Cypermethrin_CONF395_water

Title:	Cypermethrin_CONF395_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456965
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_CONF395_water
Cl	-1.687849	-4.767111	-0.915965
Cl	-3.366673	-5.378392	1.348076
O	1.195341	-0.734818	-0.018359
O	1.365108	-0.195593	2.136122
O	1.242820	4.337499	-0.431808
N	4.106044	-1.905921	1.272694
C	-1.853196	-0.480885	0.406620
C	-1.423475	-1.917711	0.408407
C	-0.737352	-0.924406	1.334827
C	-1.580234	0.339943	-0.829687
C	-3.137897	-0.077576	1.090292
C	-2.233919	-2.974395	1.026065
C	0.685973	-0.574497	1.213583
C	-2.399262	-4.200104	0.545436
C	2.557744	-0.410804	-0.216608
C	2.877874	1.069059	-0.103110
C	3.410500	-1.233955	0.650446
C	1.873260	2.005005	-0.312996
C	4.184807	1.482002	0.119655
C	2.184228	3.358270	-0.286850
C	4.478152	2.838123	0.139799
C	3.487546	3.782774	-0.063212
C	0.054598	4.071200	-1.073949
C	0.032046	3.563815	-2.366483
C	-1.120428	4.388219	-0.410602
C	-1.189443	3.368528	-2.993780
C	-2.335932	4.201179	-1.055946
C	-2.375719	3.687341	-2.344265
H	-0.848786	-2.216144	-0.460084
H	-1.029701	-0.983476	2.376978
H	-0.740774	-0.020534	-1.418838
H	-1.397397	1.382378	-0.563535
H	-2.460569	0.317924	-1.474075
H	-3.300139	-0.588580	2.038181
H	-3.992475	-0.285201	0.444332
H	-3.129559	0.994179	1.294480
H	-2.734346	-2.745567	1.959679
H	2.764318	-0.733934	-1.240894
H	0.854732	1.689993	-0.493264
H	4.979947	0.764075	0.274763
H	5.495152	3.162304	0.314735
H	3.718316	4.839951	-0.043499
H	0.954691	3.327017	-2.881632
H	-1.084517	4.784943	0.596067
H	-1.210847	2.973451	-4.000810
H	-3.254243	4.452573	-0.541659
H	-3.324761	3.536301	-2.841027

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	1.721423
Cl2	C14	1.722927
O3	C15	1.414365
O3	C13	1.342699
O4	C13	1.206595
O5	C23	1.376638
O5	C20	1.366071
N6	C17	1.150005
C7	C8	1.499711
C7	C11	1.510140
C7	C10	1.508881
C7	C9	1.517691
C8	H29	1.083331
C8	C12	1.467958
C8	C9	1.521734
C9	C13	1.470711
C9	H30	1.083991
C10	H33	1.091197
C10	H32	1.091301
C10	H31	1.087077
C11	H34	1.089009
C11	H35	1.091181
C11	H36	1.091064
C12	H37	1.083709
C12	C14	1.326916
C15	C16	1.518341
C15	H38	1.093731
C15	C17	1.468521
C16	C19	1.388604
C16	C18	1.388991
C18	C20	1.388780
C18	H39	1.081262
C19	C21	1.387632
C19	H40	1.082463
C20	C22	1.388832
C21	H41	1.081658
C21	C22	1.383792
C22	H42	1.082251
C23	C24	1.388738
C23	C25	1.386080
C24	H43	1.082925
C24	C26	1.386966
C25	H44	1.082618
C25	C27	1.388849
C26	H45	1.081967
C26	C28	1.389519
C27	C28	1.387580
C27	H46	1.082121
C28	H47	1.081788

Solvation input


CPCM Dielectric	-0.04229912Eh
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	-2050.66968957	Eh
Nuclear Repulsion	2829.44015741	Eh
Electronic Energy	-4880.10984699	Eh
One Electron Energy	-8433.75539310	Eh
Two Electron Energy	3553.64554612	Eh
Potential Energy	-4095.11213030	Eh
Kinetic Energy	2044.44244073	Eh
Virial Ratio	2.00304594
Dispersion correction	-0.027542384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08166	0.10958	-1.97208
y	36.87293	-35.25960	1.61332
z	-6.50016	4.39602	-2.10414
μ [Debye]			8.39922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66968957	Eh
Final Single Point Energy	-2050.69723196
CPCM Dielectric	-0.04229912	Eh
Nuclear Repulsion	2829.44015741	Eh
Dispersion correction	-0.027542384	Eh

Report data

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