Cypermethrin_CONF260_water

Title:	Cypermethrin_CONF260_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456947
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_CONF260_water
Cl	-1.738079	-3.656726	-1.858174
Cl	-3.041897	-5.970249	-0.723625
O	1.398555	-1.185333	-0.230182
O	-0.522842	-0.041899	-0.177993
O	1.565905	4.641291	0.459798
N	4.310315	-0.981128	-1.757542
C	-1.084131	-2.100908	2.174665
C	-1.870115	-2.447258	0.958411
C	-0.383961	-2.216164	0.823718
C	-1.294492	-0.753014	2.817021
C	-0.740360	-3.187904	3.162163
C	-2.406793	-3.807482	0.731381
C	0.103436	-1.034517	0.100494
C	-2.397303	-4.398757	-0.454288
C	2.030462	-0.075093	-0.856576
C	2.264014	1.059600	0.112790
C	3.302218	-0.597353	-1.358179
C	1.800813	2.326334	-0.207094
C	2.911210	0.818373	1.318591
C	1.967688	3.359225	0.706750
C	3.085769	1.863817	2.211108
C	2.609244	3.132060	1.916333
C	0.454852	4.910049	-0.300745
C	0.513448	6.044309	-1.098580
C	-0.702193	4.142377	-0.241545
C	-0.596378	6.412775	-1.845084
C	-1.799232	4.516423	-1.005471
C	-1.754671	5.648699	-1.807860
H	-2.491433	-1.647159	0.563585
H	0.236611	-3.097996	0.713636
H	-0.373350	-0.394467	3.279391
H	-2.044943	-0.840021	3.604384
H	-1.643622	0.005930	2.120411
H	-1.557419	-3.330881	3.871589
H	0.148630	-2.914791	3.732560
H	-0.542156	-4.145952	2.681010
H	-2.848824	-4.341438	1.564759
H	1.455464	0.272646	-1.720850
H	1.309154	2.492794	-1.157402
H	3.276487	-0.171114	1.563464
H	3.589183	1.691025	3.152660
H	2.735581	3.944555	2.620250
H	1.419348	6.636342	-1.128651
H	-0.759271	3.260275	0.383722
H	-0.548789	7.300380	-2.462157
H	-2.697866	3.915118	-0.965425
H	-2.615792	5.934234	-2.396907

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	1.719326
Cl2	C14	1.719776
O3	C13	1.345149
O3	C15	1.422782
O4	C13	1.206263
O5	C20	1.366056
O5	C23	1.372988
N6	C17	1.150232
C7	C9	1.525968
C7	C8	1.488960
C7	C11	1.508274
C7	C10	1.507876
C8	C9	1.510033
C8	C12	1.479789
C8	H29	1.087236
C9	C13	1.468638
C9	H30	1.083907
C10	H32	1.091186
C10	H33	1.087728
C10	H31	1.091258
C11	H36	1.090252
C11	H34	1.091473
C11	H35	1.090984
C12	C14	1.324956
C12	H37	1.083983
C15	C16	1.510545
C15	C17	1.463463
C15	H38	1.094767
C16	C18	1.386180
C16	C19	1.389608
C18	H39	1.082831
C18	C20	1.389180
C19	H40	1.082809
C19	C21	1.385644
C20	C22	1.387908
C21	H41	1.081574
C21	C22	1.386510
C22	H42	1.082409
C23	C24	1.387991
C23	C25	1.389812
C24	H43	1.082618
C24	C26	1.387353
C25	H44	1.082738
C25	C27	1.388160
C26	C28	1.388107
C26	H45	1.082075
C27	H46	1.081996
C27	C28	1.388475
C28	H47	1.081682

Solvation input


CPCM Dielectric	-0.03528257Eh
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	-2050.67036468	Eh
Nuclear Repulsion	2768.87070723	Eh
Electronic Energy	-4819.54107190	Eh
One Electron Energy	-8313.33447377	Eh
Two Electron Energy	3493.79340187	Eh
Potential Energy	-4095.13371963	Eh
Kinetic Energy	2044.46335496	Eh
Virial Ratio	2.00303601
Dispersion correction	-0.024982389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.83200	-4.31812	-1.48612
y	26.71162	-26.53170	0.17992
z	22.26651	-20.33221	1.93431
μ [Debye]			6.21701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67036468	Eh
Final Single Point Energy	-2050.69534706
CPCM Dielectric	-0.03528257	Eh
Nuclear Repulsion	2768.87070723	Eh
Dispersion correction	-0.024982389	Eh

Report data

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