Permethrin_trans_CONF51_gas

Title:	Permethrin_trans_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417947
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_CONF51_gas
Cl	2.801367	0.671239	-1.163232
Cl	4.032705	0.709078	1.446949
O	-1.963732	-2.421527	0.237960
O	-0.909839	-2.351530	-1.740619
O	-1.945931	2.675111	-0.912957
C	1.480579	-3.585829	-0.148069
C	1.631862	-2.099941	-0.258496
C	0.333664	-2.693985	0.271015
C	2.171999	-4.327444	0.972154
C	1.416488	-4.385641	-1.426899
C	2.485926	-1.309228	0.634227
C	-0.883522	-2.482581	-0.544500
C	3.025321	-0.133679	0.331769
C	-3.206302	-2.010959	-0.341449
C	-3.431617	-0.550374	-0.069210
C	-2.608538	0.404630	-0.659959
C	-4.423861	-0.138974	0.811208
C	-2.767170	1.742602	-0.343309
C	-4.596374	1.207704	1.097824
C	-3.759608	2.155874	0.533507
C	-0.729299	2.908472	-0.341272
C	0.075930	3.845718	-0.979510
C	-0.286270	2.278224	0.815108
C	1.319265	4.151610	-0.454994
C	0.965324	2.596296	1.324977
C	1.773688	3.529973	0.700051
H	1.546448	-1.717755	-1.269009
H	0.171118	-2.622796	1.340297
H	2.133973	-3.801558	1.925772
H	1.701090	-5.299369	1.125533
H	3.221289	-4.501296	0.728660
H	2.424837	-4.676760	-1.725445
H	0.838499	-5.299821	-1.280479
H	0.969264	-3.834913	-2.249719
H	2.700792	-1.698041	1.621666
H	-3.222383	-2.226866	-1.410237
H	-3.975533	-2.613671	0.141236
H	-1.839082	0.116458	-1.365680
H	-5.067221	-0.873931	1.279065
H	-5.376440	1.518734	1.779702
H	-3.870112	3.207246	0.764248
H	-0.281165	4.328288	-1.879906
H	-0.899225	1.546588	1.323450
H	1.940042	4.881946	-0.957230
H	1.307667	2.098579	2.222573
H	2.750210	3.762895	1.101176

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	1.712623
Cl2	C13	1.722988
O3	C14	1.431175
O3	C12	1.335225
O4	C12	1.203565
O5	C21	1.364359
O5	C18	1.366933
C6	C8	1.512095
C6	C7	1.497646
C6	C9	1.510945
C6	C10	1.509706
C7	C8	1.522691
C7	H27	1.083743
C7	C11	1.466836
C8	H28	1.083906
C8	C12	1.480303
C9	H29	1.089674
C9	H31	1.091111
C9	H30	1.090834
C10	H32	1.091168
C10	H34	1.086436
C10	H33	1.091437
C11	H35	1.082764
C11	C13	1.328286
C14	C15	1.502727
C14	H36	1.090496
C14	H37	1.089937
C15	C16	1.392292
C15	C17	1.388861
C16	C18	1.384052
C16	H38	1.083119
C17	H39	1.083035
C17	C19	1.387606
C18	C20	1.387275
C19	C20	1.384795
C19	H40	1.081758
C20	H41	1.082052
C21	C22	1.390745
C21	C23	1.389497
C22	H42	1.082175
C22	C24	1.383679
C23	H43	1.081396
C23	C25	1.388389
C24	C26	1.388187
C24	H44	1.082126
C25	C26	1.384102
C25	H45	1.081942
C26	H46	1.081087

Total SCF energy

	Value	Units
Total Energy	-1958.42434111	Eh
Nuclear Repulsion	2654.58661745	Eh
Electronic Energy	-4613.01095856	Eh
One Electron Energy	-7962.64261024	Eh
Two Electron Energy	3349.63165168	Eh
Potential Energy	-3911.04801815	Eh
Kinetic Energy	1952.62367705	Eh
Virial Ratio	2.00297070
Dispersion correction	-0.026488611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.62886	13.24817	-0.38069
y	-18.93869	18.03134	-0.90735
z	2.69248	-1.78806	0.90442
μ [Debye]			3.39705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42434111	Eh
Final Single Point Energy	-1958.45082972
Nuclear Repulsion	2654.58661745	Eh
Dispersion correction	-0.026488611	Eh

Report data

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