Cypermethrin_CONF54_octanol

Title:	Cypermethrin_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456875
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_CONF54_octanol
Cl	-0.702052	-4.378482	1.329127
Cl	-3.495126	-5.030385	1.679046
O	1.152767	-0.481929	0.932048
O	1.230351	-1.535069	-1.041181
O	1.502925	3.934147	-1.549955
N	3.319746	-0.067905	3.377957
C	-1.865505	-0.821721	-0.952426
C	-1.648901	-2.271453	-0.688204
C	-0.858950	-1.259121	0.107133
C	-1.392052	-0.246591	-2.263294
C	-3.103686	-0.148238	-0.414193
C	-2.653518	-3.104037	0.010699
C	0.590598	-1.137708	-0.103257
C	-2.329806	-4.040952	0.890372
C	2.545531	-0.253082	0.888152
C	2.930995	1.010456	0.140191
C	2.962368	-0.146903	2.289554
C	1.965101	1.883347	-0.340458
C	4.282241	1.277712	-0.034049
C	2.367642	3.038040	-1.004055
C	4.665859	2.437481	-0.689306
C	3.717494	3.322039	-1.173476
C	0.159138	3.891141	-1.278378
C	-0.708417	3.742537	-2.349724
C	-0.322834	4.062542	0.012863
C	-2.078243	3.770124	-2.124961
C	-1.693612	4.073229	0.225671
C	-2.574789	3.928531	-0.838783
H	-1.073719	-2.800749	-1.444406
H	-1.179165	-1.090722	1.129106
H	-1.085946	0.794704	-2.145322
H	-2.209294	-0.266285	-2.986843
H	-0.560978	-0.796939	-2.699270
H	-3.937840	-0.267502	-1.108536
H	-2.928997	0.922195	-0.289908
H	-3.413895	-0.544789	0.553109
H	-3.703274	-2.963000	-0.220806
H	3.075406	-1.109689	0.456544
H	0.913107	1.674016	-0.202183
H	5.031410	0.591035	0.341314
H	5.716743	2.656582	-0.825026
H	4.017000	4.225939	-1.688904
H	-0.314904	3.615150	-3.350572
H	0.360682	4.190392	0.843357
H	-2.757237	3.659944	-2.960680
H	-2.073213	4.205112	1.230619
H	-3.642913	3.944706	-0.665990

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	1.719307
Cl2	C14	1.720161
O3	C15	1.412122
O3	C13	1.348309
O4	C13	1.202864
O5	C20	1.359687
O5	C23	1.371629
N6	C17	1.148295
C7	C8	1.489447
C7	C9	1.525496
C7	C10	1.507749
C7	C11	1.508763
C8	C12	1.480175
C8	H29	1.087580
C8	C9	1.510430
C9	H30	1.084124
C9	C13	1.469760
C10	H32	1.091694
C10	H31	1.091748
C10	H33	1.087953
C11	H35	1.091691
C11	H34	1.091856
C11	H36	1.090484
C12	C14	1.325301
C12	H37	1.084193
C15	C17	1.465931
C15	H38	1.095823
C15	C16	1.518077
C16	C19	1.388399
C16	C18	1.387773
C18	H39	1.081495
C18	C20	1.391300
C19	H40	1.083364
C19	C21	1.386214
C20	C22	1.389770
C21	H41	1.082027
C21	C22	1.384290
C22	H42	1.082777
C23	C25	1.388877
C23	C24	1.386549
C24	C26	1.388417
C24	H43	1.082948
C25	H44	1.083171
C25	C27	1.387240
C26	C28	1.387770
C26	H45	1.082404
C27	C28	1.389415
C27	H46	1.082317
C28	H47	1.082131

Solvation input


CPCM Dielectric	-0.03016947Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68347057	Eh
Nuclear Repulsion	2843.24900587	Eh
Electronic Energy	-4893.93247644	Eh
One Electron Energy	-8461.64013110	Eh
Two Electron Energy	3567.70765466	Eh
Potential Energy	-4095.14340096	Eh
Kinetic Energy	2044.45993040	Eh
Virial Ratio	2.00304410
Dispersion correction	-0.027563749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.80277	2.08930	-1.71346
y	32.26533	-31.37617	0.88916
z	-18.89949	17.31835	-1.58114
μ [Debye]			6.34256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68347057	Eh
Final Single Point Energy	-2050.71103431
CPCM Dielectric	-0.03016947	Eh
Nuclear Repulsion	2843.24900587	Eh
Dispersion correction	-0.027563749	Eh

Report data

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