Permethrin_trans_CONF21_water

Title:	Permethrin_trans_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417745
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_CONF21_water
Cl	1.261318	0.422259	1.908857
Cl	4.131048	0.590711	1.654184
O	-1.422310	-1.945627	0.115012
O	-1.137516	-3.615555	1.566485
O	-1.965837	2.964103	-0.583393
C	1.272251	-2.928811	-1.061326
C	1.364661	-1.630729	-0.336197
C	0.740194	-2.825102	0.360548
C	2.512825	-3.773070	-1.219277
C	0.330659	-3.031538	-2.236202
C	2.635920	-1.069622	0.163194
C	-0.686846	-2.850778	0.741495
C	2.674394	-0.144979	1.112524
C	-2.788089	-1.757331	0.493511
C	-3.227439	-0.449647	-0.098703
C	-2.378610	0.651162	-0.041796
C	-4.480359	-0.323301	-0.685726
C	-2.770789	1.855104	-0.606898
C	-4.878224	0.899846	-1.209831
C	-4.024605	1.991392	-1.188534
C	-0.601072	2.809779	-0.676536
C	-0.023712	1.956295	-1.609854
C	0.187236	3.581042	0.163018
C	1.358376	1.868129	-1.679960
C	1.569813	3.490639	0.072891
C	2.160531	2.630680	-0.840830
H	0.652579	-0.875213	-0.656113
H	1.357260	-3.323949	1.099206
H	3.100421	-3.432863	-2.073986
H	3.155504	-3.748665	-0.339178
H	2.241726	-4.814459	-1.399200
H	-0.502315	-2.334696	-2.181175
H	0.874279	-2.813538	-3.156997
H	-0.074216	-4.040890	-2.324707
H	3.573145	-1.388837	-0.277407
H	-3.401761	-2.580816	0.123287
H	-2.872970	-1.734716	1.582528
H	-1.409409	0.567335	0.433448
H	-5.142814	-1.177944	-0.739743
H	-5.854999	0.998365	-1.664504
H	-4.323638	2.937477	-1.621279
H	-0.638995	1.362157	-2.273784
H	-0.277076	4.243529	0.882536
H	1.808616	1.197652	-2.400437
H	2.184911	4.090077	0.731019
H	3.237716	2.551765	-0.898664

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	1.718339
Cl2	C13	1.719441
O3	C14	1.429709
O3	C12	1.323891
O4	C12	1.211856
O5	C21	1.376617
O5	C18	1.370540
C6	C7	1.489755
C6	C8	1.521698
C6	C10	1.509133
C6	C9	1.508889
C7	C11	1.476595
C7	C8	1.517214
C7	H27	1.086375
C8	H28	1.084082
C8	C12	1.477235
C9	H31	1.091035
C9	H29	1.091576
C9	H30	1.090049
C10	H33	1.091288
C10	H32	1.087411
C10	H34	1.091123
C11	C13	1.325772
C11	H35	1.083706
C14	H37	1.092554
C14	H36	1.091690
C14	C15	1.501261
C15	C17	1.389377
C15	C16	1.391233
C16	H38	1.082698
C16	C18	1.386586
C17	H39	1.082672
C17	C19	1.388910
C18	C20	1.388859
C19	C20	1.385854
C19	H40	1.081907
C20	H41	1.082481
C21	C23	1.386047
C21	C22	1.390274
C22	H42	1.082763
C22	C24	1.386671
C23	C25	1.388458
C23	H43	1.082673
C24	H44	1.082286
C24	C26	1.388912
C25	H45	1.082037
C25	C26	1.386854
C26	H46	1.081619

Solvation input


CPCM Dielectric	-0.03038271Eh
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	-1958.43237862	Eh
Nuclear Repulsion	2716.64007357	Eh
Electronic Energy	-4675.07245219	Eh
One Electron Energy	-8086.55777680	Eh
Two Electron Energy	3411.48532461	Eh
Potential Energy	-3911.00028812	Eh
Kinetic Energy	1952.56790950	Eh
Virial Ratio	2.00300346
Dispersion correction	-0.029757364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.79118	10.25404	0.46286
y	-14.47379	14.15375	-0.32004
z	-20.93765	19.22870	-1.70895
μ [Debye]			4.57325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43237862	Eh
Final Single Point Energy	-1958.46213598
CPCM Dielectric	-0.03038271	Eh
Nuclear Repulsion	2716.64007357	Eh
Dispersion correction	-0.029757364	Eh

Report data

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