Permethrin_trans_CONF7_gas

Title:	Permethrin_trans_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417926
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_CONF7_gas
Cl	3.559068	-0.271802	-2.043652
Cl	4.669060	0.624203	0.465710
O	-2.011476	-2.087259	1.052184
O	-1.451975	-1.964291	-1.112179
O	-2.536534	2.915642	0.714347
C	1.245046	-3.157704	-0.018074
C	1.398257	-1.687848	-0.291133
C	0.249987	-2.171863	0.560920
C	2.174375	-3.820071	0.970823
C	0.865749	-4.056841	-1.168613
C	2.474979	-0.902585	0.332233
C	-1.133115	-2.059784	0.041059
C	3.439880	-0.277835	-0.329033
C	-3.384165	-1.925674	0.727124
C	-3.737610	-0.516315	0.334847
C	-2.958031	0.555509	0.739954
C	-4.883157	-0.284319	-0.417990
C	-3.298082	1.844718	0.351724
C	-5.240078	1.009462	-0.759159
C	-4.443946	2.082782	-0.389557
C	-1.179376	2.846241	0.576093
C	-0.567436	2.158763	-0.466911
C	-0.415801	3.538982	1.504501
C	0.815018	2.167146	-0.565107
C	0.965784	3.543604	1.387777
C	1.589132	2.855494	0.357810
H	1.119422	-1.384338	-1.294419
H	0.336828	-2.009916	1.630025
H	1.732830	-4.744885	1.345128
H	3.122718	-4.072244	0.493703
H	2.398633	-3.193740	1.833561
H	1.769519	-4.407323	-1.669638
H	0.325866	-4.935605	-0.810728
H	0.245277	-3.560072	-1.909541
H	2.496802	-0.820414	1.411956
H	-3.679141	-2.619199	-0.064249
H	-3.916651	-2.210626	1.636090
H	-2.071170	0.398723	1.340727
H	-5.492570	-1.116533	-0.748481
H	-6.132569	1.184622	-1.345020
H	-4.697810	3.094036	-0.677795
H	-1.157069	1.618667	-1.196482
H	-0.907720	4.071454	2.307929
H	1.288883	1.635044	-1.379491
H	1.557511	4.085567	2.113825
H	2.667045	2.853765	0.274089

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	1.718767
Cl2	C13	1.719352
O3	C12	1.339644
O3	C14	1.419876
O4	C12	1.200312
O5	C21	1.365946
O5	C18	1.363205
C6	C8	1.515671
C6	C9	1.510066
C6	C7	1.502834
C6	C10	1.508660
C7	C8	1.509566
C7	C11	1.471242
C7	H27	1.084643
C8	H28	1.084783
C8	C12	1.481819
C9	H31	1.089449
C9	H30	1.091141
C9	H29	1.091030
C10	H33	1.091687
C10	H32	1.091175
C10	H34	1.086618
C11	C13	1.326129
C11	H35	1.083065
C14	C15	1.505024
C14	H37	1.091310
C14	H36	1.092822
C15	C16	1.385879
C15	C17	1.390275
C16	C18	1.388675
C16	H38	1.082604
C17	H39	1.083138
C17	C19	1.384795
C18	C20	1.385343
C19	C20	1.386524
C19	H40	1.081875
C20	H41	1.081741
C21	C23	1.387400
C21	C22	1.391026
C22	H42	1.082425
C22	C24	1.385962
C23	H43	1.082131
C23	C25	1.386515
C24	C26	1.387390
C24	H44	1.082082
C25	C26	1.386683
C25	H45	1.082132
C26	H46	1.081161

Total SCF energy

	Value	Units
Total Energy	-1958.42592522	Eh
Nuclear Repulsion	2637.92324073	Eh
Electronic Energy	-4596.34916595	Eh
One Electron Energy	-7928.97364348	Eh
Two Electron Energy	3332.62447753	Eh
Potential Energy	-3911.05002351	Eh
Kinetic Energy	1952.62409829	Eh
Virial Ratio	2.00297130
Dispersion correction	-0.026983137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.33118	19.08711	-0.24408
y	-15.58337	14.61831	-0.96506
z	5.23042	-4.58576	0.64466
μ [Debye]			3.01447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42592522	Eh
Final Single Point Energy	-1958.45290836
Nuclear Repulsion	2637.92324073	Eh
Dispersion correction	-0.026983137	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License