Permethrin_cis_CONF283_gas

Title:	Permethrin_cis_CONF283_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411322
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_CONF283_gas
Cl	-5.876825	1.903217	-1.220238
Cl	-4.811221	3.193461	-3.565434
O	0.558347	1.163470	-0.189693
O	-0.269054	2.835180	-1.413298
O	2.637431	-3.371904	0.428088
C	-2.308575	3.058111	0.959347
C	-2.983979	2.198189	-0.068438
C	-1.562502	1.877686	0.374056
C	-2.766771	2.889285	2.388833
C	-1.918113	4.477196	0.629210
C	-3.301175	2.688145	-1.417681
C	-0.392234	2.039051	-0.517944
C	-4.500518	2.603468	-1.980842
C	1.757374	1.184134	-0.963037
C	2.692187	0.148139	-0.413109
C	2.251702	-1.150205	-0.185793
C	4.017984	0.473810	-0.159131
C	3.133325	-2.112626	0.281708
C	4.894982	-0.496156	0.303367
C	4.465269	-1.793009	0.525943
C	3.156048	-4.209458	1.373709
C	3.318787	-3.810918	2.694911
C	3.465588	-5.503774	0.984955
C	3.800351	-4.720245	3.623256
C	3.937356	-6.406299	1.926094
C	4.112162	-6.018547	3.245677
H	-3.712589	1.501895	0.330804
H	-1.480867	1.017541	1.028228
H	-3.059112	1.861777	2.607935
H	-1.973618	3.164655	3.086064
H	-3.627223	3.528721	2.591953
H	-2.772470	5.134766	0.796564
H	-1.112392	4.809834	1.285889
H	-1.586029	4.618625	-0.394596
H	-2.519031	3.151693	-2.003039
H	1.521856	0.975667	-2.010741
H	2.216760	2.174760	-0.927733
H	1.221632	-1.428523	-0.369916
H	4.368795	1.485182	-0.321666
H	5.928826	-0.240778	0.494289
H	5.159208	-2.543648	0.880620
H	3.068031	-2.801998	2.996828
H	3.329158	-5.797108	-0.047567
H	3.925545	-4.410765	4.652453
H	4.175504	-7.416640	1.621157
H	4.484083	-6.723519	3.976518

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	1.721363
Cl2	C13	1.719174
O3	C14	1.426939
O3	C12	1.333415
O4	C12	1.204431
O5	C21	1.365525
O5	C18	1.361293
C6	C9	1.510588
C6	C10	1.508394
C6	C7	1.500659
C6	C8	1.514131
C7	C11	1.470077
C7	C8	1.522866
C7	H27	1.084017
C8	H28	1.083723
C8	C12	1.480280
C9	H31	1.091107
C9	H30	1.091353
C9	H29	1.090524
C10	H32	1.091023
C10	H34	1.085569
C10	H33	1.091358
C11	H35	1.081328
C11	C13	1.327684
C14	C15	1.499861
C14	H37	1.092530
C14	H36	1.093897
C15	C17	1.388634
C15	C16	1.389747
C16	C18	1.386388
C16	H38	1.082777
C17	H39	1.082755
C17	C19	1.387034
C18	C20	1.391359
C19	C20	1.384204
C19	H40	1.081898
C20	H41	1.082038
C21	C23	1.386434
C21	C22	1.389566
C22	H42	1.082567
C22	C24	1.385859
C23	C25	1.386672
C23	H43	1.082016
C24	H44	1.081988
C24	C26	1.387581
C25	C26	1.386437
C25	H45	1.081892
C26	H46	1.081406

Total SCF energy

	Value	Units
Total Energy	-1958.42574659	Eh
Nuclear Repulsion	2371.67838423	Eh
Electronic Energy	-4330.10413082	Eh
One Electron Energy	-7396.40290156	Eh
Two Electron Energy	3066.29877074	Eh
Potential Energy	-3911.03361307	Eh
Kinetic Energy	1952.60786648	Eh
Virial Ratio	2.00297954
Dispersion correction	-0.020630642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.30841	-30.25314	1.05527
y	-6.61316	6.20882	-0.40434
z	25.61685	-24.33468	1.28217
μ [Debye]			4.34420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42574659	Eh
Final Single Point Energy	-1958.44637723
Nuclear Repulsion	2371.67838423	Eh
Dispersion correction	-0.020630642	Eh

Report data

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