
O	-1.786823	-2.465481	-0.547156
O	-0.494796	-1.410235	-2.038049
O	-2.430764	3.299629	-0.945232
C	1.428337	-3.857161	-1.554308
C	1.854975	-2.682695	-0.740560
C	0.418805	-3.149984	-0.670046
C	1.824977	-5.239178	-1.092713
C	1.374187	-3.719071	-3.055614
C	2.718117	-2.809593	0.453775
C	-0.632423	-2.245505	-1.184727
C	2.522195	-2.106670	1.561693
C	-2.840655	-1.537060	-0.790630
C	-2.579940	-0.224798	-0.105858
C	-2.583287	0.957664	-0.829885
C	-2.316288	-0.192627	1.260064
C	-2.352727	2.166641	-0.190386
C	-2.072475	1.017590	1.888294
C	-2.093424	2.205242	1.172928
C	-1.484262	4.271707	-0.803231
C	-0.138958	3.975937	-0.618026
C	-1.908479	5.589142	-0.903512
C	0.776619	5.012667	-0.528207
C	-0.979839	6.614681	-0.820532
C	0.364394	6.333629	-0.627016
H	1.984977	-1.758390	-1.298279
H	0.137619	-3.692800	0.225046
H	1.131313	-5.985754	-1.482307
H	2.822553	-5.495804	-1.455220
H	1.831329	-5.332610	-0.006110
H	0.638319	-4.403817	-3.480314
H	1.120796	-2.712773	-3.378174
H	2.345688	-3.973943	-3.482487
H	3.565819	-3.484335	0.426323
H	-2.999198	-1.394997	-1.861379
H	-3.729170	-2.016430	-0.378432
H	-2.754099	0.947480	-1.898967
H	-2.298073	-1.110859	1.833188
H	-1.872199	1.042444	2.951371
H	-1.911270	3.148641	1.671265
H	0.193385	2.947862	-0.551335
H	-2.959402	5.801101	-1.049954
H	1.823803	4.780805	-0.385898
H	-1.313783	7.640827	-0.900217
H	1.085430	7.136589	-0.557649

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	1.717088
Cl2	C13	1.717445
O3	C14	1.425415
O3	C12	1.336984
O4	C12	1.201988
O5	C21	1.364172
O5	C18	1.363651
C6	C10	1.508616
C6	C8	1.516962
C6	C9	1.510087
C6	C7	1.491166
C7	H27	1.087332
C7	C11	1.479038
C7	C8	1.511924
C8	H28	1.083930
C8	C12	1.479209
C9	H30	1.091983
C9	H31	1.090631
C9	H29	1.091022
C10	H33	1.086687
C10	H34	1.091327
C10	H32	1.091214
C11	H35	1.083803
C11	C13	1.326638
C14	C15	1.502969
C14	H37	1.090487
C14	H36	1.091706
C15	C17	1.391506
C15	C16	1.386522
C16	H38	1.082690
C16	C18	1.386990
C17	C19	1.385187
C17	H39	1.082568
C18	C20	1.388291
C19	C20	1.386616
C19	H40	1.082063
C20	H41	1.082368
C21	C22	1.389829
C21	C23	1.387678
C22	C24	1.386058
C22	H42	1.082515
C23	C25	1.385997
C23	H43	1.082040
C24	H44	1.081946
C24	C26	1.387312
C25	H45	1.082055
C25	C26	1.386867
C26	H46	1.081411

Total SCF energy

	Value	Units
Total Energy	-1958.42432871	Eh
Nuclear Repulsion	2554.81972449	Eh
Electronic Energy	-4513.24405319	Eh
One Electron Energy	-7763.15317001	Eh
Two Electron Energy	3249.90911682	Eh
Potential Energy	-3911.05876705	Eh
Kinetic Energy	1952.63443834	Eh
Virial Ratio	2.00296517
Dispersion correction	-0.024105069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.04576	7.22573	0.17997
y	-2.80461	2.07698	-0.72763
z	-20.26184	20.36086	0.09902
μ [Debye]			1.92178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42432871	Eh
Final Single Point Energy	-1958.44843378
Nuclear Repulsion	2554.81972449	Eh
Dispersion correction	-0.024105069	Eh

Report data

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