Cypermethrin_CONF187_octanol

Title:	Cypermethrin_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456794
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_CONF187_octanol
Cl	-0.321260	-4.397315	-0.747423
Cl	-2.297929	-6.131490	0.448034
O	1.385189	-0.921210	0.334487
O	-0.197783	-0.104787	-1.021415
O	1.377845	4.607694	-0.380202
N	4.581491	-1.577777	-0.197076
C	-2.142502	-1.003264	1.263549
C	-2.093377	-2.063964	0.219876
C	-0.795347	-1.542798	0.797052
C	-2.604959	0.378919	0.876231
C	-2.518623	-1.385830	2.673829
C	-2.499574	-3.458264	0.501514
C	0.110958	-0.775046	-0.069260
C	-1.799224	-4.517394	0.122636
C	2.382496	-0.178819	-0.364888
C	2.529205	1.193381	0.242808
C	3.609173	-0.969893	-0.256239
C	1.921710	2.266797	-0.392462
C	3.183602	1.370268	1.457115
C	1.946639	3.517667	0.209796
C	3.228064	2.631553	2.028752
C	2.600947	3.707369	1.417608
C	0.139823	4.510686	-0.956386
C	-0.086758	5.288730	-2.083184
C	-0.874266	3.724376	-0.421458
C	-1.341054	5.284236	-2.675372
C	-2.121388	3.724901	-1.030188
C	-2.362630	4.501085	-2.155700
H	-2.305112	-1.728864	-0.792997
H	-0.296131	-2.187576	1.510877
H	-2.098735	1.141936	1.470855
H	-3.675519	0.468331	1.072291
H	-2.448468	0.604531	-0.176018
H	-3.603920	-1.389753	2.792870
H	-2.111319	-0.665580	3.385389
H	-2.148193	-2.371948	2.956089
H	-3.431594	-3.628181	1.028894
H	2.142019	-0.101946	-1.429315
H	1.429152	2.125335	-1.346323
H	3.660898	0.536073	1.956867
H	3.742592	2.778357	2.969112
H	2.620338	4.689038	1.873783
H	0.713476	5.896221	-2.487270
H	-0.707654	3.121895	0.462902
H	-1.514886	5.893618	-3.552860
H	-2.912647	3.115780	-0.611628
H	-3.338714	4.497322	-2.622440

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	1.719244
Cl2	C14	1.720435
O3	C13	1.344634
O3	C15	1.426496
O4	C13	1.204644
O5	C20	1.363739
O5	C23	1.368977
N6	C17	1.148227
C7	C9	1.524317
C7	C11	1.508878
C7	C8	1.488876
C7	C10	1.508082
C8	C9	1.513152
C8	H29	1.087674
C8	C12	1.479320
C9	C13	1.470146
C9	H30	1.083744
C10	H33	1.087482
C10	H32	1.092031
C10	H31	1.091804
C11	H35	1.091318
C11	H36	1.090558
C11	H34	1.091813
C12	C14	1.325064
C12	H37	1.084280
C15	H38	1.093958
C15	C17	1.463673
C15	C16	1.507896
C16	C19	1.390707
C16	C18	1.387386
C18	H39	1.082809
C18	C20	1.388529
C19	C21	1.385491
C19	H40	1.083257
C20	C22	1.386692
C21	H41	1.081928
C21	C22	1.387138
C22	H42	1.082657
C23	C24	1.387936
C23	C25	1.390255
C24	H43	1.082915
C24	C26	1.387071
C25	H44	1.082975
C25	C27	1.387756
C26	H45	1.082381
C26	C28	1.388165
C27	H46	1.082733
C27	C28	1.388321
C28	H47	1.081943

Solvation input


CPCM Dielectric	-0.02956133Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68361803	Eh
Nuclear Repulsion	2811.69246216	Eh
Electronic Energy	-4862.37608019	Eh
One Electron Energy	-8398.79959523	Eh
Two Electron Energy	3536.42351505	Eh
Potential Energy	-4095.17058295	Eh
Kinetic Energy	2044.48696492	Eh
Virial Ratio	2.00303091
Dispersion correction	-0.026401616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.73187	9.50521	-2.22666
y	35.57433	-34.43257	1.14176
z	8.50672	-7.40333	1.10339
μ [Debye]			6.95131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68361803	Eh
Final Single Point Energy	-2050.71001964
CPCM Dielectric	-0.02956133	Eh
Nuclear Repulsion	2811.69246216	Eh
Dispersion correction	-0.026401616	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License