Permethrin_trans_CONF59_gas

Title:	Permethrin_trans_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461245
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_CONF59_gas
Cl	4.750144	-1.569694	0.601261
Cl	5.075878	-4.372618	-0.001143
O	-1.601391	-2.021088	0.748771
O	-0.178503	-0.295669	0.820415
O	-3.495357	3.365254	0.247341
C	0.971788	-1.683668	-1.738595
C	1.848825	-1.946266	-0.548391
C	0.364851	-2.234847	-0.464352
C	1.013944	-2.624324	-2.919507
C	0.743818	-0.247329	-2.144003
C	2.800010	-3.063330	-0.501727
C	-0.468132	-1.394886	0.427182
C	4.039278	-3.000582	-0.029693
C	-2.546753	-1.286897	1.533106
C	-3.264949	-0.265107	0.698580
C	-3.034132	1.088163	0.896968
C	-4.140892	-0.679106	-0.300085
C	-3.661176	2.024245	0.083514
C	-4.775786	0.260805	-1.094214
C	-4.533376	1.613745	-0.913776
C	-2.270954	3.903877	0.516689
C	-2.272045	5.118866	1.190294
C	-1.073236	3.328829	0.108779
C	-1.072516	5.757756	1.456482
C	0.120141	3.975718	0.394119
C	0.130969	5.188717	1.065114
H	2.155220	-1.054746	-0.013392
H	0.063537	-3.275634	-0.512140
H	1.093732	-3.672539	-2.633211
H	0.107377	-2.520091	-3.517294
H	1.864844	-2.391895	-3.561969
H	1.507405	0.053341	-2.863220
H	-0.229057	-0.131871	-2.625585
H	0.788080	0.442106	-1.305021
H	2.475764	-4.029270	-0.869221
H	-3.237844	-2.043067	1.904753
H	-2.056943	-0.822711	2.390966
H	-2.345977	1.406744	1.669414
H	-4.324871	-1.734712	-0.456505
H	-5.460007	-0.058460	-1.869048
H	-5.016639	2.354146	-1.537477
H	-3.213525	5.555914	1.496445
H	-1.057580	2.383274	-0.416583
H	-1.080544	6.704329	1.980819
H	1.050458	3.518788	0.083287
H	1.067171	5.684660	1.282404

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	1.717811
Cl2	C13	1.719836
O3	C14	1.431058
O3	C12	1.334101
O4	C12	1.202828
O5	C21	1.364487
O5	C18	1.361117
C6	C10	1.509767
C6	C7	1.501578
C6	C9	1.510352
C6	C8	1.515212
C7	C11	1.467911
C7	C8	1.514107
C7	H27	1.083933
C8	H28	1.084579
C8	C12	1.481293
C9	H29	1.089535
C9	H30	1.090907
C9	H31	1.091243
C10	H33	1.091667
C10	H34	1.086817
C10	H32	1.091211
C11	C13	1.327606
C11	H35	1.083156
C14	C15	1.502097
C14	H37	1.091470
C14	H36	1.089735
C15	C16	1.387074
C15	C17	1.391403
C16	H38	1.082462
C16	C18	1.389655
C17	H39	1.082876
C17	C19	1.384617
C18	C20	1.387022
C19	H40	1.081876
C19	C20	1.386278
C20	H41	1.082007
C21	C22	1.389224
C21	C23	1.389820
C22	H42	1.082185
C22	C24	1.384885
C23	H43	1.081815
C23	C25	1.387095
C24	H44	1.082125
C24	C26	1.387570
C25	C26	1.386260
C25	H45	1.082077
C26	H46	1.081503

Total SCF energy

	Value	Units
Total Energy	-1958.42657629	Eh
Nuclear Repulsion	2502.32185236	Eh
Electronic Energy	-4460.74842865	Eh
One Electron Energy	-7657.82290446	Eh
Two Electron Energy	3197.07447581	Eh
Potential Energy	-3911.04450616	Eh
Kinetic Energy	1952.61792987	Eh
Virial Ratio	2.00297480
Dispersion correction	-0.023240862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.92148	27.24331	-0.67817
y	14.84417	-15.42570	-0.58154
z	-11.91981	11.35609	-0.56372
μ [Debye]			2.68504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42657629	Eh
Final Single Point Energy	-1958.44981715
Nuclear Repulsion	2502.32185236	Eh
Dispersion correction	-0.023240862	Eh

Report data

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