Cypermethrin_CONF141_octanol

Title:	Cypermethrin_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456765
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_CONF141_octanol
Cl	-4.058752	-4.150323	-0.468482
Cl	-2.775499	-6.678378	0.061199
O	1.416519	-1.042164	-0.280369
O	-0.667282	-0.237044	-0.182193
O	1.297539	4.723390	0.589420
N	3.880562	-0.659614	-2.444916
C	-0.929663	-2.293112	2.174781
C	-1.521155	-2.896977	0.935007
C	-0.119978	-2.310495	0.892597
C	-1.544149	-1.014106	2.687794
C	-0.417090	-3.183654	3.281037
C	-1.668953	-4.348013	0.771184
C	0.129298	-1.092714	0.103814
C	-2.695431	-4.962523	0.196877
C	1.827672	0.102768	-1.018544
C	2.216300	1.245477	-0.111224
C	2.974223	-0.342599	-1.814287
C	1.548089	2.456747	-0.221073
C	3.227406	1.071747	0.827559
C	1.921881	3.514424	0.600617
C	3.574341	2.129529	1.651831
C	2.933854	3.353362	1.537263
C	0.737388	5.239112	-0.547694
C	1.365001	5.177730	-1.785900
C	-0.469278	5.907471	-0.396791
C	0.762907	5.786605	-2.878022
C	-1.051363	6.523676	-1.494634
C	-0.442389	6.461728	-2.740237
H	-2.280589	-2.288089	0.457449
H	0.695226	-3.024842	0.881037
H	-0.795871	-0.396287	3.187759
H	-2.316152	-1.254984	3.421125
H	-2.011996	-0.415373	1.909890
H	-1.240434	-3.524762	3.911400
H	0.277711	-2.629104	3.914163
H	0.111653	-4.062979	2.915541
H	-0.873922	-4.982277	1.144637
H	1.051516	0.420608	-1.721395
H	0.747269	2.566243	-0.942014
H	3.746893	0.125268	0.914903
H	4.361002	2.007573	2.384600
H	3.213000	4.183102	2.174522
H	2.314484	4.670896	-1.905724
H	-0.942173	5.950867	0.576319
H	1.249844	5.737537	-3.843456
H	-1.989345	7.049742	-1.372537
H	-0.901024	6.938162	-3.596635

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	1.720760
Cl2	C14	1.723072
O3	C13	1.344280
O3	C15	1.422961
O4	C13	1.203541
O5	C23	1.368491
O5	C20	1.360708
N6	C17	1.148757
C7	C8	1.500518
C7	C11	1.509834
C7	C9	1.516538
C7	C10	1.508851
C8	H29	1.084226
C8	C9	1.519558
C8	C12	1.467715
C9	C13	1.472178
C9	H30	1.083966
C10	H31	1.091598
C10	H33	1.087427
C10	H32	1.091689
C11	H36	1.089206
C11	H34	1.091608
C11	H35	1.091386
C12	C14	1.327068
C12	H37	1.083435
C15	C16	1.509982
C15	C17	1.464970
C15	H38	1.094276
C16	C19	1.390623
C16	C18	1.387713
C18	C20	1.390531
C18	H39	1.083078
C19	C21	1.385168
C19	H40	1.083198
C20	C22	1.388285
C21	C22	1.386044
C21	H41	1.081970
C22	H42	1.082816
C23	C24	1.389539
C23	C25	1.387630
C24	H43	1.082939
C24	C26	1.387796
C25	C27	1.387008
C25	H44	1.082800
C26	H45	1.082395
C26	C28	1.388349
C27	H46	1.082342
C27	C28	1.387881
C28	H47	1.082013

Solvation input


CPCM Dielectric	-0.03070726Eh
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	-2050.68681682	Eh
Nuclear Repulsion	2674.95200123	Eh
Electronic Energy	-4725.63881805	Eh
One Electron Energy	-8125.22863560	Eh
Two Electron Energy	3399.58981755	Eh
Potential Energy	-4095.14941382	Eh
Kinetic Energy	2044.46259700	Eh
Virial Ratio	2.00304443
Dispersion correction	-0.022768085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.45249	-13.57837	-0.12588
y	30.67900	-30.11840	0.56059
z	14.06576	-12.46914	1.59662
μ [Debye]			4.31305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68681682	Eh
Final Single Point Energy	-2050.70958491
CPCM Dielectric	-0.03070726	Eh
Nuclear Repulsion	2674.95200123	Eh
Dispersion correction	-0.022768085	Eh

Report data

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