Permethrin_trans_CONF9_water

Title:	Permethrin_trans_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417691
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_CONF9_water
Cl	2.797308	0.383700	-2.139915
Cl	4.460531	0.872378	0.163786
O	-1.841653	-2.137978	0.763155
O	-1.176395	-2.372805	-1.362821
O	-2.078757	2.811780	-0.337657
C	1.460068	-3.409489	0.023266
C	1.628132	-1.994672	-0.443182
C	0.430509	-2.369926	0.416033
C	2.308505	-3.939319	1.154281
C	1.149637	-4.458457	-1.015874
C	2.654141	-1.102921	0.108065
C	-0.915443	-2.303940	-0.184345
C	3.213761	-0.087260	-0.537707
C	-3.200318	-1.959072	0.378092
C	-3.555262	-0.511670	0.159057
C	-2.593591	0.481148	0.030650
C	-4.904890	-0.175330	0.081088
C	-2.987127	1.800423	-0.166789
C	-5.281687	1.141198	-0.127842
C	-4.327727	2.141729	-0.246910
C	-0.853320	2.740083	0.283390
C	0.271640	2.997709	-0.484605
C	-0.743024	2.475486	1.642860
C	1.522525	3.000172	0.118126
C	0.514098	2.468278	2.229248
C	1.649557	2.730868	1.473390
H	1.387969	-1.838583	-1.488674
H	0.473550	-2.063973	1.454734
H	3.294442	-4.231484	0.789206
H	2.446421	-3.220531	1.960721
H	1.839527	-4.824500	1.586660
H	2.080157	-4.920862	-1.349309
H	0.523316	-5.247269	-0.595956
H	0.651067	-4.060746	-1.896253
H	2.997577	-1.283567	1.119689
H	-3.438129	-2.550252	-0.508348
H	-3.790537	-2.360522	1.201569
H	-1.537779	0.251884	0.088640
H	-5.660465	-0.944130	0.188405
H	-6.331102	1.398621	-0.183559
H	-4.620549	3.172629	-0.398310
H	0.170060	3.200351	-1.543122
H	-1.623357	2.279215	2.241887
H	2.399605	3.205687	-0.480620
H	0.603133	2.260721	3.287520
H	2.625344	2.725592	1.939429

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	1.721135
Cl2	C13	1.722624
O3	C14	1.423465
O3	C12	1.335352
O4	C12	1.208985
O5	C18	1.370100
O5	C21	1.375695
C6	C7	1.499175
C6	C9	1.509887
C6	C10	1.508812
C6	C8	1.514909
C7	H27	1.084018
C7	C11	1.466897
C7	C8	1.520976
C8	H28	1.083679
C8	C12	1.475261
C9	H30	1.089047
C9	H29	1.091197
C9	H31	1.091072
C10	H32	1.091267
C10	H34	1.087112
C10	H33	1.091253
C11	H35	1.083496
C11	C13	1.327314
C14	C15	1.506298
C14	H37	1.089787
C14	H36	1.091707
C15	C16	1.388160
C15	C17	1.393090
C16	C18	1.390805
C16	H38	1.081972
C17	H39	1.083265
C17	C19	1.385234
C18	C20	1.385683
C19	H40	1.081962
C19	C20	1.387544
C20	H41	1.082322
C21	C23	1.389365
C21	C22	1.386262
C22	H42	1.082516
C22	C24	1.388526
C23	H43	1.082747
C23	C25	1.387176
C24	H44	1.081667
C24	C26	1.387589
C25	C26	1.389080
C25	H45	1.082103
C26	H46	1.081379

Solvation input


CPCM Dielectric	-0.03087016Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.43610344	Eh
Nuclear Repulsion	2644.88109880	Eh
Electronic Energy	-4603.31720223	Eh
One Electron Energy	-7943.89769798	Eh
Two Electron Energy	3340.58049575	Eh
Potential Energy	-3910.98168214	Eh
Kinetic Energy	1952.54557871	Eh
Virial Ratio	2.00301684
Dispersion correction	-0.026204273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.78371	15.66609	-0.11761
y	-19.34271	17.89587	-1.44685
z	10.37096	-8.51791	1.85305
μ [Debye]			5.98323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43610344	Eh
Final Single Point Energy	-1958.46230771
CPCM Dielectric	-0.03087016	Eh
Nuclear Repulsion	2644.8810988	Eh
Dispersion correction	-0.026204273	Eh

Report data

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