Permethrin_trans_CONF117_gas

Title:	Permethrin_trans_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461133
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_CONF117_gas
Cl	3.003965	-5.040744	-2.344665
Cl	5.503254	-3.646212	-1.979537
O	-0.359336	0.339614	-1.185545
O	-0.994253	-1.788883	-1.483400
O	-3.601130	3.578498	1.846070
C	1.238939	-2.319874	0.638476
C	1.754346	-2.640482	-0.735476
C	1.113085	-1.294933	-0.470001
C	2.218591	-1.990169	1.740122
C	0.032875	-3.079372	1.135314
C	3.192495	-2.700359	-1.027268
C	-0.191338	-0.980300	-1.097966
C	3.807425	-3.669096	-1.694630
C	-1.604241	0.828567	-1.697426
C	-2.597395	1.018951	-0.586613
C	-2.614936	2.222493	0.108989
C	-3.479167	0.003798	-0.231756
C	-3.501407	2.405027	1.162041
C	-4.366040	0.199079	0.815847
C	-4.379005	1.391484	1.520711
C	-2.496005	4.342991	2.081571
C	-2.638596	5.717552	1.959435
C	-1.285522	3.794116	2.487916
C	-1.564900	6.545642	2.247904
C	-0.217426	4.633631	2.762503
C	-0.348913	6.009696	2.644479
H	1.134187	-3.328107	-1.299069
H	1.782737	-0.446169	-0.385646
H	2.649131	-2.903014	2.154818
H	3.041620	-1.358057	1.408734
H	1.711990	-1.463154	2.549838
H	0.361273	-3.979601	1.657308
H	-0.538884	-2.476149	1.843036
H	-0.637771	-3.383453	0.336409
H	3.819503	-1.891537	-0.672406
H	-1.361072	1.783304	-2.163234
H	-1.992660	0.161108	-2.467170
H	-1.938087	3.018763	-0.177521
H	-3.467398	-0.934227	-0.769748
H	-5.054960	-0.588174	1.091863
H	-5.069011	1.548227	2.339318
H	-3.589213	6.128676	1.645973
H	-1.176452	2.722303	2.592266
H	-1.681156	7.617336	2.154684
H	0.723861	4.204489	3.079682
H	0.488218	6.658266	2.863584

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	1.717414
Cl2	C13	1.719748
O3	C12	1.333442
O3	C14	1.432091
O4	C12	1.202929
O5	C18	1.361938
O5	C21	1.364262
C6	C7	1.502058
C6	C9	1.510645
C6	C10	1.509396
C6	C8	1.514947
C7	C11	1.468673
C7	H27	1.084003
C7	C8	1.514000
C8	H28	1.084412
C8	C12	1.481504
C9	H29	1.091157
C9	H31	1.090885
C9	H30	1.089385
C10	H33	1.091630
C10	H32	1.091208
C10	H34	1.086499
C11	H35	1.083171
C11	C13	1.327389
C14	H36	1.089785
C14	H37	1.090356
C14	C15	1.502167
C15	C17	1.390676
C15	C16	1.390210
C16	C18	1.388549
C16	H38	1.083632
C17	C19	1.386416
C17	H39	1.081418
C18	C20	1.387837
C19	C20	1.385219
C19	H40	1.081926
C20	H41	1.082032
C21	C22	1.387324
C21	C23	1.389838
C22	C24	1.386279
C22	H42	1.082106
C23	H43	1.082390
C23	C25	1.386006
C24	H44	1.082004
C24	C26	1.386771
C25	C26	1.387362
C25	H45	1.082029
C26	H46	1.081406

Total SCF energy

	Value	Units
Total Energy	-1958.42678787	Eh
Nuclear Repulsion	2428.71107698	Eh
Electronic Energy	-4387.13786485	Eh
One Electron Energy	-7510.37322111	Eh
Two Electron Energy	3123.23535626	Eh
Potential Energy	-3911.04476001	Eh
Kinetic Energy	1952.61797214	Eh
Virial Ratio	2.00297489
Dispersion correction	-0.021633996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.45918	21.53716	0.07797
y	22.80704	-21.95028	0.85676
z	21.78389	-21.09777	0.68613
μ [Debye]			2.79700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42678787	Eh
Final Single Point Energy	-1958.44842187
Nuclear Repulsion	2428.71107698	Eh
Dispersion correction	-0.021633996	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License