Permethrin_trans_CONF13_water

Title:	Permethrin_trans_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417765
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_CONF13_water
Cl	2.013735	0.300066	-2.566426
Cl	4.282361	0.754963	-0.846160
O	-1.692404	-2.029890	1.323285
O	-1.546125	-2.498300	-0.856378
O	-2.163944	2.993540	0.313463
C	1.323624	-3.502342	-0.077530
C	1.399700	-2.120070	-0.650406
C	0.433851	-2.416120	0.489952
C	2.408902	-3.996128	0.849265
C	0.761950	-4.594726	-0.953454
C	2.542721	-1.233161	-0.408792
C	-1.013459	-2.331704	0.216476
C	2.888089	-0.204295	-1.172383
C	-3.092897	-1.756393	1.184504
C	-3.328428	-0.491175	0.409277
C	-2.632396	0.661459	0.761742
C	-4.218542	-0.466128	-0.655595
C	-2.805530	1.820651	0.020355
C	-4.410959	0.710783	-1.366576
C	-3.698260	1.853980	-1.044729
C	-0.946474	2.987518	0.950467
C	-0.768450	3.907852	1.972901
C	0.090921	2.148665	0.559703
C	0.460806	3.990023	2.612463
C	1.308008	2.230765	1.220223
C	1.500148	3.147147	2.245937
H	0.918194	-2.007761	-1.615133
H	0.727483	-2.053740	1.468171
H	3.277478	-4.331466	0.280019
H	2.741307	-3.241354	1.560548
H	2.043769	-4.846183	1.427540
H	0.245758	-5.346215	-0.353854
H	0.072058	-4.229866	-1.710096
H	1.581048	-5.094606	-1.472954
H	3.165950	-1.426334	0.455822
H	-3.610953	-2.600914	0.726820
H	-3.451614	-1.659975	2.208615
H	-1.955734	0.643993	1.607178
H	-4.753190	-1.365011	-0.935287
H	-5.104026	0.733258	-2.197135
H	-3.830157	2.766287	-1.612317
H	-1.584104	4.559236	2.260118
H	-0.040778	1.437885	-0.246798
H	0.599887	4.713940	3.404589
H	2.113854	1.571305	0.928373
H	2.454773	3.204937	2.751285

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	1.721113
Cl2	C13	1.723540
O3	C14	1.433681
O3	C12	1.333073
O4	C12	1.209340
O5	C18	1.368654
O5	C21	1.374061
C6	C7	1.498216
C6	C10	1.508650
C6	C8	1.514467
C6	C9	1.510166
C7	H27	1.084048
C7	C8	1.523459
C7	C11	1.466793
C8	H28	1.083721
C8	C12	1.475338
C9	H29	1.091291
C9	H31	1.091017
C9	H30	1.089082
C10	H32	1.091197
C10	H34	1.091184
C10	H33	1.087005
C11	H35	1.083184
C11	C13	1.326995
C14	C15	1.502408
C14	H37	1.089393
C14	H36	1.091363
C15	C16	1.391854
C15	C17	1.388122
C16	C18	1.386851
C16	H38	1.083023
C17	H39	1.082620
C17	C19	1.388394
C18	C20	1.390137
C19	H40	1.081977
C19	C20	1.385072
C20	H41	1.082523
C21	C22	1.387112
C21	C23	1.390165
C22	H42	1.082629
C22	C24	1.388115
C23	H43	1.083050
C23	C25	1.387201
C24	C26	1.387448
C24	H44	1.082064
C25	C26	1.388799
C25	H45	1.081412
C26	H46	1.081677

Solvation input


CPCM Dielectric	-0.03084998Eh
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	-1958.43565627	Eh
Nuclear Repulsion	2634.90203468	Eh
Electronic Energy	-4593.33769095	Eh
One Electron Energy	-7923.80724860	Eh
Two Electron Energy	3330.46955764	Eh
Potential Energy	-3910.99705799	Eh
Kinetic Energy	1952.56140172	Eh
Virial Ratio	2.00300849
Dispersion correction	-0.025787272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.26367	12.63207	0.36841
y	-18.79278	17.53906	-1.25372
z	13.52923	-11.88696	1.64227
μ [Debye]			5.33450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43565627	Eh
Final Single Point Energy	-1958.46144354
CPCM Dielectric	-0.03084998	Eh
Nuclear Repulsion	2634.90203468	Eh
Dispersion correction	-0.025787272	Eh

Report data

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