Cypermethrin_CONF21_octanol

Title:	Cypermethrin_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456804
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_CONF21_octanol
Cl	-2.835210	0.126861	0.073241
Cl	-4.434860	-1.069258	-2.005900
O	1.636080	-1.626860	0.495955
O	2.431953	-2.215239	-1.503661
O	0.739084	3.264377	-0.707492
N	2.880250	-0.606912	3.370643
C	-0.471264	-3.794026	0.086327
C	-1.032875	-2.440624	-0.229936
C	0.248096	-2.907030	-0.912234
C	0.074470	-4.022718	1.476143
C	-1.110508	-5.033460	-0.494924
C	-2.231133	-2.251699	-1.055429
C	1.540400	-2.234883	-0.694440
C	-3.048239	-1.207728	-0.990832
C	2.837230	-0.931067	0.777526
C	2.898787	0.425243	0.112316
C	2.845422	-0.763079	2.233700
C	1.748742	1.199937	0.025473
C	4.112749	0.895885	-0.365483
C	1.829762	2.466145	-0.537559
C	4.175764	2.162661	-0.928401
C	3.042046	2.953708	-1.011453
C	-0.275807	3.288277	0.211258
C	-0.048055	3.231228	1.581410
C	-1.561860	3.439114	-0.287149
C	-1.127927	3.312054	2.449145
C	-2.629564	3.533674	0.593172
C	-2.420040	3.463468	1.963354
H	-0.890611	-1.703787	0.551684
H	0.142326	-3.221756	-1.944316
H	0.921661	-4.710983	1.454809
H	-0.701257	-4.478036	2.094621
H	0.388911	-3.111523	1.978713
H	-0.409411	-5.868971	-0.453335
H	-1.410623	-4.918646	-1.536108
H	-1.994557	-5.314014	0.081098
H	-2.471216	-3.012364	-1.788404
H	3.716144	-1.526170	0.508223
H	0.800846	0.821795	0.388600
H	5.001442	0.280920	-0.300031
H	5.117702	2.540032	-1.303873
H	3.090598	3.943711	-1.447235
H	0.954473	3.127309	1.977351
H	-1.722904	3.482643	-1.357017
H	-0.951211	3.262907	3.516008
H	-3.631344	3.651967	0.200776
H	-3.255482	3.529210	2.647792

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	1.720105
Cl2	C14	1.724023
O3	C13	1.340107
O3	C15	1.416394
O4	C13	1.204197
O5	C20	1.362215
O5	C23	1.369188
N6	C17	1.148147
C7	C10	1.510534
C7	C8	1.499042
C7	C11	1.510855
C7	C9	1.517025
C8	H29	1.083558
C8	C12	1.467295
C8	C9	1.524451
C9	C13	1.472843
C9	H30	1.084174
C10	H33	1.087072
C10	H31	1.091740
C10	H32	1.091596
C11	H34	1.091488
C11	H35	1.089640
C11	H36	1.091812
C12	C14	1.327294
C12	H37	1.083284
C15	H38	1.095062
C15	C17	1.465855
C15	C16	1.511910
C16	C18	1.389351
C16	C19	1.386903
C18	C20	1.388111
C18	H39	1.083217
C19	H40	1.082701
C19	C21	1.387649
C20	C22	1.389937
C21	H41	1.081959
C21	C22	1.384908
C22	H42	1.082760
C23	C25	1.387477
C23	C24	1.390123
C24	C26	1.387667
C24	H43	1.082881
C25	C27	1.387047
C25	H44	1.082796
C26	H45	1.082516
C26	C28	1.388695
C27	C28	1.387886
C27	H46	1.082373
C28	H47	1.082008

Solvation input


CPCM Dielectric	-0.03174311Eh
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	-2050.68364722	Eh
Nuclear Repulsion	2894.90556967	Eh
Electronic Energy	-4945.58921690	Eh
One Electron Energy	-8565.31846807	Eh
Two Electron Energy	3619.72925118	Eh
Potential Energy	-4095.15211125	Eh
Kinetic Energy	2044.46846403	Eh
Virial Ratio	2.00304000
Dispersion correction	-0.026890492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.28300	-13.46612	-0.18312
y	-10.89919	9.80004	-1.09916
z	7.36179	-7.86574	-0.50395
μ [Debye]			3.10852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68364722	Eh
Final Single Point Energy	-2050.71053772
CPCM Dielectric	-0.03174311	Eh
Nuclear Repulsion	2894.90556967	Eh
Dispersion correction	-0.026890492	Eh

Report data

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