Permethrin_cis_CONF106_gas

Title:	Permethrin_cis_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411390
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF106_gas
Cl	-1.682815	-1.267841	-0.588365
Cl	-2.875436	-0.537261	-3.120781
O	0.988730	2.260317	0.276125
O	-0.438818	2.713147	-1.395284
O	2.609746	-2.546891	0.187235
C	-2.580340	2.919038	0.841971
C	-2.561717	1.500206	0.385029
C	-1.257782	2.184184	0.790370
C	-3.113468	3.172378	2.233494
C	-2.894150	4.039664	-0.118662
C	-2.823485	1.115740	-1.015637
C	-0.231939	2.430897	-0.245657
C	-2.507033	-0.073328	-1.509074
C	2.121554	2.270790	-0.586520
C	2.966798	1.066287	-0.286884
C	2.370145	-0.183812	-0.174493
C	4.343356	1.185334	-0.150127
C	3.150150	-1.298579	0.093503
C	5.117624	0.060119	0.093836
C	4.527140	-1.184775	0.228747
C	1.451908	-2.737985	0.881922
C	0.578135	-3.702607	0.399968
C	1.160214	-2.047724	2.052678
C	-0.586749	-3.982130	1.097460
C	-0.013858	-2.330149	2.733234
C	-0.892347	-3.295117	2.263178
H	-2.887299	0.761398	1.111354
H	-0.851433	1.874808	1.745874
H	-2.886463	2.351953	2.915550
H	-2.684932	4.082795	2.655392
H	-4.197942	3.292846	2.211631
H	-2.506835	3.881252	-1.120774
H	-3.975827	4.172096	-0.186528
H	-2.473085	4.976884	0.248587
H	-3.315825	1.816375	-1.676989
H	1.805468	2.274589	-1.631568
H	2.684266	3.190217	-0.408021
H	1.298430	-0.294538	-0.291080
H	4.813631	2.157702	-0.229247
H	6.189821	0.156781	0.201192
H	5.120345	-2.065245	0.437292
H	0.817363	-4.228598	-0.514762
H	1.841288	-1.298418	2.434622
H	-1.264453	-4.735095	0.717599
H	-0.236765	-1.792294	3.645518
H	-1.805593	-3.511078	2.800617

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	1.718692
Cl2	C13	1.717135
O3	C14	1.423923
O3	C12	1.338427
O4	C12	1.201710
O5	C18	1.363490
O5	C21	1.363707
C6	C8	1.513880
C6	C9	1.511537
C6	C10	1.509005
C6	C7	1.490714
C7	H27	1.085997
C7	C11	1.475873
C7	C8	1.527211
C8	H28	1.083430
C8	C12	1.478707
C9	H29	1.090793
C9	H31	1.091364
C9	H30	1.091100
C10	H32	1.085972
C10	H33	1.091865
C10	H34	1.091123
C11	C13	1.325709
C11	H35	1.081977
C14	H37	1.092636
C14	C15	1.501681
C14	H36	1.091810
C15	C16	1.389739
C15	C17	1.388448
C16	H38	1.083709
C16	C18	1.386699
C17	H39	1.083013
C17	C19	1.387486
C18	C20	1.388288
C19	H40	1.081885
C19	C20	1.384425
C20	H41	1.081948
C21	C22	1.387896
C21	C23	1.390041
C22	H42	1.081955
C22	C24	1.386212
C23	C25	1.386133
C23	H43	1.082221
C24	H44	1.081912
C24	C26	1.387183
C25	H45	1.082237
C25	C26	1.387032
C26	H46	1.081433

Total SCF energy

	Value	Units
Total Energy	-1958.42232444	Eh
Nuclear Repulsion	2668.85654780	Eh
Electronic Energy	-4627.27887224	Eh
One Electron Energy	-7991.24170981	Eh
Two Electron Energy	3363.96283756	Eh
Potential Energy	-3911.04568546	Eh
Kinetic Energy	1952.62336102	Eh
Virial Ratio	2.00296983
Dispersion correction	-0.026105967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.57194	-2.66615	-0.09420
y	18.24808	-17.59186	0.65622
z	19.55328	-18.47846	1.07482
μ [Debye]			3.20985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42232444	Eh
Final Single Point Energy	-1958.44843041
Nuclear Repulsion	2668.8565478	Eh
Dispersion correction	-0.026105967	Eh

Report data

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