Cypermethrin_CONF126_octanol

Title:	Cypermethrin_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456759
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_CONF126_octanol
Cl	-3.383922	-1.020941	-2.038411
Cl	-3.080315	-3.287930	-3.795712
O	2.248743	-1.597078	0.430502
O	0.450739	-0.532844	1.211801
O	1.385445	4.096879	0.052841
N	3.021850	-0.041234	3.362651
C	-0.872659	-3.359151	0.936292
C	-1.259997	-2.504946	-0.232374
C	0.208813	-2.660284	0.134494
C	-1.245038	-2.873030	2.315255
C	-0.907802	-4.863726	0.817061
C	-1.719427	-3.078853	-1.502464
C	0.927966	-1.485988	0.652140
C	-2.606028	-2.529735	-2.323338
C	3.073310	-0.492122	0.788183
C	2.799125	0.724542	-0.066477
C	3.005050	-0.229160	2.229545
C	2.226477	1.876525	0.449995
C	3.108185	0.638826	-1.420392
C	1.934467	2.933950	-0.401773
C	2.828895	1.709608	-2.254258
C	2.231757	2.856925	-1.754216
C	0.422318	4.069866	1.026596
C	0.455183	5.088134	1.969751
C	-0.582218	3.108094	1.053197
C	-0.528104	5.144818	2.946978
C	-1.550628	3.170659	2.045058
C	-1.530022	4.184052	2.994700
H	-1.687282	-1.544520	0.032767
H	0.799360	-3.307459	-0.503885
H	-1.332353	-1.791610	2.385716
H	-0.510295	-3.202003	3.052995
H	-2.209443	-3.296571	2.600565
H	-1.929257	-5.231995	0.929434
H	-0.305360	-5.314712	1.607322
H	-0.520980	-5.231606	-0.132505
H	-1.297643	-4.028670	-1.809202
H	4.088262	-0.846950	0.593412
H	1.996785	1.954141	1.505515
H	3.564179	-0.257309	-1.822937
H	3.068425	1.648897	-3.307756
H	2.000452	3.689869	-2.406124
H	1.242398	5.832074	1.934287
H	-0.618052	2.317433	0.313262
H	-0.501798	5.941869	3.679673
H	-2.330211	2.418828	2.068662
H	-2.290582	4.225302	3.763351

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	1.721267
Cl2	C14	1.722699
O3	C13	1.343844
O3	C15	1.424350
O4	C13	1.203931
O5	C23	1.369869
O5	C20	1.364003
N6	C17	1.148707
C7	C8	1.498492
C7	C11	1.509701
C7	C10	1.508814
C7	C9	1.516864
C8	H29	1.084108
C8	C12	1.467506
C8	C9	1.521882
C9	H30	1.084024
C9	C13	1.471091
C10	H32	1.091939
C10	H33	1.091268
C10	H31	1.087225
C11	H35	1.091255
C11	H34	1.091614
C11	H36	1.089331
C12	H37	1.083578
C12	C14	1.327187
C15	C16	1.511917
C15	H38	1.092688
C15	C17	1.466742
C16	C18	1.386266
C16	C19	1.391385
C18	H39	1.083007
C18	C20	1.388858
C19	H40	1.083066
C19	C21	1.385608
C20	C22	1.386873
C21	C22	1.386705
C21	H41	1.082090
C22	H42	1.082720
C23	C24	1.388341
C23	C25	1.390973
C24	H43	1.083703
C24	C26	1.387458
C25	C27	1.387631
C25	H44	1.083482
C26	H45	1.082970
C26	C28	1.388952
C27	H46	1.083308
C27	C28	1.388960
C28	H47	1.082117

Solvation input


CPCM Dielectric	-0.03236597Eh
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	-2050.68458632	Eh
Nuclear Repulsion	2809.91813211	Eh
Electronic Energy	-4860.60271843	Eh
One Electron Energy	-8396.16773113	Eh
Two Electron Energy	3535.56501270	Eh
Potential Energy	-4095.14494083	Eh
Kinetic Energy	2044.46035450	Eh
Virial Ratio	2.00304444
Dispersion correction	-0.024570879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.72568	-9.16417	0.56150
y	-0.18069	-1.58088	-1.76157
z	21.20978	-22.50915	-1.29937
μ [Debye]			5.74400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68458632	Eh
Final Single Point Energy	-2050.7091572
CPCM Dielectric	-0.03236597	Eh
Nuclear Repulsion	2809.91813211	Eh
Dispersion correction	-0.024570879	Eh

Report data

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