Permethrin_trans_CONF75_gas

Title:	Permethrin_trans_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461257
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_CONF75_gas
Cl	1.216565	0.302316	-1.369434
Cl	3.597156	0.378156	0.257331
O	-1.978207	-2.732268	0.972261
O	-1.754235	-3.077231	-1.227529
O	-0.479586	1.986168	1.162023
C	1.077499	-4.211718	-0.555100
C	1.161091	-2.729776	-0.729408
C	0.130476	-3.334067	0.225094
C	2.125740	-4.921571	0.270146
C	0.593256	-5.039633	-1.721691
C	2.232659	-1.884174	-0.185118
C	-1.282669	-3.069141	-0.123191
C	2.331261	-0.578544	-0.408791
C	-3.174254	-1.988195	0.751259
C	-2.841354	-0.599209	0.275815
C	-1.854686	0.122946	0.933382
C	-3.485872	-0.039569	-0.819116
C	-1.498287	1.388335	0.490356
C	-3.135695	1.231653	-1.245570
C	-2.138922	1.953088	-0.606452
C	-0.253184	3.326488	1.024914
C	0.971116	3.737515	0.521763
C	-1.199567	4.255916	1.436771
C	1.250127	5.093881	0.436285
C	-0.911052	5.607678	1.339941
C	0.312198	6.032012	0.839680
H	0.716653	-2.363472	-1.648227
H	0.355831	-3.234162	1.280504
H	2.428098	-4.361639	1.155245
H	1.744532	-5.883359	0.615458
H	3.019583	-5.114015	-0.325699
H	-0.118151	-4.511160	-2.349670
H	1.443268	-5.330608	-2.341279
H	0.113043	-5.953879	-1.369203
H	2.985999	-2.329521	0.452663
H	-3.835926	-2.495709	0.046871
H	-3.669015	-1.962876	1.722751
H	-1.332091	-0.296194	1.784422
H	-4.239674	-0.604293	-1.352137
H	-3.628693	1.664194	-2.106130
H	-1.861364	2.932886	-0.971116
H	1.697366	2.997550	0.211627
H	-2.149331	3.923016	1.835742
H	2.207959	5.416101	0.049676
H	-1.646649	6.333001	1.661575
H	0.533829	7.088365	0.770043

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	1.715021
Cl2	C13	1.720896
O3	C14	1.425838
O3	C12	1.340624
O4	C12	1.200834
O5	C21	1.366204
O5	C18	1.358783
C6	C7	1.494498
C6	C10	1.510255
C6	C8	1.508584
C6	C9	1.511202
C7	H27	1.084404
C7	C8	1.529186
C7	C11	1.469542
C8	H28	1.083816
C8	C12	1.479347
C9	H31	1.091339
C9	H30	1.090686
C9	H29	1.090112
C10	H34	1.091191
C10	H33	1.091364
C10	H32	1.086159
C11	H35	1.082876
C11	C13	1.328315
C14	H36	1.091578
C14	C15	1.505374
C14	H37	1.090516
C15	C16	1.388314
C15	C17	1.388335
C16	C18	1.387264
C16	H38	1.083076
C17	H39	1.082239
C17	C19	1.385818
C18	C20	1.390089
C19	C20	1.386541
C19	H40	1.081990
C20	H41	1.081676
C21	C23	1.388922
C21	C22	1.386007
C22	C24	1.387401
C22	H42	1.082207
C23	C25	1.385596
C23	H43	1.082613
C24	C26	1.386553
C24	H44	1.082005
C25	H45	1.081963
C25	C26	1.388042
C26	H46	1.081597

Total SCF energy

	Value	Units
Total Energy	-1958.42225278	Eh
Nuclear Repulsion	2650.48212274	Eh
Electronic Energy	-4608.90437552	Eh
One Electron Energy	-7954.63981033	Eh
Two Electron Energy	3345.73543481	Eh
Potential Energy	-3911.05018035	Eh
Kinetic Energy	1952.62792757	Eh
Virial Ratio	2.00296745
Dispersion correction	-0.026229360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.72605	10.75239	0.02634
y	-14.22816	14.05732	-0.17084
z	0.68213	-0.33118	0.35095
μ [Debye]			0.99437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42225278	Eh
Final Single Point Energy	-1958.44848214
Nuclear Repulsion	2650.48212274	Eh
Dispersion correction	-0.026229360	Eh

Report data

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