Cypermethrin_CONF58_water

Title:	Cypermethrin_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456981
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_CONF58_water
Cl	-1.408143	-5.020064	0.118163
Cl	-3.693909	-4.849795	1.869800
O	1.282791	-0.794587	0.233941
O	0.819609	0.619479	1.893121
O	1.648938	3.676092	-2.042550
N	3.572931	-1.207266	2.682731
C	-1.737795	-0.608335	-0.425250
C	-1.390651	-1.879466	0.291693
C	-0.978219	-0.542196	0.886525
C	-1.066398	-0.333432	-1.747408
C	-3.156551	-0.094202	-0.377452
C	-2.396313	-2.672613	1.008657
C	0.432824	-0.163412	1.060759
C	-2.478227	-3.996943	0.996936
C	2.660752	-0.486227	0.337937
C	3.002345	0.946900	-0.021507
C	3.160354	-0.861988	1.666384
C	2.172807	1.637619	-0.891618
C	4.156097	1.549156	0.465598
C	2.466051	2.954423	-1.213789
C	4.460902	2.849528	0.091076
C	3.611157	3.569829	-0.733783
C	0.286469	3.583707	-1.880838
C	-0.306391	3.504097	-0.625182
C	-0.487632	3.625728	-3.030821
C	-1.689890	3.469586	-0.534012
C	-1.871375	3.599174	-2.922265
C	-2.478252	3.517310	-1.677024
H	-0.589662	-2.447232	-0.165958
H	-1.574864	-0.196146	1.722922
H	-0.089873	-0.800851	-1.847227
H	-0.953460	0.741031	-1.908244
H	-1.693664	-0.719852	-2.552988
H	-3.619068	-0.196079	0.603156
H	-3.775338	-0.628957	-1.100052
H	-3.179653	0.963635	-0.640545
H	-3.131054	-2.143318	1.603525
H	3.143226	-1.160845	-0.374953
H	1.291745	1.170938	-1.312586
H	4.821769	1.021010	1.136143
H	5.359715	3.317291	0.469600
H	3.831785	4.595871	-0.997860
H	0.292806	3.472972	0.275970
H	-0.011630	3.684034	-4.001444
H	-2.152586	3.406401	0.442193
H	-2.474451	3.634303	-3.819980
H	-3.556635	3.490523	-1.596109

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	1.721656
Cl2	C14	1.722536
O3	C15	1.415866
O3	C13	1.343300
O4	C13	1.206378
O5	C20	1.369425
O5	C23	1.375139
N6	C17	1.149956
C7	C10	1.508127
C7	C8	1.500097
C7	C9	1.517262
C7	C11	1.509797
C8	C9	1.520597
C8	C12	1.467813
C8	H29	1.083229
C9	H30	1.084111
C9	C13	1.471352
C10	H32	1.092288
C10	H33	1.091669
C10	H31	1.087219
C11	H36	1.090308
C11	H34	1.088987
C11	H35	1.091335
C12	C14	1.326913
C12	H37	1.083451
C15	C17	1.468186
C15	C16	1.516489
C15	H38	1.093665
C16	C19	1.389650
C16	C18	1.386477
C18	C20	1.386996
C18	H39	1.082255
C19	C21	1.387134
C19	H40	1.082445
C20	C22	1.385784
C21	C22	1.386107
C21	H41	1.081641
C22	H42	1.082209
C23	C25	1.386888
C23	C24	1.390860
C24	H43	1.082627
C24	C26	1.386929
C25	H44	1.082629
C25	C27	1.388249
C26	H45	1.082153
C26	C28	1.389341
C27	H46	1.082048
C27	C28	1.387669
C28	H47	1.081746

Solvation input


CPCM Dielectric	-0.04030112Eh
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	-2050.66965131	Eh
Nuclear Repulsion	2865.49795712	Eh
Electronic Energy	-4916.16760843	Eh
One Electron Energy	-8505.89686657	Eh
Two Electron Energy	3589.72925815	Eh
Potential Energy	-4095.12789226	Eh
Kinetic Energy	2044.45824096	Eh
Virial Ratio	2.00303817
Dispersion correction	-0.029244139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55144	-0.65769	-1.20913
y	33.59374	-32.84486	0.74888
z	-15.25693	12.88234	-2.37459
μ [Debye]			7.03555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66965131	Eh
Final Single Point Energy	-2050.69889544
CPCM Dielectric	-0.04030112	Eh
Nuclear Repulsion	2865.49795712	Eh
Dispersion correction	-0.029244139	Eh

Report data

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