Cypermethrin_CONF392_water

Title:	Cypermethrin_CONF392_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456964
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_CONF392_water
Cl	-0.503718	-6.101713	1.688599
Cl	-1.991161	-5.337995	4.038625
O	0.526807	-0.146065	0.129326
O	0.769392	-1.976784	-1.123740
O	1.568552	5.315630	-1.022888
N	3.829693	-0.950913	0.021931
C	-2.235395	-2.466157	-0.313509
C	-1.346066	-3.273445	0.583432
C	-1.080686	-1.787861	0.397537
C	-2.177942	-2.747824	-1.794489
C	-3.612492	-2.060078	0.151984
C	-1.772373	-3.729769	1.910862
C	0.144158	-1.362673	-0.294923
C	-1.462734	-4.897580	2.459453
C	1.669056	0.437432	-0.485485
C	1.811414	1.829327	0.073958
C	2.868028	-0.360649	-0.201341
C	1.620945	2.915472	-0.766302
C	2.097312	2.014806	1.422801
C	1.703932	4.200734	-0.242421
C	2.189905	3.301703	1.925269
C	1.987020	4.398926	1.100316
C	0.631145	5.346325	-2.027576
C	0.989824	5.993027	-3.201473
C	-0.642958	4.814665	-1.868066
C	0.061067	6.110486	-4.225976
C	-1.556136	4.928102	-2.906782
C	-1.211751	5.573922	-4.087303
H	-0.654139	-3.923667	0.060057
H	-1.370664	-1.147179	1.222233
H	-2.959561	-3.463162	-2.053611
H	-1.230476	-3.170756	-2.118823
H	-2.362428	-1.838762	-2.369185
H	-4.317105	-2.882448	0.018520
H	-3.970610	-1.216579	-0.440070
H	-3.640600	-1.757968	1.197690
H	-2.379665	-3.058203	2.505954
H	1.549054	0.475491	-1.571984
H	1.410909	2.755179	-1.816907
H	2.249467	1.166265	2.078406
H	2.412616	3.457349	2.972248
H	2.052933	5.404511	1.495358
H	1.985140	6.405608	-3.308902
H	-0.930032	4.321018	-0.947997
H	0.340880	6.618590	-5.139612
H	-2.547919	4.512608	-2.785130
H	-1.930650	5.660174	-4.890979

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	1.721588
Cl2	C14	1.722494
O3	C13	1.344077
O3	C15	1.422390
O4	C13	1.206229
O5	C20	1.367644
O5	C23	1.374435
N6	C17	1.150244
C7	C11	1.509298
C7	C10	1.508622
C7	C8	1.499041
C7	C9	1.516254
C8	H29	1.084192
C8	C12	1.466983
C8	C9	1.520508
C9	H30	1.083828
C9	C13	1.469874
C10	H32	1.087086
C10	H31	1.090771
C10	H33	1.091194
C11	H35	1.090994
C11	H36	1.088835
C11	H34	1.091139
C12	C14	1.326880
C12	H37	1.083485
C15	C17	1.468062
C15	H38	1.093768
C15	C16	1.506856
C16	C18	1.386372
C16	C19	1.391229
C18	C20	1.390409
C18	H39	1.083319
C19	H40	1.083047
C19	C21	1.384612
C20	C22	1.386493
C21	H41	1.081661
C21	C22	1.387663
C22	H42	1.082407
C23	C24	1.387411
C23	C25	1.389764
C24	H43	1.082783
C24	C26	1.387801
C25	H44	1.082878
C25	C27	1.387693
C26	H45	1.082218
C26	C28	1.388235
C27	C28	1.388998
C27	H46	1.082159
C28	H47	1.081735

Solvation input


CPCM Dielectric	-0.04064293Eh
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	-2050.67370529	Eh
Nuclear Repulsion	2655.58886308	Eh
Electronic Energy	-4706.26256836	Eh
One Electron Energy	-8086.29793291	Eh
Two Electron Energy	3380.03536455	Eh
Potential Energy	-4095.12302401	Eh
Kinetic Energy	2044.44931872	Eh
Virial Ratio	2.00304453
Dispersion correction	-0.022204001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.97243	9.06512	-2.90731
y	32.54108	-30.34661	2.19447
z	-22.85483	22.45722	-0.39761
μ [Debye]			9.31362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67370529	Eh
Final Single Point Energy	-2050.69590929
CPCM Dielectric	-0.04064293	Eh
Nuclear Repulsion	2655.58886308	Eh
Dispersion correction	-0.022204001	Eh

Report data

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