Cypermethrin_CONF32_octanol

Title:	Cypermethrin_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456826
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_CONF32_octanol
Cl	-2.239083	-5.327174	-0.131271
Cl	-3.967814	-4.710512	2.093537
O	1.383549	-0.293012	1.194208
O	1.394286	-1.492164	-0.693259
O	1.737301	4.334284	-0.866847
N	3.636358	0.426205	3.491230
C	-1.683817	-0.943972	-0.655567
C	-1.457304	-2.274464	0.000227
C	-0.666532	-1.060843	0.461467
C	-1.246223	-0.793899	-2.091900
C	-2.920034	-0.142654	-0.326781
C	-2.428748	-2.855845	0.934145
C	0.783610	-1.000742	0.218623
C	-2.814003	-4.124867	0.956821
C	2.775441	-0.066956	1.073274
C	3.103476	1.109388	0.178352
C	3.241080	0.207073	2.435541
C	2.209074	2.162568	0.049201
C	4.337805	1.146505	-0.456389
C	2.558983	3.252001	-0.738600
C	4.679198	2.251848	-1.220654
C	3.791542	3.305546	-1.372910
C	0.398269	4.147165	-1.087989
C	-0.067373	3.224898	-2.017104
C	-0.483657	4.960226	-0.391432
C	-1.432491	3.125154	-2.244135
C	-1.846140	4.852407	-0.632840
C	-2.326730	3.933367	-1.554746
H	-0.896688	-2.981482	-0.600763
H	-0.978035	-0.628725	1.405412
H	-0.476607	-1.503456	-2.385550
H	-0.872060	0.212605	-2.285471
H	-2.104975	-0.956531	-2.745651
H	-3.181320	-0.169429	0.730145
H	-3.776472	-0.511311	-0.893923
H	-2.769801	0.904174	-0.596352
H	-2.872831	-2.200728	1.673968
H	3.299007	-0.961886	0.720012
H	1.254483	2.148208	0.560780
H	5.029673	0.320212	-0.351657
H	5.639962	2.288082	-1.716363
H	4.050696	4.165008	-1.978297
H	0.622613	2.598509	-2.568967
H	-0.105154	5.674682	0.328548
H	-1.797079	2.412868	-2.972737
H	-2.533436	5.488437	-0.090267
H	-3.389596	3.849891	-1.739547

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	1.720471
Cl2	C14	1.722319
O3	C13	1.346319
O3	C15	1.415306
O4	C13	1.202476
O5	C20	1.364897
O5	C23	1.370009
N6	C17	1.148365
C7	C8	1.500528
C7	C10	1.508994
C7	C9	1.515352
C7	C11	1.509451
C8	C9	1.520177
C8	C12	1.467621
C8	H29	1.084137
C9	H30	1.083878
C9	C13	1.471563
C10	H33	1.091464
C10	H32	1.091109
C10	H31	1.087203
C11	H35	1.091350
C11	H36	1.091369
C11	H34	1.089073
C12	C14	1.326406
C12	H37	1.083386
C15	C17	1.465498
C15	H38	1.095361
C15	C16	1.514027
C16	C19	1.388467
C16	C18	1.387740
C18	H39	1.083127
C18	C20	1.389220
C19	H40	1.082779
C19	C21	1.386518
C20	C22	1.387234
C21	C22	1.386144
C21	H41	1.081715
C22	H42	1.082741
C23	C25	1.387102
C23	C24	1.389480
C24	H43	1.083050
C24	C26	1.387458
C25	H44	1.082628
C25	C27	1.387899
C26	H45	1.082191
C26	C28	1.388571
C27	H46	1.082264
C27	C28	1.387628
C28	H47	1.082037

Solvation input


CPCM Dielectric	-0.03151906Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68549946	Eh
Nuclear Repulsion	2783.26673337	Eh
Electronic Energy	-4833.95223283	Eh
One Electron Energy	-8341.30451950	Eh
Two Electron Energy	3507.35228667	Eh
Potential Energy	-4095.16575233	Eh
Kinetic Energy	2044.48025287	Eh
Virial Ratio	2.00303512
Dispersion correction	-0.025972362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.94513	-4.02969	-1.08456
y	32.25439	-31.43045	0.82395
z	-16.98883	15.48045	-1.50838
μ [Debye]			5.16578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68549946	Eh
Final Single Point Energy	-2050.71147182
CPCM Dielectric	-0.03151906	Eh
Nuclear Repulsion	2783.26673337	Eh
Dispersion correction	-0.025972362	Eh

Report data

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