Cypermethrin_CONF60_water

Title:	Cypermethrin_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456984
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_CONF60_water
Cl	-4.466076	-2.745522	-0.192035
Cl	-4.050112	-5.587710	0.070385
O	1.751505	-1.363367	-0.549394
O	-0.159378	-0.203977	-0.484292
O	2.071063	4.498365	0.058200
N	4.695067	-1.142231	-2.017898
C	-0.531216	-2.229781	1.955842
C	-1.501724	-2.500793	0.841077
C	-0.026506	-2.372834	0.531899
C	-0.583776	-0.871715	2.611147
C	-0.136898	-3.331061	2.908258
C	-2.140646	-3.810473	0.669395
C	0.461205	-1.200154	-0.210891
C	-3.381971	-4.009353	0.245356
C	2.392055	-0.250778	-1.161894
C	2.609845	0.884657	-0.188913
C	3.677297	-0.767848	-1.634502
C	2.211240	2.163529	-0.544159
C	3.196233	0.636583	1.046742
C	2.397139	3.204936	0.356375
C	3.380057	1.688239	1.930085
C	2.977567	2.972202	1.594685
C	0.957835	4.778680	-0.697057
C	-0.252918	4.127216	-0.497491
C	1.073342	5.794805	-1.634362
C	-1.352369	4.500736	-1.257419
C	-0.038339	6.165610	-2.377879
C	-1.252338	5.517612	-2.198047
H	-2.102133	-1.645653	0.552745
H	0.515637	-3.290559	0.333591
H	0.410128	-0.561308	2.939157
H	-1.222371	-0.920099	3.494399
H	-0.985737	-0.095142	1.963669
H	-0.894397	-3.455604	3.683810
H	0.802812	-3.077099	3.400955
H	0.004990	-4.292871	2.417398
H	-1.556782	-4.694049	0.897621
H	1.833815	0.096585	-2.037411
H	1.760601	2.337658	-1.513688
H	3.510025	-0.362748	1.320905
H	3.835540	1.508854	2.894525
H	3.115883	3.791600	2.288195
H	-0.347108	3.340076	0.240031
H	2.023587	6.293793	-1.775909
H	-2.296234	3.994307	-1.104771
H	0.051910	6.960798	-3.106173
H	-2.115354	5.804966	-2.783401

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	1.721587
Cl2	C14	1.722858
O3	C13	1.343911
O3	C15	1.422433
O4	C13	1.205089
O5	C20	1.366818
O5	C23	1.374142
N6	C17	1.150222
C7	C8	1.502676
C7	C11	1.508443
C7	C9	1.517501
C7	C10	1.508818
C8	H29	1.083924
C8	C9	1.512691
C8	C12	1.467296
C9	C13	1.471318
C9	H30	1.084188
C10	H33	1.088056
C10	H32	1.090999
C10	H31	1.091691
C11	H36	1.089107
C11	H34	1.091236
C11	H35	1.091010
C12	C14	1.326744
C12	H37	1.083370
C15	C16	1.511072
C15	C17	1.463751
C15	H38	1.094908
C16	C18	1.385857
C16	C19	1.390049
C18	H39	1.083228
C18	C20	1.389262
C19	H40	1.082725
C19	C21	1.385665
C20	C22	1.387254
C21	H41	1.081567
C21	C22	1.386742
C22	H42	1.082359
C23	C25	1.387225
C23	C24	1.389300
C24	H43	1.082774
C24	C26	1.387732
C25	H44	1.082585
C25	C27	1.387858
C26	C28	1.388821
C26	H45	1.081967
C27	H46	1.082073
C27	C28	1.387816
C28	H47	1.081669

Solvation input


CPCM Dielectric	-0.03723054Eh
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	-2050.67264904	Eh
Nuclear Repulsion	2731.27566284	Eh
Electronic Energy	-4781.94831188	Eh
One Electron Energy	-8237.86901619	Eh
Two Electron Energy	3455.92070430	Eh
Potential Energy	-4095.13228191	Eh
Kinetic Energy	2044.45963287	Eh
Virial Ratio	2.00303895
Dispersion correction	-0.024317344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.51346	-18.00905	-0.49559
y	22.20835	-22.19074	0.01761
z	13.60784	-12.12189	1.48596
μ [Debye]			3.98178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67264904	Eh
Final Single Point Energy	-2050.69696639
CPCM Dielectric	-0.03723054	Eh
Nuclear Repulsion	2731.27566284	Eh
Dispersion correction	-0.024317344	Eh

Report data

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