Cypermethrin_CONF79_octanol

Title:	Cypermethrin_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456897
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_CONF79_octanol
Cl	-1.330144	-5.967838	-1.150036
Cl	-2.732199	-6.657226	1.274934
O	1.280450	-0.662942	1.487776
O	1.367647	-1.660358	-0.508484
O	-0.217724	3.695755	-0.482858
N	3.351960	1.010490	3.431525
C	-1.763634	-1.696333	0.054437
C	-1.173531	-3.077935	0.095828
C	-0.540154	-1.972227	0.910805
C	-1.638637	-0.917537	-1.231309
C	-3.040471	-1.400366	0.802387
C	-1.831804	-4.180483	0.807418
C	0.782265	-1.454595	0.521997
C	-1.940609	-5.426782	0.365763
C	2.480192	0.028161	1.173780
C	2.254971	1.142142	0.175967
C	2.952224	0.575055	2.447374
C	1.139583	1.960244	0.302700
C	3.166864	1.347388	-0.848250
C	0.931974	2.976074	-0.617613
C	2.952489	2.377565	-1.753393
C	1.836081	3.191746	-1.652580
C	-0.232799	5.036993	-0.757592
C	0.775638	5.888927	-0.325212
C	-1.337198	5.531595	-1.434690
C	0.673207	7.246684	-0.589262
C	-1.431443	6.893591	-1.680921
C	-0.426303	7.755621	-1.266438
H	-0.622892	-3.357289	-0.795393
H	-0.726497	-1.979378	1.978924
H	-0.771648	-1.198487	-1.826456
H	-1.578929	0.154696	-1.031677
H	-2.523719	-1.088840	-1.847438
H	-3.905895	-1.728863	0.223381
H	-3.139648	-0.325778	0.965685
H	-3.088307	-1.882082	1.778042
H	-2.262496	-3.970199	1.779172
H	3.250427	-0.658159	0.805787
H	0.423682	1.816468	1.103413
H	4.033328	0.705996	-0.946666
H	3.654680	2.539470	-2.560588
H	1.672584	3.976986	-2.379597
H	1.631250	5.505975	0.216364
H	-2.117842	4.855929	-1.760261
H	1.459422	7.910635	-0.254149
H	-2.295314	7.277951	-2.206804
H	-0.499685	8.816185	-1.466219

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	1.721353
Cl2	C14	1.722556
O3	C15	1.419717
O3	C13	1.344482
O4	C13	1.202872
O5	C20	1.363050
O5	C23	1.369170
N6	C17	1.148018
C7	C10	1.508407
C7	C11	1.509085
C7	C8	1.502917
C7	C9	1.518679
C8	C12	1.468093
C8	H29	1.084213
C8	C9	1.512595
C9	H30	1.084275
C9	C13	1.472381
C10	H32	1.092292
C10	H31	1.088486
C10	H33	1.091939
C11	H35	1.091440
C11	H34	1.091841
C11	H36	1.089147
C12	H37	1.083522
C12	C14	1.326710
C15	H38	1.095315
C15	C17	1.464223
C15	C16	1.512385
C16	C18	1.389044
C16	C19	1.386613
C18	C20	1.386358
C18	H39	1.083664
C19	H40	1.082511
C19	C21	1.387986
C20	C22	1.391072
C21	C22	1.385432
C21	H41	1.082058
C22	H42	1.082537
C23	C24	1.389133
C23	C25	1.386647
C24	H43	1.082603
C24	C26	1.386982
C25	H44	1.082555
C25	C27	1.387280
C26	C28	1.387986
C26	H45	1.082250
C27	C28	1.387515
C27	H46	1.081924
C28	H47	1.081709

Solvation input


CPCM Dielectric	-0.03152515Eh
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	-2050.68666855	Eh
Nuclear Repulsion	2692.26565792	Eh
Electronic Energy	-4742.95232647	Eh
One Electron Energy	-8159.88919001	Eh
Two Electron Energy	3416.93686355	Eh
Potential Energy	-4095.17103427	Eh
Kinetic Energy	2044.48436572	Eh
Virial Ratio	2.00303368
Dispersion correction	-0.023856204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05813	0.25323	-0.80490
y	42.71012	-41.49681	1.21330
z	-7.78846	6.67913	-1.10933
μ [Debye]			4.65266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68666855	Eh
Final Single Point Energy	-2050.71052475
CPCM Dielectric	-0.03152515	Eh
Nuclear Repulsion	2692.26565792	Eh
Dispersion correction	-0.023856204	Eh

Report data

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