Cypermethrin_CONF398_octanol

Title:	Cypermethrin_CONF398_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456852
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_CONF398_octanol
Cl	0.141104	-4.544429	2.248759
Cl	-2.151469	-6.299926	2.321679
O	0.753705	-0.794042	1.097613
O	1.447939	-1.774985	-0.785684
O	-0.057383	3.959215	-0.491823
N	2.207914	0.670287	3.666177
C	-1.594836	-2.468768	-1.154608
C	-0.920277	-3.621208	-0.496797
C	-0.741706	-2.234861	0.084135
C	-1.121386	-2.033646	-2.517915
C	-3.076570	-2.272988	-0.943042
C	-1.669712	-4.637699	0.273599
C	0.587312	-1.607895	0.039770
C	-1.281626	-5.094594	1.455474
C	1.986445	-0.093076	1.176745
C	2.025843	1.109937	0.264028
C	2.097163	0.324235	2.576752
C	0.958612	1.997027	0.252574
C	3.132514	1.325397	-0.544273
C	1.007607	3.116226	-0.567279
C	3.171044	2.451661	-1.352445
C	2.118510	3.353640	-1.370600
C	-0.290796	4.861100	-1.500345
C	-0.273812	6.210736	-1.187784
C	-0.595164	4.427038	-2.783736
C	-0.577836	7.139735	-2.174140
C	-0.886061	5.365630	-3.762454
C	-0.879749	6.722090	-3.462335
H	-0.048570	-4.007077	-1.020436
H	-1.304760	-2.021279	0.985160
H	-1.228636	-0.955589	-2.646158
H	-1.731770	-2.517632	-3.282583
H	-0.085206	-2.297284	-2.716036
H	-3.648407	-2.869464	-1.656579
H	-3.347832	-1.227091	-1.095539
H	-3.399739	-2.552677	0.060116
H	-2.572608	-5.053559	-0.159675
H	2.833896	-0.752639	0.964692
H	0.089758	1.835906	0.880411
H	3.957521	0.624585	-0.540022
H	4.032715	2.634384	-1.980872
H	2.175670	4.230246	-2.002670
H	-0.034160	6.530443	-0.181358
H	-0.611795	3.369046	-3.015768
H	-0.571879	8.194532	-1.931632
H	-1.125431	5.032339	-4.764010
H	-1.113002	7.449074	-4.229120

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	1.719344
Cl2	C14	1.720396
O3	C15	1.420304
O3	C13	1.345019
O4	C13	1.204148
O5	C23	1.372951
O5	C20	1.360341
N6	C17	1.148418
C7	C10	1.507346
C7	C8	1.488578
C7	C11	1.509512
C7	C9	1.522179
C8	C12	1.479330
C8	C9	1.513713
C8	H29	1.087642
C9	H30	1.083740
C9	C13	1.470151
C10	H31	1.090943
C10	H32	1.091571
C10	H33	1.087394
C11	H34	1.091749
C11	H36	1.090408
C11	H35	1.091210
C12	H37	1.084383
C12	C14	1.325214
C15	C16	1.510578
C15	H38	1.094606
C15	C17	1.465069
C16	C18	1.387819
C16	C19	1.387261
C18	C20	1.388224
C18	H39	1.083996
C19	C21	1.386758
C19	H40	1.082493
C20	C22	1.391329
C21	H41	1.082028
C21	C22	1.386262
C22	H42	1.082228
C23	C24	1.385460
C23	C25	1.388576
C24	H43	1.082838
C24	C26	1.388657
C25	C27	1.386890
C25	H44	1.083265
C26	H45	1.082332
C26	C28	1.387453
C27	C28	1.389279
C27	H46	1.082356
C28	H47	1.082068

Solvation input


CPCM Dielectric	-0.03061550Eh
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	-2050.68442267	Eh
Nuclear Repulsion	2723.37585479	Eh
Electronic Energy	-4774.06027746	Eh
One Electron Energy	-8222.49034289	Eh
Two Electron Energy	3448.43006543	Eh
Potential Energy	-4095.17275819	Eh
Kinetic Energy	2044.48833551	Eh
Virial Ratio	2.00303063
Dispersion correction	-0.024035314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.40072	4.43463	-0.96610
y	30.89036	-30.48959	0.40077
z	-31.58159	28.77252	-2.80907
μ [Debye]			7.61897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68442267	Eh
Final Single Point Energy	-2050.70845799
CPCM Dielectric	-0.0306155	Eh
Nuclear Repulsion	2723.37585479	Eh
Dispersion correction	-0.024035314	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License