Permethrin_trans_CONF329_gas

Title:	Permethrin_trans_CONF329_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461207
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_CONF329_gas
Cl	0.961362	-0.418153	-1.769990
Cl	3.578813	-0.676595	-2.969575
O	-0.654728	-1.823498	1.567146
O	-1.532250	-3.152025	-0.008150
O	-0.505527	3.363442	0.384847
C	1.351693	-4.419345	-0.073193
C	1.172162	-3.404583	-1.149776
C	0.837884	-3.037202	0.280480
C	2.750633	-4.722062	0.408980
C	0.434162	-5.616127	-0.044817
C	2.300524	-2.734266	-1.829628
C	-0.574981	-2.715665	0.576049
C	2.281876	-1.445889	-2.147131
C	-1.892131	-1.125911	1.729785
C	-1.941589	0.019421	0.758919
C	-1.250018	1.188476	1.051155
C	-2.590275	-0.105297	-0.465705
C	-1.211155	2.222401	0.127683
C	-2.535179	0.928175	-1.387650
C	-1.849205	2.098039	-1.096677
C	-0.852460	4.138450	1.450510
C	0.135727	4.970437	1.962657
C	-2.131431	4.152129	1.994138
C	-0.160252	5.816568	3.017996
C	-2.409353	5.000807	3.055978
C	-1.431449	5.834721	3.574664
H	0.293544	-3.550020	-1.773380
H	1.552507	-2.399255	0.787464
H	3.395950	-3.843155	0.401676
H	2.728531	-5.104763	1.429934
H	3.218051	-5.483709	-0.218150
H	0.338152	-6.004734	0.970495
H	-0.562762	-5.389349	-0.412439
H	0.848235	-6.412936	-0.664748
H	3.170588	-3.313762	-2.114426
H	-2.742635	-1.796970	1.606429
H	-1.883277	-0.767402	2.758594
H	-0.731981	1.295299	1.997425
H	-3.117805	-1.018812	-0.704215
H	-3.032976	0.824997	-2.342649
H	-1.803312	2.910869	-1.809394
H	1.125760	4.950200	1.526391
H	-2.909434	3.515365	1.594126
H	0.613063	6.463255	3.411414
H	-3.406948	5.009792	3.475163
H	-1.657160	6.494444	4.401198

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	1.715294
Cl2	C13	1.717636
O3	C12	1.335887
O3	C14	1.429771
O4	C12	1.203355
O5	C21	1.362585
O5	C18	1.366023
C6	C8	1.516378
C6	C10	1.508296
C6	C9	1.510351
C6	C7	1.490303
C7	C8	1.514048
C7	H27	1.087200
C7	C11	1.478081
C8	H28	1.083834
C8	C12	1.478829
C9	H30	1.090548
C9	H29	1.090397
C9	H31	1.091732
C10	H33	1.086477
C10	H32	1.091372
C10	H34	1.091181
C11	C13	1.327054
C11	H35	1.083484
C14	H37	1.089521
C14	C15	1.502269
C14	H36	1.090364
C15	C16	1.389375
C15	C17	1.391421
C16	C18	1.386835
C16	H38	1.084067
C17	C19	1.386031
C17	H39	1.081520
C18	C20	1.386229
C19	H40	1.081883
C19	C20	1.387014
C20	H41	1.082019
C21	C23	1.389779
C21	C22	1.389608
C22	C24	1.384659
C22	H42	1.082083
C23	C25	1.387443
C23	H43	1.082020
C24	H44	1.082127
C24	C26	1.387858
C25	H45	1.082124
C25	C26	1.385909
C26	H46	1.081359

Total SCF energy

	Value	Units
Total Energy	-1958.42320050	Eh
Nuclear Repulsion	2572.89261393	Eh
Electronic Energy	-4531.31581443	Eh
One Electron Energy	-7799.31850457	Eh
Two Electron Energy	3268.00269013	Eh
Potential Energy	-3911.05974857	Eh
Kinetic Energy	1952.63654807	Eh
Virial Ratio	2.00296351
Dispersion correction	-0.024732186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.34958	10.43924	0.08966
y	-11.59112	11.18850	-0.40262
z	19.03602	-18.48111	0.55492
μ [Debye]			1.75748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4232005	Eh
Final Single Point Energy	-1958.44793269
Nuclear Repulsion	2572.89261393	Eh
Dispersion correction	-0.024732186	Eh

Report data

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