Permethrin_trans_CONF249_gas

Title:	Permethrin_trans_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411174
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_CONF249_gas
Cl	3.137475	-1.170035	-2.799742
Cl	5.069945	-0.925956	-0.671814
O	-1.677773	-2.201584	1.035392
O	-1.412482	-2.501292	-1.166518
O	-2.315365	2.938672	1.931292
C	1.043771	-4.205477	-0.198133
C	1.490386	-2.871063	-0.720466
C	0.400077	-2.941456	0.330626
C	1.916748	-4.959047	0.778138
C	0.302090	-5.116815	-1.145533
C	2.790769	-2.287588	-0.372261
C	-0.972194	-2.530865	-0.048366
C	3.553471	-1.560118	-1.179356
C	-3.008913	-1.722602	0.827552
C	-3.020990	-0.278768	0.414408
C	-2.633087	0.695420	1.327923
C	-3.398430	0.095325	-0.867608
C	-2.643346	2.032811	0.967014
C	-3.410471	1.436929	-1.219781
C	-3.038402	2.412777	-0.310823
C	-1.597833	4.053828	1.609263
C	-0.523949	4.017122	0.727878
C	-1.945817	5.237392	2.244463
C	0.191711	5.178143	0.481028
C	-1.214043	6.388290	1.995975
C	-0.148189	6.367483	1.109280
H	1.125564	-2.633865	-1.712978
H	0.680416	-2.673655	1.343383
H	1.325142	-5.702246	1.314543
H	2.716077	-5.485522	0.254254
H	2.378360	-4.317310	1.527863
H	-0.368270	-5.781722	-0.597512
H	-0.288872	-4.576174	-1.880296
H	1.016802	-5.740894	-1.684687
H	3.173586	-2.452224	0.627398
H	-3.532663	-2.341774	0.097541
H	-3.498321	-1.849745	1.793103
H	-2.328633	0.422888	2.331502
H	-3.673122	-0.660454	-1.591061
H	-3.712513	1.729358	-2.216563
H	-3.059056	3.457673	-0.592077
H	-0.244052	3.091754	0.240725
H	-2.782095	5.247697	2.931031
H	1.027253	5.147106	-0.205574
H	-1.487204	7.309003	2.494517
H	0.416760	7.268602	0.913316

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	1.717809
Cl2	C13	1.720306
O3	C14	1.429879
O3	C12	1.334466
O4	C12	1.202078
O5	C21	1.364598
O5	C18	1.363080
C6	C7	1.500985
C6	C10	1.509369
C6	C8	1.513829
C6	C9	1.510980
C7	H27	1.083715
C7	C8	1.516088
C7	C11	1.467203
C8	H28	1.084428
C8	C12	1.481671
C9	H30	1.091127
C9	H29	1.090905
C9	H31	1.089495
C10	H32	1.091701
C10	H34	1.091318
C10	H33	1.086925
C11	C13	1.327528
C11	H35	1.083038
C14	C15	1.501829
C14	H37	1.089942
C14	H36	1.091148
C15	C16	1.390691
C15	C17	1.387794
C16	H38	1.083576
C16	C18	1.385271
C17	C19	1.387109
C17	H39	1.081685
C18	C20	1.390435
C19	C20	1.384529
C19	H40	1.081813
C20	H41	1.082284
C21	C23	1.387586
C21	C22	1.389753
C22	H42	1.082574
C22	C24	1.386028
C23	C25	1.386292
C23	H43	1.082055
C24	C26	1.387358
C24	H44	1.081904
C25	H45	1.082069
C25	C26	1.386617
C26	H46	1.081473

Total SCF energy

	Value	Units
Total Energy	-1958.42676460	Eh
Nuclear Repulsion	2457.03109828	Eh
Electronic Energy	-4415.45786288	Eh
One Electron Energy	-7567.35708743	Eh
Two Electron Energy	3151.89922454	Eh
Potential Energy	-3911.05064533	Eh
Kinetic Energy	1952.62388073	Eh
Virial Ratio	2.00297184
Dispersion correction	-0.021287189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.63557	21.36037	-0.27520
y	-7.11268	6.74179	-0.37089
z	10.06105	-9.53377	0.52727
μ [Debye]			1.78164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4267646	Eh
Final Single Point Energy	-1958.44805179
Nuclear Repulsion	2457.03109828	Eh
Dispersion correction	-0.021287189	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License