Cypermethrin_CONF2_octanol

Title:	Cypermethrin_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456800
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_CONF2_octanol
Cl	-2.259991	-0.147087	2.193387
Cl	-4.643739	-0.311810	0.580811
O	1.771376	-1.626569	0.131347
O	1.862311	-1.372961	-2.083918
O	0.876432	3.303132	0.230404
N	3.844375	-1.665178	2.685020
C	-0.608073	-3.479229	-0.453491
C	-1.040606	-2.154642	0.101329
C	-0.138044	-2.201263	-1.123058
C	0.332457	-4.320487	0.376040
C	-1.574785	-4.315059	-1.258098
C	-2.411317	-1.649492	-0.043247
C	1.247646	-1.699195	-1.101116
C	-3.010928	-0.812969	0.794872
C	3.073886	-1.084808	0.257050
C	3.100698	0.414713	0.051684
C	3.490659	-1.420020	1.620275
C	1.962359	1.165990	0.297023
C	4.271282	1.024159	-0.380303
C	1.985414	2.530167	0.041998
C	4.293954	2.396973	-0.571206
C	3.148773	3.155591	-0.378812
C	-0.332823	2.891933	-0.262779
C	-0.457751	2.080214	-1.385135
C	-1.460876	3.370240	0.390554
C	-1.725762	1.743121	-1.838182
C	-2.719819	3.030953	-0.080523
C	-2.860611	2.215209	-1.194767
H	-0.543416	-1.872262	1.021272
H	-0.613634	-1.994569	-2.075365
H	1.014774	-4.885348	-0.261826
H	-0.245953	-5.042063	0.955795
H	0.926321	-3.745595	1.082588
H	-2.250354	-4.861016	-0.596986
H	-1.028710	-5.049393	-1.852622
H	-2.181035	-3.730186	-1.948885
H	-2.991554	-1.980565	-0.895850
H	3.775345	-1.568613	-0.431260
H	1.053395	0.702407	0.660657
H	5.156577	0.431196	-0.573011
H	5.203574	2.879531	-0.902881
H	3.154294	4.222548	-0.561584
H	0.412165	1.708959	-1.911702
H	-1.350044	4.003220	1.262182
H	-1.819713	1.109136	-2.710629
H	-3.595686	3.405519	0.433225
H	-3.843928	1.949101	-1.557095

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	1.721380
Cl2	C14	1.721352
O3	C15	1.416276
O3	C13	1.341094
O4	C13	1.204218
O5	C20	1.364849
O5	C23	1.369165
N6	C17	1.148433
C7	C8	1.499814
C7	C11	1.510144
C7	C9	1.517381
C7	C10	1.510110
C8	H29	1.083158
C8	C12	1.467967
C8	C9	1.521813
C9	C13	1.474005
C9	H30	1.084342
C10	H32	1.091488
C10	H33	1.087375
C10	H31	1.091557
C11	H34	1.091573
C11	H35	1.091285
C11	H36	1.089405
C12	C14	1.327308
C12	H37	1.083151
C15	C16	1.513756
C15	C17	1.464394
C15	H38	1.095392
C16	C19	1.388634
C16	C18	1.385794
C18	C20	1.388002
C18	H39	1.083215
C19	C21	1.386209
C19	H40	1.082815
C20	C22	1.386232
C21	H41	1.081794
C21	C22	1.387067
C22	H42	1.082513
C23	C25	1.388569
C23	C24	1.390747
C24	C26	1.388069
C24	H43	1.082523
C25	H44	1.082905
C25	C27	1.386350
C26	H45	1.082556
C26	C28	1.387347
C27	H46	1.082303
C27	C28	1.388092
C28	H47	1.081206

Solvation input


CPCM Dielectric	-0.03232160Eh
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	-2050.68343131	Eh
Nuclear Repulsion	2969.05647738	Eh
Electronic Energy	-5019.73990869	Eh
One Electron Energy	-8713.48766209	Eh
Two Electron Energy	3693.74775340	Eh
Potential Energy	-4095.15754368	Eh
Kinetic Energy	2044.47411237	Eh
Virial Ratio	2.00303712
Dispersion correction	-0.030373124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.14268	-10.70341	-0.56074
y	-12.29056	11.33988	-0.95067
z	-14.79183	13.18429	-1.60753
μ [Debye]			4.95642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68343131	Eh
Final Single Point Energy	-2050.71380443
CPCM Dielectric	-0.0323216	Eh
Nuclear Repulsion	2969.05647738	Eh
Dispersion correction	-0.030373124	Eh

Report data

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