Permethrin_trans_CONF157_water

Title:	Permethrin_trans_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410939
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_CONF157_water
Cl	5.090540	-3.318413	-0.289599
Cl	4.472409	-6.101966	-0.726635
O	-0.972403	-1.797042	0.984998
O	0.905822	-0.619385	0.704468
O	-1.860456	4.056143	1.529394
C	0.978042	-2.410749	-1.900213
C	2.034102	-2.837775	-0.919679
C	0.599150	-2.691344	-0.458572
C	0.456909	-3.386577	-2.926927
C	1.024569	-0.991945	-2.412797
C	2.617601	-4.184055	-0.942538
C	0.234523	-1.594125	0.456927
C	3.884942	-4.482259	-0.687229
C	-1.516459	-0.754342	1.795550
C	-1.861183	0.471428	0.996022
C	-1.726381	1.719441	1.588267
C	-2.353805	0.377172	-0.302455
C	-2.076840	2.865720	0.888202
C	-2.686486	1.531128	-0.996068
C	-2.551713	2.783454	-0.414090
C	-2.661419	5.141476	1.270647
C	-4.045427	5.036684	1.203560
C	-2.036160	6.373305	1.145647
C	-4.800479	6.181886	0.996238
C	-2.805495	7.512632	0.952656
C	-4.187796	7.422190	0.869756
H	2.698231	-2.043196	-0.599340
H	0.043521	-3.609936	-0.307591
H	1.142357	-3.448710	-3.773888
H	0.316192	-4.391964	-2.533083
H	-0.507819	-3.047619	-3.307297
H	1.551659	-0.968416	-3.367844
H	0.016241	-0.609642	-2.583730
H	1.537393	-0.306000	-1.742691
H	1.962326	-5.015365	-1.173334
H	-2.414820	-1.189541	2.232888
H	-0.838402	-0.507626	2.614688
H	-1.336743	1.805638	2.596001
H	-2.475188	-0.585347	-0.782273
H	-3.056989	1.458429	-2.010057
H	-2.808106	3.671603	-0.976716
H	-4.535927	4.077782	1.313616
H	-0.957274	6.440971	1.204967
H	-5.878101	6.100373	0.941258
H	-2.316242	8.473288	0.858768
H	-4.784237	8.310720	0.712085

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	1.722241
Cl2	C13	1.723404
O3	C12	1.332931
O3	C14	1.428361
O4	C12	1.209147
O5	C21	1.373477
O5	C18	1.369327
C6	C8	1.516780
C6	C10	1.509275
C6	C9	1.509292
C6	C7	1.503017
C7	C8	1.514315
C7	C11	1.467468
C7	H27	1.083993
C8	C12	1.474782
C8	H28	1.084126
C9	H29	1.091349
C9	H31	1.090997
C9	H30	1.088907
C10	H34	1.087452
C10	H32	1.091097
C10	H33	1.091833
C11	C13	1.326748
C11	H35	1.083387
C14	C15	1.503526
C14	H36	1.089823
C14	H37	1.091612
C15	C16	1.387971
C15	C17	1.391978
C16	C18	1.388117
C16	H38	1.083871
C17	H39	1.082313
C17	C19	1.386863
C18	C20	1.388610
C19	C20	1.387509
C19	H40	1.082003
C20	H41	1.082171
C21	C23	1.387075
C21	C22	1.389590
C22	C24	1.387290
C22	H42	1.082680
C23	C25	1.388232
C23	H43	1.082632
C24	C26	1.389148
C24	H44	1.082098
C25	C26	1.387735
C25	H45	1.082148
C26	H46	1.081706

Solvation input


CPCM Dielectric	-0.03263496Eh
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	-1958.43617712	Eh
Nuclear Repulsion	2398.40040224	Eh
Electronic Energy	-4356.83657935	Eh
One Electron Energy	-7450.86926127	Eh
Two Electron Energy	3094.03268192	Eh
Potential Energy	-3910.99211744	Eh
Kinetic Energy	1952.55594032	Eh
Virial Ratio	2.00301156
Dispersion correction	-0.022141048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.24476	31.98245	-2.26232
y	26.53471	-26.82604	-0.29133
z	-8.90560	7.94863	-0.95696
μ [Debye]			6.28741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43617712	Eh
Final Single Point Energy	-1958.45831817
CPCM Dielectric	-0.03263496	Eh
Nuclear Repulsion	2398.40040224	Eh
Dispersion correction	-0.022141048	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License