Cypermethrin_CONF9_water

Title:	Cypermethrin_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457005
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_CONF9_water
Cl	-3.178079	-0.215046	2.048434
Cl	-4.784370	-0.335884	-0.344290
O	2.041738	-1.435254	-1.122171
O	1.743505	-1.674140	1.078456
O	0.870333	3.296844	0.341005
N	4.910552	-2.366795	0.471830
C	-0.680344	-3.473127	0.233847
C	-1.189659	-2.081307	0.461735
C	0.004971	-2.309793	-0.454499
C	-0.029993	-4.183352	1.395346
C	-1.436116	-4.412437	-0.675431
C	-2.437884	-1.603466	-0.143677
C	1.316715	-1.795321	-0.041825
C	-3.336909	-0.828467	0.448966
C	3.299583	-0.831536	-0.907811
C	3.236082	0.577283	-0.342506
C	4.172213	-1.696893	-0.101803
C	2.030975	1.263854	-0.278451
C	4.419117	1.196180	0.042400
C	2.016833	2.571021	0.193976
C	4.386163	2.500882	0.510769
C	3.191604	3.195783	0.590448
C	-0.274110	2.954896	-0.343189
C	-1.438108	2.801154	0.394065
C	-0.282069	2.834410	-1.726962
C	-2.628675	2.528975	-0.265789
C	-1.475637	2.543048	-2.371277
C	-2.650874	2.388862	-1.646248
H	-0.941799	-1.665131	1.431580
H	-0.194254	-2.226180	-1.516405
H	-0.776469	-4.799301	1.899846
H	0.389972	-3.509067	2.137301
H	0.763122	-4.847739	1.048506
H	-1.817794	-3.929117	-1.573609
H	-2.280542	-4.855477	-0.145159
H	-0.782784	-5.225291	-0.995965
H	-2.653359	-1.907996	-1.160724
H	3.753246	-0.785820	-1.902305
H	1.105649	0.801679	-0.594722
H	5.365782	0.674129	-0.021085
H	5.304760	2.985052	0.813741
H	3.166330	4.213265	0.958542
H	-1.415485	2.902155	1.471780
H	0.628311	2.966868	-2.298617
H	-3.539325	2.417821	0.307670
H	-1.484747	2.443836	-3.448847
H	-3.578428	2.163783	-2.155277

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	1.720410
Cl2	C14	1.722509
O3	C13	1.349983
O3	C15	1.411595
O4	C13	1.204933
O5	C20	1.364881
O5	C23	1.376517
N6	C17	1.150203
C7	C8	1.499499
C7	C11	1.510060
C7	C10	1.508793
C7	C9	1.515527
C8	C12	1.467284
C8	H29	1.084083
C8	C9	1.522771
C9	H30	1.083663
C9	C13	1.468214
C10	H33	1.091210
C10	H32	1.086981
C10	H31	1.091394
C11	H34	1.089036
C11	H36	1.091016
C11	H35	1.091113
C12	C14	1.326686
C12	H37	1.083306
C15	C16	1.519333
C15	H38	1.094038
C15	C17	1.469685
C16	C18	1.388440
C16	C19	1.389517
C18	C20	1.389990
C18	H39	1.081601
C19	H40	1.082932
C19	C21	1.386616
C20	C22	1.388382
C21	C22	1.384271
C21	H41	1.081681
C22	H42	1.082313
C23	C24	1.386388
C23	C25	1.389031
C24	C26	1.388142
C24	H43	1.082674
C25	C27	1.387313
C25	H44	1.083110
C26	H45	1.081894
C26	C28	1.387729
C27	H46	1.082166
C27	C28	1.389468
C28	H47	1.081724

Solvation input


CPCM Dielectric	-0.04009965Eh
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	-2050.67109198	Eh
Nuclear Repulsion	2920.93472951	Eh
Electronic Energy	-4971.60582149	Eh
One Electron Energy	-8617.63681330	Eh
Two Electron Energy	3646.03099181	Eh
Potential Energy	-4095.10927667	Eh
Kinetic Energy	2044.43818470	Eh
Virial Ratio	2.00304871
Dispersion correction	-0.028102984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.29204	-13.43754	-1.14550
y	-10.25384	10.19689	-0.05695
z	-7.87340	5.35038	-2.52302
μ [Debye]			7.04451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67109198	Eh
Final Single Point Energy	-2050.69919496
CPCM Dielectric	-0.04009965	Eh
Nuclear Repulsion	2920.93472951	Eh
Dispersion correction	-0.028102984	Eh

Report data

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