Cypermethrin_CONF58_octanol

Title:	Cypermethrin_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456879
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_CONF58_octanol
Cl	-1.398338	-5.059276	0.241910
Cl	-3.702961	-4.834424	1.962483
O	1.275024	-0.788791	0.220142
O	0.798989	0.615846	1.882926
O	1.641691	3.709744	-2.006373
N	3.570839	-1.194558	2.675740
C	-1.730079	-0.664520	-0.451908
C	-1.390632	-1.911632	0.310831
C	-0.988881	-0.552924	0.866215
C	-1.041498	-0.430176	-1.773676
C	-3.148982	-0.147886	-0.440543
C	-2.404075	-2.685809	1.037754
C	0.420381	-0.167248	1.050247
C	-2.483799	-4.010062	1.068134
C	2.650541	-0.480221	0.332839
C	2.996206	0.953077	-0.025831
C	3.147637	-0.855760	1.663394
C	2.156533	1.659177	-0.873685
C	4.168002	1.538313	0.438005
C	2.458141	2.974527	-1.196891
C	4.479592	2.837184	0.064662
C	3.621307	3.572348	-0.737277
C	0.283106	3.628812	-1.853249
C	-0.320613	3.525457	-0.604518
C	-0.484747	3.711730	-3.006154
C	-1.705189	3.507888	-0.523395
C	-1.868791	3.702054	-2.907408
C	-2.485444	3.595876	-1.669001
H	-0.581205	-2.491559	-0.116252
H	-1.595959	-0.181693	1.684280
H	-0.070706	-0.913688	-1.851256
H	-0.912872	0.638857	-1.959826
H	-1.664553	-0.827512	-2.577581
H	-3.627405	-0.218706	0.535506
H	-3.760467	-0.701864	-1.155145
H	-3.165838	0.902508	-0.734732
H	-3.146967	-2.140431	1.606888
H	3.136645	-1.154139	-0.378916
H	1.261083	1.205708	-1.277865
H	4.840972	0.998140	1.091891
H	5.392361	3.291616	0.425793
H	3.848217	4.597165	-1.001835
H	0.271624	3.465934	0.299968
H	-0.000830	3.790941	-3.971427
H	-2.174634	3.429972	0.448897
H	-2.465036	3.771517	-3.807961
H	-3.564828	3.585798	-1.595244

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	1.720965
Cl2	C14	1.722147
O3	C15	1.414201
O3	C13	1.343802
O4	C13	1.204132
O5	C20	1.364696
O5	C23	1.369580
N6	C17	1.148359
C7	C10	1.508685
C7	C8	1.500761
C7	C9	1.516337
C7	C11	1.510075
C8	C9	1.521822
C8	C12	1.467935
C8	H29	1.083461
C9	H30	1.084245
C9	C13	1.472628
C10	H32	1.092716
C10	H33	1.091942
C10	H31	1.087308
C11	H36	1.090944
C11	H34	1.089301
C11	H35	1.091541
C12	C14	1.326998
C12	H37	1.083162
C15	C17	1.469187
C15	C16	1.517390
C15	H38	1.094101
C16	C19	1.389515
C16	C18	1.386537
C18	C20	1.387651
C18	H39	1.082047
C19	C21	1.386917
C19	H40	1.082701
C20	C22	1.386214
C21	C22	1.385722
C21	H41	1.081698
C22	H42	1.082464
C23	C25	1.387683
C23	C24	1.390859
C24	H43	1.082766
C24	C26	1.387062
C25	H44	1.082683
C25	C27	1.387596
C26	H45	1.082498
C26	C28	1.388867
C27	H46	1.082279
C27	C28	1.387511
C28	H47	1.081948

Solvation input


CPCM Dielectric	-0.03386057Eh
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	-2050.68176472	Eh
Nuclear Repulsion	2858.70727392	Eh
Electronic Energy	-4909.38903864	Eh
One Electron Energy	-8492.31982707	Eh
Two Electron Energy	3582.93078843	Eh
Potential Energy	-4095.15755773	Eh
Kinetic Energy	2044.47579301	Eh
Virial Ratio	2.00303548
Dispersion correction	-0.028882991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44053	-0.70109	-1.14162
y	33.43118	-32.66511	0.76607
z	-16.09378	13.77564	-2.31814
μ [Debye]			6.85058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68176472	Eh
Final Single Point Energy	-2050.71064771
CPCM Dielectric	-0.03386057	Eh
Nuclear Repulsion	2858.70727392	Eh
Dispersion correction	-0.028882991	Eh

Report data

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