Cypermethrin_CONF34_water

Title:	Cypermethrin_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456956
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_CONF34_water
Cl	-2.132290	-5.354394	-0.184529
Cl	-3.911362	-4.806206	2.018012
O	1.347616	-0.283487	1.216799
O	1.384903	-1.458256	-0.686686
O	1.746165	4.316551	-0.938304
N	3.572272	0.505177	3.517970
C	-1.698472	-0.946300	-0.669737
C	-1.455806	-2.282282	-0.033059
C	-0.689295	-1.062922	0.455631
C	-1.248974	-0.763441	-2.098849
C	-2.950870	-0.171923	-0.336891
C	-2.423654	-2.894598	0.883795
C	0.759862	-0.983776	0.227534
C	-2.772008	-4.174487	0.892269
C	2.740450	-0.055580	1.103783
C	3.077270	1.094987	0.180431
C	3.192212	0.253629	2.461629
C	2.194115	2.155977	0.034347
C	4.306717	1.099241	-0.464511
C	2.549948	3.219705	-0.784680
C	4.655443	2.181573	-1.258095
C	3.779121	3.241838	-1.429035
C	0.386500	4.166424	-1.066930
C	-0.176742	3.161550	-1.843792
C	-0.413359	5.109229	-0.437123
C	-1.556539	3.109888	-1.983232
C	-1.791138	5.048182	-0.591599
C	-2.369428	4.046833	-1.359383
H	-0.876630	-2.970165	-0.638708
H	-1.016351	-0.649774	1.402437
H	-0.864719	0.243957	-2.264257
H	-2.104007	-0.902483	-2.762057
H	-0.484302	-1.473183	-2.403560
H	-3.790982	-0.536606	-0.930010
H	-2.810688	0.884039	-0.572905
H	-3.227551	-0.235994	0.714155
H	-2.894251	-2.255494	1.621171
H	3.270578	-0.959491	0.784513
H	1.243768	2.162336	0.553627
H	4.986870	0.265658	-0.344800
H	5.612862	2.195266	-1.761072
H	4.045653	4.083014	-2.055833
H	0.445103	2.428853	-2.342897
H	0.039843	5.887897	0.163105
H	-1.996035	2.330401	-2.591763
H	-2.412547	5.786004	-0.101388
H	-3.443793	3.998209	-1.475335

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	1.720731
Cl2	C14	1.721771
O3	C13	1.347036
O3	C15	1.415875
O4	C13	1.204826
O5	C23	1.373962
O5	C20	1.368480
N6	C17	1.150469
C7	C8	1.499698
C7	C10	1.509254
C7	C9	1.516078
C7	C11	1.509618
C8	C9	1.520919
C8	C12	1.467066
C8	H29	1.084176
C9	H30	1.083558
C9	C13	1.469132
C10	H33	1.086879
C10	H32	1.090990
C10	H31	1.090808
C11	H34	1.091133
C11	H35	1.091059
C11	H36	1.088740
C12	C14	1.326476
C12	H37	1.083346
C15	C17	1.464051
C15	H38	1.095456
C15	C16	1.513219
C16	C19	1.388347
C16	C18	1.388165
C18	H39	1.082983
C18	C20	1.388863
C19	H40	1.082497
C19	C21	1.386661
C20	C22	1.388002
C21	C22	1.386118
C21	H41	1.081584
C22	H42	1.082355
C23	C25	1.387556
C23	C24	1.389434
C24	H43	1.082886
C24	C26	1.387787
C25	H44	1.082585
C25	C27	1.387755
C26	H45	1.082158
C26	C28	1.388468
C27	H46	1.082052
C27	C28	1.388024
C28	H47	1.081697

Solvation input


CPCM Dielectric	-0.03759196Eh
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	-2050.67234395	Eh
Nuclear Repulsion	2784.85692408	Eh
Electronic Energy	-4835.52926803	Eh
One Electron Energy	-8344.40581642	Eh
Two Electron Energy	3508.87654840	Eh
Potential Energy	-4095.12674872	Eh
Kinetic Energy	2044.45440477	Eh
Virial Ratio	2.00304137
Dispersion correction	-0.026084623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.36952	-3.55565	-1.18612
y	32.58271	-31.80370	0.77900
z	-16.34750	14.89850	-1.44900
μ [Debye]			5.15511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67234395	Eh
Final Single Point Energy	-2050.69842857
CPCM Dielectric	-0.03759196	Eh
Nuclear Repulsion	2784.85692408	Eh
Dispersion correction	-0.026084623	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License