Permethrin_cis_CONF16_gas

Title:	Permethrin_cis_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418176
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_CONF16_gas
Cl	-3.808568	-1.190625	-0.082782
Cl	-2.074161	-1.544443	-2.355119
O	0.629858	2.334998	-0.555472
O	1.281001	2.790838	1.530201
O	2.467584	-2.319183	0.036399
C	-2.237464	2.733861	0.513647
C	-1.981758	1.254773	0.595211
C	-0.981469	2.234534	1.193670
C	-3.291790	3.295268	1.439224
C	-2.199609	3.437158	-0.820888
C	-1.719868	0.436666	-0.597550
C	0.415746	2.480396	0.760210
C	-2.437960	-0.622220	-0.950917
C	1.974304	2.452434	-1.009003
C	2.814958	1.258078	-0.646282
C	2.231662	0.010626	-0.486378
C	4.190575	1.394298	-0.507958
C	3.014343	-1.085927	-0.151737
C	4.969409	0.285015	-0.217056
C	4.389472	-0.958997	-0.025426
C	1.231233	-2.399152	0.619149
C	0.936357	-1.706789	1.788007
C	0.283491	-3.217961	0.026219
C	-0.317549	-1.845537	2.360211
C	-0.965123	-3.354612	0.615069
C	-1.271640	-2.669808	1.780485
H	-2.552528	0.734097	1.356095
H	-1.021027	2.275678	2.275877
H	-4.281526	3.216935	0.986411
H	-3.321652	2.767331	2.392953
H	-3.101987	4.349250	1.649501
H	-3.187705	3.389097	-1.281030
H	-1.948354	4.490820	-0.689025
H	-1.491672	3.014544	-1.526445
H	-0.907257	0.703854	-1.256945
H	1.889401	2.542443	-2.093156
H	2.431534	3.369220	-0.630535
H	1.163371	-0.118534	-0.599862
H	4.654166	2.367190	-0.613867
H	6.040278	0.394497	-0.108156
H	4.988942	-1.822123	0.231467
H	1.676764	-1.062822	2.245664
H	0.525708	-3.740475	-0.889692
H	-0.545375	-1.306830	3.270766
H	-1.706726	-3.989084	0.148155
H	-2.249418	-2.772752	2.230197

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	1.719101
Cl2	C13	1.718903
O3	C12	1.340897
O3	C14	1.423733
O4	C12	1.199136
O5	C21	1.369144
O5	C18	1.362080
C6	C7	1.503243
C6	C10	1.508988
C6	C8	1.513037
C6	C9	1.511117
C7	C8	1.522716
C7	H27	1.084355
C7	C11	1.469886
C8	H28	1.083711
C8	C12	1.483424
C9	H29	1.091216
C9	H31	1.091384
C9	H30	1.090508
C10	H33	1.091201
C10	H34	1.085167
C10	H32	1.091043
C11	H35	1.080059
C11	C13	1.327315
C14	H37	1.092151
C14	H36	1.091191
C14	C15	1.504909
C15	C17	1.389249
C15	C16	1.386341
C16	C18	1.388165
C16	H38	1.082038
C17	C19	1.386259
C17	H39	1.082891
C18	C20	1.386739
C19	H40	1.081945
C19	C20	1.385862
C20	H41	1.081825
C21	C23	1.385723
C21	C22	1.390161
C22	C24	1.385261
C22	H42	1.082749
C23	H43	1.081935
C23	C25	1.387247
C24	C26	1.387730
C24	H44	1.082229
C25	H45	1.081914
C25	C26	1.386039
C26	H46	1.081151

Total SCF energy

	Value	Units
Total Energy	-1958.41963059	Eh
Nuclear Repulsion	2736.20114654	Eh
Electronic Energy	-4694.62077713	Eh
One Electron Energy	-8125.54672605	Eh
Two Electron Energy	3430.92594893	Eh
Potential Energy	-3911.04450669	Eh
Kinetic Energy	1952.62487610	Eh
Virial Ratio	2.00296767
Dispersion correction	-0.030190374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.54960	-6.97801	-0.42841
y	21.02804	-20.27597	0.75207
z	9.43960	-9.65228	-0.21267
μ [Debye]			2.26545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.41963059	Eh
Final Single Point Energy	-1958.44982097
Nuclear Repulsion	2736.20114654	Eh
Dispersion correction	-0.030190374	Eh

Report data

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