Permethrin_trans_CONF12_water

Title:	Permethrin_trans_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410950
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_CONF12_water
Cl	2.084658	0.040338	-2.648203
Cl	4.366775	0.557391	-0.961454
O	-1.744969	-1.867369	1.387798
O	-1.574063	-2.414990	-0.771659
O	-2.269811	3.126509	0.240002
C	1.235255	-3.494428	0.168145
C	1.379894	-2.183253	-0.541547
C	0.386256	-2.316708	0.602783
C	2.281356	-3.938055	1.161841
C	0.634493	-4.644191	-0.601399
C	2.557350	-1.325107	-0.370282
C	-1.055250	-2.219162	0.303167
C	2.941820	-0.377998	-1.215735
C	-3.144812	-1.606775	1.225930
C	-3.387971	-0.366518	0.413884
C	-2.698228	0.800588	0.727024
C	-4.294882	-0.374264	-0.637549
C	-2.904441	1.943373	-0.031340
C	-4.514301	0.784873	-1.369637
C	-3.814412	1.945231	-1.081221
C	-1.010117	3.106187	0.791912
C	0.017708	2.361841	0.226077
C	-0.783214	3.901512	1.903351
C	1.281543	2.417542	0.793550
C	0.490184	3.954917	2.454786
C	1.524539	3.210580	1.907089
H	0.919243	-2.151312	-1.522384
H	0.681541	-1.871822	1.545913
H	1.863901	-4.696019	1.826030
H	3.136129	-4.381062	0.647878
H	2.647169	-3.126608	1.789307
H	1.434750	-5.224751	-1.063044
H	0.085742	-5.312132	0.064140
H	-0.037171	-4.327855	-1.395565
H	3.172621	-1.467513	0.509415
H	-3.652811	-2.468788	0.789764
H	-3.514664	-1.482244	2.243198
H	-2.004264	0.812737	1.558845
H	-4.824216	-1.284623	-0.888852
H	-5.219486	0.780004	-2.190262
H	-3.969565	2.844351	-1.663713
H	-0.157138	1.748171	-0.648452
H	-1.594330	4.476777	2.330406
H	2.084938	1.841638	0.355638
H	0.667635	4.577112	3.321242
H	2.514322	3.249137	2.341504

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	1.720958
Cl2	C13	1.723400
O3	C12	1.332627
O3	C14	1.433063
O4	C12	1.209449
O5	C21	1.375444
O5	C18	1.369742
C6	C8	1.515498
C6	C7	1.497920
C6	C10	1.508333
C6	C9	1.509491
C7	C8	1.521387
C7	H27	1.084094
C7	C11	1.467020
C8	H28	1.083795
C8	C12	1.475542
C9	H31	1.089027
C9	H30	1.091352
C9	H29	1.090837
C10	H33	1.090970
C10	H32	1.091136
C10	H34	1.087153
C11	H35	1.082915
C11	C13	1.326508
C14	C15	1.502259
C14	H37	1.089556
C14	H36	1.091499
C15	C17	1.388546
C15	C16	1.391380
C16	H38	1.083356
C16	C18	1.386938
C17	C19	1.388415
C17	H39	1.082636
C18	C20	1.389353
C19	C20	1.385445
C19	H40	1.082005
C20	H41	1.082491
C21	C23	1.385397
C21	C22	1.389476
C22	H42	1.082572
C22	C24	1.386509
C23	H43	1.082227
C23	C25	1.388695
C24	C26	1.388498
C24	H44	1.081146
C25	C26	1.387047
C25	H45	1.081370
C26	H46	1.081607

Solvation input


CPCM Dielectric	-0.03068235Eh
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	-1958.43599962	Eh
Nuclear Repulsion	2624.69215986	Eh
Electronic Energy	-4583.12815948	Eh
One Electron Energy	-7903.44643045	Eh
Two Electron Energy	3320.31827097	Eh
Potential Energy	-3911.01089703	Eh
Kinetic Energy	1952.57489741	Eh
Virial Ratio	2.00300173
Dispersion correction	-0.025398078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.27855	13.61182	0.33327
y	-17.37230	16.16086	-1.21144
z	15.10814	-13.37945	1.72869
μ [Debye]			5.43196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43599962	Eh
Final Single Point Energy	-1958.46139769
CPCM Dielectric	-0.03068235	Eh
Nuclear Repulsion	2624.69215986	Eh
Dispersion correction	-0.025398078	Eh

Report data

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