Cypermethrin_CONF183_octanol

Title:	Cypermethrin_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456792
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_CONF183_octanol
Cl	-0.161511	-6.679769	0.766627
Cl	-2.414544	-6.665000	2.567991
O	0.438496	-0.378286	1.109770
O	1.378834	-1.867638	-0.271299
O	-0.238890	4.518273	-0.733826
N	1.823289	1.494881	3.446800
C	-1.603195	-2.715072	-0.730691
C	-0.945196	-3.673644	0.217943
C	-0.871597	-2.180817	0.486261
C	-1.011409	-2.570112	-2.111946
C	-3.103957	-2.553615	-0.718236
C	-1.715796	-4.506531	1.148940
C	0.430463	-1.503047	0.374629
C	-1.457464	-5.773755	1.446453
C	1.622109	0.417809	1.075529
C	1.542501	1.448850	-0.021893
C	1.721612	1.028154	2.402659
C	0.718499	2.559042	0.119383
C	2.262894	1.255429	-1.192566
C	0.617692	3.473634	-0.916807
C	2.144251	2.174201	-2.225495
C	1.322971	3.282369	-2.099898
C	0.076125	5.765100	-1.203375
C	1.358776	6.290997	-1.109522
C	-0.963108	6.520121	-1.727781
C	1.594003	7.582102	-1.559829
C	-0.714778	7.814111	-2.162070
C	0.563662	8.348381	-2.087580
H	-0.025272	-4.111637	-0.152378
H	-1.511845	-1.800967	1.274468
H	0.039484	-2.843176	-2.165800
H	-1.115270	-1.545110	-2.473305
H	-1.550546	-3.217857	-2.805146
H	-3.382784	-1.613383	-1.197165
H	-3.529505	-2.544472	0.284554
H	-3.578373	-3.362642	-1.276829
H	-2.563195	-4.054467	1.650678
H	2.510786	-0.205526	0.940605
H	0.154518	2.727224	1.030093
H	2.911631	0.396280	-1.300775
H	2.695765	2.024318	-3.144073
H	1.235520	3.985920	-2.918006
H	2.169249	5.710462	-0.687033
H	-1.958338	6.098402	-1.789039
H	2.593181	7.991383	-1.488753
H	-1.527135	8.402588	-2.568204
H	0.755437	9.355345	-2.433828

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	1.721197
Cl2	C14	1.722837
O3	C13	1.343720
O3	C15	1.426842
O4	C13	1.203976
O5	C23	1.369046
O5	C20	1.363263
N6	C17	1.148217
C7	C10	1.509665
C7	C8	1.500576
C7	C11	1.509473
C7	C9	1.517114
C8	C12	1.467747
C8	H29	1.084083
C8	C9	1.518533
C9	H30	1.084193
C9	C13	1.472139
C10	H32	1.091786
C10	H33	1.091223
C10	H31	1.087125
C11	H34	1.091400
C11	H35	1.089386
C11	H36	1.091614
C12	C14	1.327067
C12	H37	1.083600
C15	C17	1.464137
C15	H38	1.093845
C15	C16	1.507885
C16	C19	1.388111
C16	C18	1.389771
C18	C20	1.385760
C18	H39	1.084321
C19	C21	1.387502
C19	H40	1.081992
C20	C22	1.390577
C21	C22	1.385031
C21	H41	1.081859
C22	H42	1.082558
C23	C24	1.389449
C23	C25	1.387467
C24	H43	1.082767
C24	C26	1.387465
C25	C27	1.387330
C25	H44	1.082627
C26	H45	1.082090
C26	C28	1.388275
C27	H46	1.082208
C27	C28	1.387589
C28	H47	1.081962

Solvation input


CPCM Dielectric	-0.02971011Eh
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	-2050.68661937	Eh
Nuclear Repulsion	2636.73149182	Eh
Electronic Energy	-4687.41811118	Eh
One Electron Energy	-8048.80329557	Eh
Two Electron Energy	3361.38518438	Eh
Potential Energy	-4095.16030172	Eh
Kinetic Energy	2044.47368235	Eh
Virial Ratio	2.00303889
Dispersion correction	-0.022639878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71979	1.03700	-0.68279
y	38.17273	-37.32896	0.84377
z	-24.19894	21.95157	-2.24737
μ [Debye]			6.34373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68661937	Eh
Final Single Point Energy	-2050.70925924
CPCM Dielectric	-0.02971011	Eh
Nuclear Repulsion	2636.73149182	Eh
Dispersion correction	-0.022639878	Eh

Report data

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