Cypermethrin_CONF181_water

Title:	Cypermethrin_CONF181_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456935
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_CONF181_water
Cl	-0.710286	-3.936669	2.084593
Cl	-3.398529	-4.990963	2.059583
O	0.906389	-0.343868	1.082498
O	1.374910	-1.552752	-0.737574
O	1.594594	4.160188	-1.311137
N	2.584957	0.966054	3.603350
C	-1.732160	-1.313210	-1.225963
C	-1.416809	-2.630375	-0.609626
C	-0.886737	-1.371739	0.041547
C	-1.113109	-0.964671	-2.555852
C	-3.110679	-0.729698	-1.033815
C	-2.438016	-3.432869	0.098529
C	0.561195	-1.128496	0.045035
C	-2.214475	-4.035793	1.256856
C	2.282584	-0.012043	1.198183
C	2.725454	1.014024	0.180801
C	2.432391	0.527371	2.550996
C	1.915709	2.110942	-0.084806
C	3.945540	0.859835	-0.460290
C	2.333994	3.045718	-1.020560
C	4.361636	1.819485	-1.371724
C	3.557193	2.909115	-1.663860
C	0.224475	4.064776	-1.379517
C	-0.403553	3.013247	-2.035438
C	-0.513540	5.094270	-0.815197
C	-1.788240	2.999304	-2.117463
C	-1.898184	5.072170	-0.914674
C	-2.540914	4.024703	-1.559500
H	-0.666769	-3.219564	-1.131932
H	-1.398673	-1.043228	0.938450
H	-0.923709	0.107335	-2.630136
H	-1.805731	-1.231038	-3.355832
H	-0.179704	-1.488279	-2.748253
H	-3.796341	-1.115887	-1.789999
H	-3.081016	0.356315	-1.135586
H	-3.528817	-0.959127	-0.053419
H	-3.411377	-3.557937	-0.362116
H	2.913700	-0.904090	1.130301
H	0.971645	2.235442	0.432189
H	4.566228	-0.001577	-0.249760
H	5.312185	1.708879	-1.875907
H	3.872741	3.650413	-2.386699
H	0.174042	2.213540	-2.482296
H	-0.009371	5.906741	-0.307557
H	-2.278557	2.180643	-2.628322
H	-2.474388	5.876570	-0.476656
H	-3.620157	4.007631	-1.630071

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	1.719755
Cl2	C14	1.720088
O3	C15	1.420353
O3	C13	1.345782
O4	C13	1.206069
O5	C20	1.368646
O5	C23	1.375138
N6	C17	1.150290
C7	C8	1.488033
C7	C9	1.524712
C7	C11	1.509212
C7	C10	1.507749
C8	H29	1.087431
C8	C9	1.512999
C8	C12	1.479305
C9	H30	1.083713
C9	C13	1.468226
C10	H31	1.091140
C10	H32	1.091167
C10	H33	1.087395
C11	H35	1.091174
C11	H36	1.090254
C11	H34	1.091370
C12	H37	1.084098
C12	C14	1.324843
C15	C16	1.511295
C15	C17	1.464074
C15	H38	1.094835
C16	C19	1.386860
C16	C18	1.389051
C18	C20	1.387229
C18	H39	1.083532
C19	H40	1.082408
C19	C21	1.387363
C20	C22	1.388780
C21	H41	1.081655
C21	C22	1.385556
C22	H42	1.082400
C23	C25	1.386716
C23	C24	1.389376
C24	H43	1.082972
C24	C26	1.387184
C25	H44	1.082587
C25	C27	1.388389
C26	C28	1.388987
C26	H45	1.082402
C27	C28	1.387836
C27	H46	1.082095
C28	H47	1.081683

Solvation input


CPCM Dielectric	-0.03735698Eh
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	-2050.67074212	Eh
Nuclear Repulsion	2838.16010383	Eh
Electronic Energy	-4888.83084595	Eh
One Electron Energy	-8451.57302143	Eh
Two Electron Energy	3562.74217548	Eh
Potential Energy	-4095.13522200	Eh
Kinetic Energy	2044.46447988	Eh
Virial Ratio	2.00303564
Dispersion correction	-0.027070664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.00025	1.60090	-1.39935
y	25.85093	-26.01487	-0.16394
z	-26.79021	24.56852	-2.22168
μ [Debye]			6.68689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67074212	Eh
Final Single Point Energy	-2050.69781279
CPCM Dielectric	-0.03735698	Eh
Nuclear Repulsion	2838.16010383	Eh
Dispersion correction	-0.027070664	Eh

Report data

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