Cypermethrin_CONF10_water

Title:	Cypermethrin_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456908
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF10_water
Cl	-2.538090	-0.118943	1.086654
Cl	-4.139994	-0.241436	-1.305892
O	1.829204	-1.759875	0.485587
O	2.607629	-2.124874	-1.573546
O	0.585832	2.945725	-1.015880
N	2.932965	-0.592384	3.362798
C	-0.388866	-3.802149	-0.330573
C	-0.838925	-2.374936	-0.246193
C	0.371668	-2.734071	-1.091820
C	0.189858	-4.428986	0.913440
C	-1.153076	-4.783953	-1.184667
C	-2.026273	-1.842807	-0.922866
C	1.708817	-2.206810	-0.772912
C	-2.791786	-0.872104	-0.438324
C	2.974392	-0.976149	0.778203
C	2.945011	0.365207	0.077319
C	2.940211	-0.777277	2.227690
C	1.738821	1.039218	-0.079160
C	4.130362	0.904487	-0.398399
C	1.735780	2.264299	-0.731492
C	4.110496	2.137766	-1.033686
C	2.918676	2.822121	-1.201610
C	-0.461591	3.007709	-0.129724
C	-0.281712	3.085821	1.244928
C	-1.732541	3.075467	-0.684783
C	-1.394829	3.236495	2.061562
C	-2.831701	3.241825	0.143426
C	-2.669059	3.322517	1.519080
H	-0.601710	-1.899389	0.697196
H	0.213108	-2.764257	-2.163896
H	0.661249	-3.710991	1.580861
H	0.928935	-5.188225	0.653190
H	-0.605294	-4.921697	1.475236
H	-2.024206	-5.156966	-0.643710
H	-0.522538	-5.639990	-1.429150
H	-1.499064	-4.354595	-2.123799
H	-2.281393	-2.236937	-1.899306
H	3.900428	-1.509790	0.539621
H	0.812199	0.612646	0.287108
H	5.060222	0.363130	-0.280517
H	5.029805	2.567028	-1.408216
H	2.898394	3.779666	-1.705787
H	0.707343	3.042084	1.682815
H	-1.854776	3.013151	-1.758607
H	-1.256281	3.296841	3.133123
H	-3.820127	3.300801	-0.292595
H	-3.528486	3.445502	2.164253

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	C14	1.719643
Cl2	C14	1.722812
O3	C13	1.340919
O3	C15	1.418205
O4	C13	1.206479
O5	C20	1.366601
O5	C23	1.373393
N6	C17	1.150090
C7	C10	1.508448
C7	C8	1.498870
C7	C11	1.509116
C7	C9	1.516146
C8	H29	1.082774
C8	C12	1.466575
C8	C9	1.519736
C9	C13	1.472302
C9	H30	1.084158
C10	H31	1.087739
C10	H32	1.091059
C10	H33	1.091167
C11	H34	1.091165
C11	H36	1.089048
C11	H35	1.090940
C12	H37	1.083448
C12	C14	1.327801
C15	H38	1.095097
C15	C17	1.463465
C15	C16	1.513716
C16	C18	1.390565
C16	C19	1.386430
C18	C20	1.387937
C18	H39	1.083856
C19	H40	1.082406
C19	C21	1.387430
C20	C22	1.389755
C21	C22	1.384549
C21	H41	1.081512
C22	H42	1.082358
C23	C25	1.388523
C23	C24	1.388570
C24	C26	1.388749
C24	H43	1.082538
C25	H44	1.082554
C25	C27	1.386275
C26	H45	1.082165
C26	C28	1.387569
C27	H46	1.081933
C27	C28	1.387583
C28	H47	1.081660

Solvation input


CPCM Dielectric	-0.03726574Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.66853859	Eh
Nuclear Repulsion	2950.42042051	Eh
Electronic Energy	-5001.08895910	Eh
One Electron Energy	-8676.53643501	Eh
Two Electron Energy	3675.44747592	Eh
Potential Energy	-4095.13065089	Eh
Kinetic Energy	2044.46211230	Eh
Virial Ratio	2.00303573
Dispersion correction	-0.028822415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.23145	-11.47592	-0.24447
y	-12.42477	11.29253	-1.13224
z	-1.14734	0.25270	-0.89464
μ [Debye]			3.72016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66853859	Eh
Final Single Point Energy	-2050.697361
CPCM Dielectric	-0.03726574	Eh
Nuclear Repulsion	2950.42042051	Eh
Dispersion correction	-0.028822415	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License