Cypermethrin_CONF18_water

Title:	Cypermethrin_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456934
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_CONF18_water
Cl	-2.644831	0.125824	0.525453
Cl	-4.459576	-0.718428	-1.550103
O	1.745640	-1.713544	0.275652
O	2.394854	-2.214570	-1.798756
O	0.695502	3.229833	-0.667346
N	3.185935	-0.780344	3.082693
C	-0.466118	-3.801423	-0.137985
C	-0.973374	-2.399721	-0.288317
C	0.224210	-2.861056	-1.108123
C	0.161242	-4.186264	1.179358
C	-1.215525	-4.944461	-0.779786
C	-2.221618	-2.072644	-0.984540
C	1.553862	-2.253990	-0.934285
C	-2.996132	-1.033864	-0.696561
C	2.953231	-1.005134	0.488889
C	2.938519	0.381559	-0.115260
C	3.076792	-0.898486	1.943711
C	1.768101	1.132547	-0.104951
C	4.118911	0.906056	-0.619442
C	1.802312	2.433210	-0.588191
C	4.133001	2.205649	-1.105277
C	2.982709	2.975598	-1.082905
C	-0.303259	3.199719	0.273051
C	-1.572522	3.535546	-0.179175
C	-0.078452	2.928297	1.616738
C	-2.625644	3.594380	0.719789
C	-1.147731	2.974753	2.501561
C	-2.421962	3.306204	2.062467
H	-0.728101	-1.747715	0.540829
H	0.026996	-3.080464	-2.151106
H	-0.606048	-4.614135	1.826720
H	0.603854	-3.349988	1.714687
H	0.930485	-4.946610	1.035443
H	-2.063554	-5.239835	-0.159717
H	-0.560149	-5.810612	-0.880678
H	-1.592652	-4.706086	-1.773472
H	-2.539546	-2.711984	-1.799324
H	3.819563	-1.568446	0.126987
H	0.845227	0.710446	0.274102
H	5.019886	0.306370	-0.631665
H	5.048361	2.625055	-1.500234
H	2.992198	3.992278	-1.454201
H	-1.730206	3.753008	-1.228080
H	0.910496	2.686740	1.984277
H	-3.612682	3.857553	0.362858
H	-0.973791	2.757403	3.547324
H	-3.247267	3.342995	2.760802

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	1.720932
Cl2	C14	1.723282
O3	C15	1.416189
O3	C13	1.338958
O4	C13	1.206703
O5	C20	1.365980
O5	C23	1.372143
N6	C17	1.150282
C7	C8	1.498225
C7	C11	1.509985
C7	C9	1.517238
C7	C10	1.508998
C8	H29	1.082938
C8	C12	1.466226
C8	C9	1.522865
C9	H30	1.083903
C9	C13	1.471979
C10	H33	1.091134
C10	H32	1.087125
C10	H31	1.091277
C11	H36	1.089247
C11	H35	1.090832
C11	H34	1.091277
C12	C14	1.327354
C12	H37	1.083378
C15	C17	1.463950
C15	H38	1.094908
C15	C16	1.512657
C16	C19	1.386586
C16	C18	1.390672
C18	C20	1.387954
C18	H39	1.083304
C19	H40	1.082372
C19	C21	1.387507
C20	C22	1.390059
C21	H41	1.081562
C21	C22	1.384375
C22	H42	1.082400
C23	C24	1.388638
C23	C25	1.389137
C24	C26	1.385880
C24	H43	1.082754
C25	C27	1.388678
C25	H44	1.082337
C26	C28	1.388278
C26	H45	1.082083
C27	H46	1.082181
C27	C28	1.387922
C28	H47	1.081736

Solvation input


CPCM Dielectric	-0.03722615Eh
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	-2050.66986685	Eh
Nuclear Repulsion	2912.26238513	Eh
Electronic Energy	-4962.93225198	Eh
One Electron Energy	-8600.03369694	Eh
Two Electron Energy	3637.10144497	Eh
Potential Energy	-4095.12656557	Eh
Kinetic Energy	2044.45669872	Eh
Virial Ratio	2.00303903
Dispersion correction	-0.027376580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.40895	-12.70412	-0.29517
y	-11.83905	10.72886	-1.11019
z	3.82504	-4.45098	-0.62594
μ [Debye]			3.32524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66986685	Eh
Final Single Point Energy	-2050.69724343
CPCM Dielectric	-0.03722615	Eh
Nuclear Repulsion	2912.26238513	Eh
Dispersion correction	-0.027376580	Eh

Report data

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