Cypermethrin_CONF3_water

Title:	Cypermethrin_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456949
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_CONF3_water
Cl	-1.636473	0.122086	-1.758900
Cl	-4.455651	-0.386929	-1.564362
O	1.918489	-1.479171	-0.849338
O	1.464361	-1.390673	1.334444
O	0.809934	3.387918	-0.060053
N	4.623522	-2.401014	0.963666
C	-0.853983	-3.364638	0.613414
C	-1.392481	-1.975120	0.631554
C	-0.163266	-2.271048	-0.194738
C	-0.226963	-3.929803	1.862298
C	-1.562398	-4.403567	-0.221160
C	-2.686215	-1.627853	0.007517
C	1.115634	-1.680755	0.217674
C	-2.881330	-0.751313	-0.966399
C	3.182446	-0.889852	-0.615807
C	3.125164	0.555413	-0.154552
C	3.972664	-1.725433	0.298300
C	1.968618	1.298510	-0.334334
C	4.258616	1.151550	0.387403
C	1.933608	2.620413	0.090164
C	4.220085	2.484875	0.763921
C	3.054702	3.224809	0.634840
C	-0.421171	2.885626	0.289644
C	-1.513391	3.388430	-0.402513
C	-0.594234	1.965456	1.317119
C	-2.789391	2.959371	-0.069365
C	-1.877510	1.543942	1.634504
C	-2.978764	2.031985	0.944998
H	-1.200142	-1.424114	1.550093
H	-0.295896	-2.351547	-1.266226
H	0.162209	-3.169150	2.534043
H	0.584661	-4.615162	1.614880
H	-0.976642	-4.497228	2.415031
H	-2.380500	-4.851765	0.345319
H	-0.873961	-5.203404	-0.497660
H	-1.978579	-3.990826	-1.140102
H	-3.566401	-2.102848	0.426861
H	3.688884	-0.933277	-1.584089
H	1.088010	0.866290	-0.791183
H	5.174120	0.588242	0.518495
H	5.103442	2.948463	1.181930
H	3.015760	4.258867	0.951847
H	-1.363645	4.106290	-1.199131
H	0.249965	1.578627	1.873410
H	-3.638362	3.347869	-0.616521
H	-2.011620	0.825871	2.433256
H	-3.974108	1.690063	1.194763

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	1.714804
Cl2	C14	1.723027
O3	C15	1.414009
O3	C13	1.350454
O4	C13	1.205377
O5	C20	1.369041
O5	C23	1.374847
N6	C17	1.150103
C7	C8	1.490325
C7	C11	1.509218
C7	C10	1.507407
C7	C9	1.525168
C8	H29	1.088263
C8	C12	1.477756
C8	C9	1.510398
C9	H30	1.082662
C9	C13	1.467690
C10	H32	1.090718
C10	H31	1.086871
C10	H33	1.090644
C11	H34	1.091362
C11	H36	1.089962
C11	H35	1.090934
C12	C14	1.324728
C12	H37	1.084526
C15	C16	1.518166
C15	C17	1.469092
C15	H38	1.093588
C16	C18	1.386403
C16	C19	1.390614
C18	C20	1.388831
C18	H39	1.082125
C19	H40	1.082889
C19	C21	1.386004
C20	C22	1.385214
C21	C22	1.386464
C21	H41	1.081649
C22	H42	1.082260
C23	C25	1.390097
C23	C24	1.387385
C24	H43	1.082750
C24	C26	1.386815
C25	C27	1.387517
C25	H44	1.082482
C26	H45	1.082156
C26	C28	1.387386
C27	H46	1.082412
C27	C28	1.387935
C28	H47	1.081667

Solvation input


CPCM Dielectric	-0.03617025Eh
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	-2050.66764482	Eh
Nuclear Repulsion	3018.54939957	Eh
Electronic Energy	-5069.21704439	Eh
One Electron Energy	-8813.11575928	Eh
Two Electron Energy	3743.89871489	Eh
Potential Energy	-4095.14475423	Eh
Kinetic Energy	2044.47710941	Eh
Virial Ratio	2.00302793
Dispersion correction	-0.032179574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.43678	-6.75877	-1.32199
y	-11.56666	11.21840	-0.34826
z	14.04343	-14.99470	-0.95127
μ [Debye]			4.23333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66764482	Eh
Final Single Point Energy	-2050.6998244
CPCM Dielectric	-0.03617025	Eh
Nuclear Repulsion	3018.54939957	Eh
Dispersion correction	-0.032179574	Eh

Report data

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