Cypermethrin_CONF59_octanol

Title:	Cypermethrin_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456880
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_CONF59_octanol
Cl	-4.405718	-2.989519	-0.298698
Cl	-3.777844	-5.805117	-0.295458
O	1.774742	-1.283008	-0.537922
O	-0.164019	-0.179888	-0.398586
O	1.879444	4.533031	0.338635
N	4.667072	-0.965671	-2.073664
C	-0.540403	-2.358809	1.898704
C	-1.445386	-2.620047	0.727871
C	0.033246	-2.398161	0.494443
C	-0.698705	-1.045173	2.623510
C	-0.130924	-3.490326	2.809232
C	-1.997919	-3.951656	0.451187
C	0.484631	-1.170227	-0.182708
C	-3.225132	-4.202893	0.013691
C	2.378394	-0.136534	-1.124587
C	2.590724	0.967354	-0.114361
C	3.656818	-0.615491	-1.654349
C	2.127834	2.242636	-0.400753
C	3.216027	0.688872	1.094708
C	2.273602	3.247109	0.548219
C	3.365284	1.704607	2.025725
C	2.889625	2.979751	1.763767
C	0.810287	4.844030	-0.456892
C	0.923274	5.999401	-1.218207
C	-0.364424	4.101001	-0.466362
C	-0.147903	6.414365	-1.995469
C	-1.422765	4.522192	-1.259703
C	-1.322980	5.675985	-2.025366
H	-2.079042	-1.783355	0.456586
H	0.628752	-3.276896	0.273307
H	-1.392650	-1.170647	3.456532
H	-1.089831	-0.247693	1.994923
H	0.255360	-0.712959	3.037898
H	-0.910773	-3.691991	3.545947
H	0.776817	-3.223329	3.353207
H	0.073717	-4.418236	2.276407
H	-1.352393	-4.808685	0.602475
H	1.788322	0.230148	-1.971049
H	1.652415	2.438512	-1.353920
H	3.582284	-0.306376	1.314395
H	3.849461	1.502366	2.971936
H	2.997197	3.769200	2.496959
H	1.842394	6.571614	-1.194302
H	-0.464684	3.203401	0.131363
H	-0.057032	7.318402	-2.583831
H	-2.336060	3.941384	-1.270711
H	-2.155026	5.998525	-2.637384

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	1.721525
Cl2	C14	1.722842
O3	C13	1.342864
O3	C15	1.422313
O4	C13	1.203379
O5	C20	1.361206
O5	C23	1.368459
N6	C17	1.148505
C7	C9	1.517422
C7	C11	1.508995
C7	C8	1.502694
C7	C10	1.508656
C8	C9	1.513299
C8	H29	1.084052
C8	C12	1.468002
C9	C13	1.473127
C9	H30	1.084299
C10	H31	1.091434
C10	H32	1.088152
C10	H33	1.091936
C11	H36	1.089402
C11	H34	1.091596
C11	H35	1.091416
C12	C14	1.326866
C12	H37	1.083555
C15	C16	1.511360
C15	C17	1.464382
C15	H38	1.095052
C16	C18	1.386590
C16	C19	1.389390
C18	H39	1.083013
C18	C20	1.389519
C19	H40	1.083017
C19	C21	1.385925
C20	C22	1.388712
C21	H41	1.081963
C21	C22	1.385953
C22	H42	1.082761
C23	C24	1.388254
C23	C25	1.390010
C24	H43	1.082950
C24	C26	1.386994
C25	C27	1.388120
C25	H44	1.083057
C26	C28	1.388130
C26	H45	1.082456
C27	C28	1.388321
C27	H46	1.082389
C28	H47	1.082081

Solvation input


CPCM Dielectric	-0.03117500Eh
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	-2050.68624596	Eh
Nuclear Repulsion	2723.75265389	Eh
Electronic Energy	-4774.43889986	Eh
One Electron Energy	-8222.72847050	Eh
Two Electron Energy	3448.28957065	Eh
Potential Energy	-4095.15393667	Eh
Kinetic Energy	2044.46769070	Eh
Virial Ratio	2.00304165
Dispersion correction	-0.024022083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.38512	-16.88858	-0.50346
y	22.76048	-22.68887	0.07161
z	14.82933	-13.40286	1.42647
μ [Debye]			3.84930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68624596	Eh
Final Single Point Energy	-2050.71026805
CPCM Dielectric	-0.031175	Eh
Nuclear Repulsion	2723.75265389	Eh
Dispersion correction	-0.024022083	Eh

Report data

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