Cypermethrin_CONF137_octanol

Title:	Cypermethrin_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456763
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_CONF137_octanol
Cl	-0.431749	-0.500379	-2.408792
Cl	-1.956457	-2.063380	-4.304759
O	1.988582	-1.753587	0.623018
O	0.208474	-0.848050	1.619206
O	0.614743	3.742655	0.220259
N	2.858592	-0.174621	3.542783
C	-1.255680	-3.488888	0.702537
C	-1.484539	-2.395874	-0.277599
C	-0.063011	-2.722781	0.150565
C	-1.709281	-3.290227	2.127019
C	-1.353682	-4.919751	0.232562
C	-1.877066	-2.631710	-1.682881
C	0.671262	-1.686907	0.888963
C	-1.479005	-1.839436	-2.668252
C	2.793884	-0.632240	0.970454
C	2.431400	0.568300	0.126525
C	2.782386	-0.375354	2.414327
C	1.726833	1.648120	0.636541
C	2.757573	0.517219	-1.224962
C	1.311477	2.657287	-0.223347
C	2.360908	1.544539	-2.065223
C	1.623449	2.611250	-1.573953
C	-0.325025	3.593759	1.206749
C	-0.399148	4.594641	2.164100
C	-1.207997	2.520431	1.230966
C	-1.366864	4.519473	3.155803
C	-2.160281	2.452002	2.237226
C	-2.245560	3.446791	3.202161
H	-1.866550	-1.469325	0.144368
H	0.535878	-3.268354	-0.569157
H	-2.718770	-3.688573	2.245345
H	-1.735301	-2.245266	2.427242
H	-1.060445	-3.826214	2.821832
H	-0.784959	-5.576877	0.892314
H	-0.969774	-5.059371	-0.778608
H	-2.391852	-5.257137	0.244980
H	-2.532728	-3.460777	-1.921836
H	3.810687	-0.951023	0.728831
H	1.487812	1.702353	1.691174
H	3.313438	-0.323214	-1.621645
H	2.613469	1.509606	-3.116688
H	1.293733	3.405532	-2.231665
H	0.294210	5.425618	2.130339
H	-1.161316	1.743467	0.477934
H	-1.423905	5.302055	3.901353
H	-2.843859	1.613149	2.260580
H	-2.992162	3.386509	3.982969

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	1.719633
Cl2	C14	1.719380
O3	C13	1.345550
O3	C15	1.423602
O4	C13	1.204620
O5	C23	1.370583
O5	C20	1.363909
N6	C17	1.148701
C7	C10	1.508101
C7	C8	1.485841
C7	C11	1.509255
C7	C9	1.521201
C8	C12	1.478010
C8	H29	1.087420
C8	C9	1.520176
C9	H30	1.083659
C9	C13	1.468817
C10	H32	1.087545
C10	H31	1.091672
C10	H33	1.091346
C11	H36	1.091687
C11	H35	1.090570
C11	H34	1.091116
C12	H37	1.083672
C12	C14	1.325559
C15	C16	1.511591
C15	H38	1.092654
C15	C17	1.466592
C16	C18	1.386558
C16	C19	1.391228
C18	H39	1.082739
C18	C20	1.389369
C19	H40	1.082899
C19	C21	1.385196
C20	C22	1.386933
C21	C22	1.386746
C21	H41	1.081936
C22	H42	1.082673
C23	C24	1.387004
C23	C25	1.390057
C24	H43	1.082778
C24	C26	1.387660
C25	C27	1.387114
C25	H44	1.083009
C26	C28	1.387409
C26	H45	1.082374
C27	C28	1.388516
C27	H46	1.082358
C28	H47	1.081993

Solvation input


CPCM Dielectric	-0.03190260Eh
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	-2050.68144500	Eh
Nuclear Repulsion	2938.55866825	Eh
Electronic Energy	-4989.24011325	Eh
One Electron Energy	-8653.56776640	Eh
Two Electron Energy	3664.32765315	Eh
Potential Energy	-4095.17498353	Eh
Kinetic Energy	2044.49353853	Eh
Virial Ratio	2.00302662
Dispersion correction	-0.028402439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.65359	5.21002	-0.44357
y	-6.68502	4.90314	-1.78188
z	21.72036	-23.35476	-1.63440
μ [Debye]			6.24843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.681445	Eh
Final Single Point Energy	-2050.70984744
CPCM Dielectric	-0.0319026	Eh
Nuclear Repulsion	2938.55866825	Eh
Dispersion correction	-0.028402439	Eh

Report data

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