Cypermethrin_CONF20_water

Title:	Cypermethrin_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456939
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_CONF20_water
Cl	-2.697225	0.199928	0.186909
Cl	-4.325593	-0.850302	-1.946606
O	1.736204	-1.679783	0.445487
O	2.468626	-2.261889	-1.579446
O	0.690004	3.184187	-0.752561
N	3.064290	-0.657165	3.280351
C	-0.459554	-3.762044	0.074542
C	-0.964397	-2.387180	-0.236916
C	0.284673	-2.911260	-0.936854
C	0.092314	-4.012825	1.457055
C	-1.161855	-4.971108	-0.496371
C	-2.159436	-2.139611	-1.050209
C	1.597509	-2.275893	-0.744287
C	-2.946831	-1.077378	-0.938215
C	2.933212	-0.964511	0.687670
C	2.941409	0.403366	0.042175
C	2.993158	-0.809935	2.142700
C	1.762537	1.133546	-0.049022
C	4.144698	0.931800	-0.401319
C	1.807027	2.415893	-0.578503
C	4.168878	2.211329	-0.936718
C	3.006702	2.959772	-1.020948
C	-0.337046	3.191891	0.157646
C	-0.151716	2.983966	1.518756
C	-1.595300	3.489693	-0.347613
C	-1.248940	3.050760	2.366692
C	-2.677622	3.569945	0.514498
C	-2.513759	3.340823	1.873722
H	-0.775265	-1.656741	0.540283
H	0.148002	-3.224287	-1.965498
H	0.898964	-4.746915	1.425067
H	-0.698972	-4.422082	2.087250
H	0.463818	-3.117759	1.949043
H	-1.478115	-4.836604	-1.529964
H	-2.044189	-5.214209	0.097922
H	-0.496008	-5.834817	-0.470348
H	-2.417774	-2.863571	-1.813281
H	3.814104	-1.537104	0.379115
H	0.823577	0.710763	0.287127
H	5.054481	0.349884	-0.329391
H	5.101127	2.632420	-1.287868
H	3.024084	3.959801	-1.434485
H	0.827870	2.772485	1.927316
H	-1.724051	3.654927	-1.409608
H	-1.105161	2.880521	3.425632
H	-3.656777	3.799339	0.115316
H	-3.361943	3.391185	2.543046

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	1.720383
Cl2	C14	1.723195
O3	C15	1.415307
O3	C13	1.337963
O4	C13	1.206868
O5	C20	1.366862
O5	C23	1.372358
N6	C17	1.150064
C7	C10	1.509567
C7	C8	1.497372
C7	C11	1.510299
C7	C9	1.516782
C8	H29	1.083213
C8	C12	1.466579
C8	C9	1.524713
C9	C13	1.471160
C9	H30	1.083870
C10	H33	1.086835
C10	H31	1.091144
C10	H32	1.091224
C11	H36	1.090882
C11	H34	1.089232
C11	H35	1.091236
C12	C14	1.326979
C12	H37	1.083114
C15	C17	1.464445
C15	H38	1.095007
C15	C16	1.512554
C16	C18	1.389683
C16	C19	1.387023
C18	C20	1.388072
C18	H39	1.083230
C19	H40	1.082361
C19	C21	1.387239
C20	C22	1.389526
C21	H41	1.081532
C21	C22	1.384888
C22	H42	1.082300
C23	C25	1.388228
C23	C24	1.389317
C24	C26	1.388293
C24	H43	1.082236
C25	C27	1.386036
C25	H44	1.082457
C26	H45	1.082131
C26	C28	1.388137
C27	C28	1.388106
C27	H46	1.081995
C28	H47	1.081641

Solvation input


CPCM Dielectric	-0.03740735Eh
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	-2050.66958216	Eh
Nuclear Repulsion	2913.65190603	Eh
Electronic Energy	-4964.32148819	Eh
One Electron Energy	-8602.75641868	Eh
Two Electron Energy	3638.43493049	Eh
Potential Energy	-4095.13862205	Eh
Kinetic Energy	2044.46903988	Eh
Virial Ratio	2.00303284
Dispersion correction	-0.027412653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.16759	-12.42168	-0.25409
y	-11.42918	10.30046	-1.12873
z	6.78457	-7.27024	-0.48566
μ [Debye]			3.18938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66958216	Eh
Final Single Point Energy	-2050.69699482
CPCM Dielectric	-0.03740735	Eh
Nuclear Repulsion	2913.65190603	Eh
Dispersion correction	-0.027412653	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License