Permethrin_trans_CONF473_gas

Title:	Permethrin_trans_CONF473_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417955
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_CONF473_gas
Cl	2.763454	-4.962289	-2.520094
Cl	4.365464	-2.970102	-3.857925
O	-1.046956	-0.558129	-0.015556
O	-0.848355	-2.743844	0.413243
O	-3.258524	4.044544	1.486388
C	2.177757	-1.984400	0.759519
C	1.954804	-2.600796	-0.591627
C	1.086412	-1.444142	-0.138838
C	3.364105	-1.076449	0.983694
C	1.841936	-2.815820	1.973877
C	2.883249	-2.396219	-1.710015
C	-0.352318	-1.687715	0.121746
C	3.278132	-3.324676	-2.572728
C	-2.458148	-0.628466	0.205938
C	-3.018598	0.733285	-0.071648
C	-2.843202	1.755560	0.854502
C	-3.703640	0.986027	-1.252539
C	-3.345809	3.021913	0.591382
C	-4.211582	2.251870	-1.503798
C	-4.030018	3.275355	-0.590170
C	-2.116610	4.256643	2.200586
C	-0.849715	4.090357	1.654372
C	-2.266721	4.717167	3.501420
C	0.264486	4.384851	2.425111
C	-1.143785	5.017148	4.255832
C	0.126568	4.849548	3.724788
H	1.458253	-3.564160	-0.568556
H	1.297263	-0.478168	-0.584266
H	3.565428	-0.412544	0.143605
H	3.193990	-0.446348	1.857913
H	4.266320	-1.662267	1.166054
H	2.717408	-3.395064	2.271463
H	1.568284	-2.176796	2.815474
H	1.024891	-3.510647	1.800720
H	3.284978	-1.402155	-1.862732
H	-2.907038	-1.377230	-0.450410
H	-2.655889	-0.937138	1.235613
H	-2.319289	1.560040	1.782789
H	-3.842063	0.193094	-1.976509
H	-4.747698	2.446204	-2.423067
H	-4.420176	4.266828	-0.777961
H	-0.729642	3.741038	0.637003
H	-3.260872	4.844189	3.909501
H	1.250176	4.257162	1.997424
H	-1.265964	5.380214	5.267781
H	1.000878	5.082558	4.317019

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	1.717393
Cl2	C13	1.720391
O3	C12	1.333169
O3	C14	1.430199
O4	C12	1.202677
O5	C18	1.361774
O5	C21	1.363463
C6	C10	1.509536
C6	C7	1.501748
C6	C8	1.513261
C6	C9	1.510646
C7	H27	1.084050
C7	C11	1.467874
C7	C8	1.515576
C8	C12	1.482287
C8	H28	1.084422
C9	H31	1.091068
C9	H30	1.090974
C9	H29	1.089518
C10	H32	1.091115
C10	H33	1.091569
C10	H34	1.086430
C11	C13	1.327493
C11	H35	1.082992
C14	H37	1.092982
C14	C15	1.498507
C14	H36	1.092219
C15	C17	1.388404
C15	C16	1.390526
C16	H38	1.083711
C16	C18	1.387622
C17	C19	1.386901
C17	H39	1.082606
C18	C20	1.388683
C19	H40	1.081777
C19	C20	1.383909
C20	H41	1.081900
C21	C22	1.389613
C21	C23	1.388087
C22	H42	1.082350
C22	C24	1.386438
C23	H43	1.082128
C23	C25	1.385681
C24	C26	1.387128
C24	H44	1.082038
C25	H45	1.082028
C25	C26	1.387045
C26	H46	1.081411

Total SCF energy

	Value	Units
Total Energy	-1958.42662833	Eh
Nuclear Repulsion	2411.84764733	Eh
Electronic Energy	-4370.27427566	Eh
One Electron Energy	-7476.49499745	Eh
Two Electron Energy	3106.22072179	Eh
Potential Energy	-3911.04161173	Eh
Kinetic Energy	1952.61498340	Eh
Virial Ratio	2.00297634
Dispersion correction	-0.020692695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.41153	11.56208	0.15055
y	22.30082	-21.34545	0.95537
z	27.76233	-27.26607	0.49626
μ [Debye]			2.76305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42662833	Eh
Final Single Point Energy	-1958.44732102
Nuclear Repulsion	2411.84764733	Eh
Dispersion correction	-0.020692695	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License