Cypermethrin_CONF324_water

Title:	Cypermethrin_CONF324_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456955
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_CONF324_water
Cl	0.049480	-5.123964	1.466503
Cl	-2.512198	-6.444614	1.642504
O	1.041706	-0.849532	1.193931
O	1.270260	-1.784872	-0.823124
O	-0.387659	3.484311	-0.860979
N	2.953194	0.806146	3.314563
C	-1.889785	-1.775010	-0.536723
C	-1.339198	-3.159059	-0.472015
C	-0.749945	-2.102448	0.425549
C	-1.632156	-0.940120	-1.765778
C	-3.215847	-1.485139	0.120864
C	-2.112326	-4.268228	0.129204
C	0.605883	-1.602401	0.166107
C	-1.596858	-5.151684	0.971227
C	2.254939	-0.143505	0.982282
C	2.092572	0.992141	-0.004169
C	2.631530	0.375583	2.297734
C	0.942385	1.770988	0.024599
C	3.099409	1.253428	-0.920719
C	0.796940	2.801342	-0.891715
C	2.944415	2.298045	-1.821332
C	1.794638	3.071522	-1.821914
C	-0.413339	4.825652	-1.162498
C	-1.439186	5.274430	-1.980289
C	0.509791	5.713706	-0.624823
C	-1.542407	6.630165	-2.260398
C	0.401582	7.064044	-0.923826
C	-0.620522	7.528564	-1.741635
H	-0.711622	-3.452287	-1.310108
H	-1.033852	-2.124989	1.471399
H	-1.534235	0.115803	-1.505971
H	-2.475645	-1.033508	-2.451608
H	-0.739435	-1.239163	-2.310426
H	-3.291972	-0.426499	0.372792
H	-3.362173	-2.055491	1.038397
H	-4.037077	-1.724639	-0.557139
H	-3.154858	-4.379468	-0.146574
H	3.057017	-0.813947	0.656787
H	0.152961	1.582780	0.742362
H	3.992526	0.642400	-0.939839
H	3.720274	2.503408	-2.546325
H	1.679964	3.867373	-2.546325
H	-2.153645	4.570829	-2.388303
H	1.303666	5.363755	0.023097
H	-2.345273	6.980610	-2.895619
H	1.121264	7.756650	-0.507594
H	-0.699581	8.583185	-1.968805

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	1.719446
Cl2	C14	1.720502
O3	C15	1.419579
O3	C13	1.346542
O4	C13	1.205517
O5	C23	1.375052
O5	C20	1.367723
N6	C17	1.150128
C7	C11	1.508273
C7	C8	1.490948
C7	C9	1.527226
C7	C10	1.507976
C8	C12	1.479678
C8	H29	1.087306
C8	C9	1.506409
C9	H30	1.083934
C9	C13	1.468205
C10	H31	1.091816
C10	H33	1.087667
C10	H32	1.091127
C11	H34	1.090863
C11	H36	1.091543
C11	H35	1.090220
C12	C14	1.324841
C12	H37	1.084113
C15	H38	1.094883
C15	C17	1.463450
C15	C16	1.512991
C16	C19	1.386382
C16	C18	1.389374
C18	H39	1.083419
C18	C20	1.386512
C19	H40	1.082303
C19	C21	1.387931
C20	C22	1.390564
C21	C22	1.385732
C21	H41	1.081548
C22	H42	1.082266
C23	C25	1.389210
C23	C24	1.386559
C24	H43	1.082581
C24	C26	1.388212
C25	H44	1.082822
C25	C27	1.387272
C26	H45	1.082087
C26	C28	1.387843
C27	H46	1.082079
C27	C28	1.388988
C28	H47	1.081703

Solvation input


CPCM Dielectric	-0.03605938Eh
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	-2050.67049989	Eh
Nuclear Repulsion	2741.27527261	Eh
Electronic Energy	-4791.94577250	Eh
One Electron Energy	-8258.26360323	Eh
Two Electron Energy	3466.31783073	Eh
Potential Energy	-4095.13267176	Eh
Kinetic Energy	2044.46217187	Eh
Virial Ratio	2.00303666
Dispersion correction	-0.025103270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.23915	5.06462	-1.17453
y	39.18395	-38.25257	0.93139
z	-20.43333	18.41757	-2.01576
μ [Debye]			6.38507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67049989	Eh
Final Single Point Energy	-2050.69560316
CPCM Dielectric	-0.03605938	Eh
Nuclear Repulsion	2741.27527261	Eh
Dispersion correction	-0.025103270	Eh

Report data

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