Cypermethrin_CONF375_octanol

Title:	Cypermethrin_CONF375_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456845
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_CONF375_octanol
Cl	-2.335368	-1.480865	1.680568
Cl	-4.886683	-2.513127	0.804032
O	1.341927	-0.944978	-0.311133
O	1.519712	-2.732445	1.010006
O	1.310776	4.002099	-1.632012
N	1.848777	0.251906	2.819297
C	-0.324565	-3.992860	-1.262382
C	-1.078541	-3.715664	-0.008900
C	-0.239606	-2.614828	-0.615251
C	0.850383	-4.935612	-1.209733
C	-1.072776	-4.035506	-2.572259
C	-2.550637	-3.575368	0.022216
C	0.947430	-2.154929	0.120574
C	-3.173513	-2.647642	0.734969
C	2.453348	-0.355169	0.345260
C	2.823794	0.909889	-0.386957
C	2.103063	-0.039074	1.737342
C	1.850139	1.867770	-0.648182
C	4.139830	1.110946	-0.775121
C	2.213142	3.037924	-1.298563
C	4.484928	2.284338	-1.432054
C	3.529827	3.251074	-1.691861
C	0.252102	4.284528	-0.809708
C	-0.975288	4.510605	-1.415146
C	0.400355	4.410002	0.566195
C	-2.064890	4.869322	-0.633974
C	-0.700905	4.756750	1.335418
C	-1.935304	4.987731	0.742520
H	-0.655433	-4.156772	0.890824
H	-0.769781	-1.832611	-1.146434
H	0.515173	-5.950588	-1.431727
H	1.337122	-4.961024	-0.236851
H	1.599497	-4.665887	-1.956678
H	-1.487203	-5.031139	-2.743256
H	-0.401970	-3.810603	-3.403170
H	-1.895711	-3.320574	-2.610971
H	-3.155415	-4.281201	-0.535895
H	3.308153	-1.037818	0.365496
H	0.822144	1.701847	-0.347432
H	4.890675	0.359343	-0.567955
H	5.509324	2.449568	-1.738217
H	3.797035	4.168993	-2.200100
H	-1.073584	4.413761	-2.489126
H	1.360796	4.246549	1.039363
H	-3.021098	5.050309	-1.107863
H	-0.586341	4.853762	2.407331
H	-2.788139	5.262205	1.349165

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	1.719888
Cl2	C14	1.719830
O3	C13	1.343868
O3	C15	1.419149
O4	C13	1.205040
O5	C20	1.362015
O5	C23	1.369942
N6	C17	1.148894
C7	C9	1.524785
C7	C11	1.509111
C7	C8	1.488803
C7	C10	1.507334
C8	C9	1.511064
C8	C12	1.479094
C8	H29	1.087704
C9	H30	1.084022
C9	C13	1.470374
C10	H32	1.088145
C10	H31	1.091707
C10	H33	1.091719
C11	H35	1.091318
C11	H36	1.090802
C11	H34	1.091913
C12	C14	1.325393
C12	H37	1.084179
C15	C17	1.469867
C15	H38	1.094126
C15	C16	1.507894
C16	C18	1.390604
C16	C19	1.386739
C18	C20	1.387093
C18	H39	1.083861
C19	H40	1.082402
C19	C21	1.388345
C20	C22	1.390603
C21	H41	1.081861
C21	C22	1.383581
C22	H42	1.082720
C23	C25	1.389544
C23	C24	1.387138
C24	C26	1.387854
C24	H43	1.082808
C25	H44	1.083075
C25	C27	1.387340
C26	C28	1.387642
C26	H45	1.082433
C27	C28	1.388748
C27	H46	1.082374
C28	H47	1.081980

Solvation input


CPCM Dielectric	-0.03220608Eh
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	-2050.68535142	Eh
Nuclear Repulsion	2780.57884798	Eh
Electronic Energy	-4831.26419940	Eh
One Electron Energy	-8337.34781378	Eh
Two Electron Energy	3506.08361438	Eh
Potential Energy	-4095.16203144	Eh
Kinetic Energy	2044.47668002	Eh
Virial Ratio	2.00303680
Dispersion correction	-0.023959005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.08278	-16.71626	0.36652
y	-1.03448	0.28899	-0.74548
z	-18.27100	15.64007	-2.63093
μ [Debye]			7.01273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68535142	Eh
Final Single Point Energy	-2050.70931043
CPCM Dielectric	-0.03220608	Eh
Nuclear Repulsion	2780.57884798	Eh
Dispersion correction	-0.023959005	Eh

Report data

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