Cypermethrin_CONF5_water

Title:	Cypermethrin_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456973
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_CONF5_water
Cl	-3.870994	-0.888978	1.620438
Cl	-4.875015	-0.614602	-1.070889
O	2.295400	-1.461907	-0.872541
O	1.563506	-1.086593	1.206248
O	1.285947	3.467293	-0.881174
N	4.719073	-2.126650	1.426457
C	-0.640266	-3.164839	0.282989
C	-1.205591	-1.775562	0.272226
C	0.100149	-2.050348	-0.437979
C	-0.125487	-3.711306	1.590457
C	-1.257498	-4.217232	-0.604464
C	-2.377830	-1.431008	-0.549188
C	1.348624	-1.484254	0.089342
C	-3.547481	-1.040593	-0.062640
C	3.548816	-0.889848	-0.562438
C	3.506775	0.612416	-0.349626
C	4.173524	-1.576555	0.576195
C	2.397034	1.343674	-0.741754
C	4.612960	1.259228	0.190995
C	2.374512	2.715274	-0.525433
C	4.590823	2.634669	0.357243
C	3.465630	3.371853	0.018557
C	0.024892	3.022564	-0.562446
C	-0.244376	2.309138	0.600348
C	-0.997454	3.366074	-1.435441
C	-1.553418	1.944654	0.880919
C	-2.302443	3.000790	-1.135940
C	-2.587152	2.287083	0.019629
H	-1.117473	-1.241734	1.212987
H	0.055495	-2.102899	-1.519859
H	0.199586	-2.938556	2.283240
H	0.708985	-4.394847	1.424919
H	-0.920228	-4.274865	2.081922
H	-1.548971	-3.831456	-1.580521
H	-2.146275	-4.637307	-0.130354
H	-0.552106	-5.033070	-0.768207
H	-2.286486	-1.500254	-1.626730
H	4.174617	-1.109691	-1.432040
H	1.542930	0.869861	-1.208421
H	5.492937	0.699807	0.483519
H	5.452750	3.137206	0.774773
H	3.435862	4.442213	0.175265
H	0.545840	2.042762	1.290472
H	-0.773471	3.920009	-2.338258
H	-1.760702	1.391840	1.787759
H	-3.098170	3.272954	-1.816778
H	-3.606386	2.007620	0.249830

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	1.720581
Cl2	C14	1.720576
O3	C13	1.349853
O3	C15	1.412256
O4	C13	1.204901
O5	C23	1.374639
O5	C20	1.370058
N6	C17	1.150293
C7	C10	1.507679
C7	C8	1.499933
C7	C11	1.508668
C7	C9	1.519901
C8	H29	1.085250
C8	C12	1.472271
C8	C9	1.511574
C9	C13	1.468748
C9	H30	1.084076
C10	H33	1.091215
C10	H31	1.087549
C10	H32	1.091318
C11	H35	1.091406
C11	H34	1.089251
C11	H36	1.090863
C12	C14	1.325608
C12	H37	1.083621
C15	C16	1.517845
C15	H38	1.093694
C15	C17	1.469119
C16	C18	1.385651
C16	C19	1.390785
C18	C20	1.388736
C18	H39	1.082483
C19	H40	1.082997
C19	C21	1.385629
C20	C22	1.384760
C21	H41	1.081570
C21	C22	1.387158
C22	H42	1.082180
C23	C25	1.387556
C23	C24	1.390529
C24	C26	1.387501
C24	H43	1.082436
C25	C27	1.387851
C25	H44	1.082631
C26	C28	1.388411
C26	H45	1.082095
C27	C28	1.387724
C27	H46	1.082033
C28	H47	1.081633

Solvation input


CPCM Dielectric	-0.03862241Eh
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	-2050.67172733	Eh
Nuclear Repulsion	2924.28249731	Eh
Electronic Energy	-4974.95422464	Eh
One Electron Energy	-8624.26924456	Eh
Two Electron Energy	3649.31501992	Eh
Potential Energy	-4095.12544848	Eh
Kinetic Energy	2044.45372115	Eh
Virial Ratio	2.00304140
Dispersion correction	-0.029548499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.33293	-15.66540	-0.33246
y	-6.70976	6.34209	-0.36768
z	-1.53468	-0.64639	-2.18107
μ [Debye]			5.68521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67172733	Eh
Final Single Point Energy	-2050.70127583
CPCM Dielectric	-0.03862241	Eh
Nuclear Repulsion	2924.28249731	Eh
Dispersion correction	-0.029548499	Eh

Report data

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