Cypermethrin_CONF48_water

Title:	Cypermethrin_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456971
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_CONF48_water
Cl	-4.369961	-2.915321	-0.577977
Cl	-3.786461	-5.699656	-0.100901
O	1.937771	-1.296375	-0.382813
O	0.033386	-0.166371	-0.698594
O	1.855941	4.453937	0.277941
N	4.992271	-1.200171	-1.643517
C	-0.775559	-1.932237	1.793775
C	-1.480587	-2.400246	0.552787
C	0.021837	-2.221978	0.533450
C	-1.013265	-0.511920	2.244170
C	-0.561275	-2.885092	2.944339
C	-2.022732	-3.760875	0.445644
C	0.611563	-1.122662	-0.246236
C	-3.226944	-4.072977	-0.015866
C	2.659861	-0.224262	-0.984809
C	2.816107	0.933639	-0.028797
C	3.961162	-0.788941	-1.343035
C	2.272039	2.164350	-0.360957
C	3.458574	0.745162	1.190292
C	2.352732	3.209063	0.551295
C	3.550786	1.803845	2.078538
C	2.991182	3.035385	1.769857
C	0.664721	4.591865	-0.391967
C	0.561724	5.668262	-1.261671
C	-0.415857	3.743644	-0.177518
C	-0.636031	5.899105	-1.922513
C	-1.603428	3.981235	-0.855173
C	-1.721441	5.055674	-1.727271
H	-2.039489	-1.628247	0.036114
H	0.621488	-3.124243	0.572753
H	-1.821698	-0.497745	2.976830
H	-1.297089	0.159543	1.436736
H	-0.123399	-0.106466	2.729220
H	0.240994	-2.520483	3.587420
H	-0.290765	-3.890212	2.624101
H	-1.465635	-2.956638	3.551015
H	-1.396387	-4.583489	0.770143
H	2.181899	0.103787	-1.912998
H	1.784117	2.297495	-1.318678
H	3.885433	-0.216103	1.448507
H	4.051930	1.669978	3.027640
H	3.051674	3.858650	2.470017
H	1.411206	6.322144	-1.414894
H	-0.344412	2.907323	0.507101
H	-0.715005	6.741046	-2.597994
H	-2.444400	3.319910	-0.690994
H	-2.652270	5.234919	-2.248286

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	1.721227
Cl2	C14	1.722317
O3	C13	1.344491
O3	C15	1.425917
O4	C13	1.205574
O5	C20	1.367931
O5	C23	1.373611
N6	C17	1.150037
C7	C9	1.519279
C7	C10	1.508861
C7	C8	1.502048
C7	C11	1.509188
C8	C9	1.513087
C8	H29	1.084115
C8	C12	1.468575
C9	H30	1.084070
C9	C13	1.471116
C10	H32	1.087827
C10	H31	1.091126
C10	H33	1.091571
C11	H35	1.089034
C11	H36	1.091349
C11	H34	1.090930
C12	C14	1.326848
C12	H37	1.083652
C15	C16	1.509671
C15	C17	1.463070
C15	H38	1.094349
C16	C18	1.385998
C16	C19	1.390851
C18	H39	1.083063
C18	C20	1.389295
C19	H40	1.083012
C19	C21	1.385025
C20	C22	1.386606
C21	H41	1.081601
C21	C22	1.387491
C22	H42	1.082427
C23	C24	1.387669
C23	C25	1.390365
C24	H43	1.082894
C24	C26	1.387306
C25	H44	1.083162
C25	C27	1.387801
C26	H45	1.082301
C26	C28	1.388384
C27	H46	1.082377
C27	C28	1.388849
C28	H47	1.081678

Solvation input


CPCM Dielectric	-0.03630136Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.67266135	Eh
Nuclear Repulsion	2749.85252414	Eh
Electronic Energy	-4800.52518549	Eh
One Electron Energy	-8274.92473973	Eh
Two Electron Energy	3474.39955424	Eh
Potential Energy	-4095.11801004	Eh
Kinetic Energy	2044.44534869	Eh
Virial Ratio	2.00304597
Dispersion correction	-0.024719611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.71240	-14.37776	-0.66536
y	24.24872	-24.07421	0.17451
z	14.99904	-13.41673	1.58231
μ [Debye]			4.38552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67266135	Eh
Final Single Point Energy	-2050.69738096
CPCM Dielectric	-0.03630136	Eh
Nuclear Repulsion	2749.85252414	Eh
Dispersion correction	-0.024719611	Eh

Report data

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