Cypermethrin_CONF349_octanol

Title:	Cypermethrin_CONF349_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456835
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_CONF349_octanol
Cl	-3.229812	-3.347011	-0.302412
Cl	-3.462142	-6.210991	-0.004226
O	0.139536	-0.904053	-0.658626
O	-0.612988	-0.563878	1.416073
O	1.970849	4.687528	0.735985
N	0.090603	0.782752	-3.497581
C	0.562913	-3.464426	1.869792
C	-0.914343	-3.525305	1.699952
C	-0.088524	-2.783948	0.671336
C	1.129199	-2.646987	3.003266
C	1.388587	-4.683503	1.535637
C	-1.615285	-4.764498	1.297221
C	-0.227086	-1.324446	0.566703
C	-2.631510	-4.774337	0.446645
C	0.066326	0.487700	-0.900635
C	1.223871	1.260930	-0.304707
C	0.082284	0.629401	-2.359202
C	1.038263	2.609771	-0.039853
C	2.452117	0.655501	-0.075218
C	2.101825	3.363154	0.438912
C	3.493344	1.415297	0.438102
C	3.331051	2.769165	0.687016
C	1.262497	5.507898	-0.101510
C	1.343084	5.400023	-1.485125
C	0.495071	6.501834	0.488860
C	0.632175	6.291656	-2.275183
C	-0.199799	7.394319	-0.314918
C	-0.140553	7.290658	-1.697850
H	-1.485764	-2.882056	2.365026
H	0.068125	-3.288904	-0.275027
H	2.094806	-2.216952	2.730034
H	1.289492	-3.291386	3.870041
H	0.475483	-1.836805	3.320030
H	0.993356	-5.240897	0.685694
H	1.430869	-5.361677	2.390311
H	2.412685	-4.395427	1.292145
H	-1.304776	-5.708109	1.731307
H	-0.882964	0.902889	-0.544250
H	0.069591	3.065956	-0.209634
H	2.607796	-0.394090	-0.286887
H	4.451488	0.950860	0.630484
H	4.150580	3.362860	1.071872
H	1.951819	4.634134	-1.949818
H	0.445232	6.575976	1.568198
H	0.691944	6.205241	-3.352662
H	-0.796991	8.169909	0.147249
H	-0.690055	7.983578	-2.321352

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	1.719393
Cl2	C14	1.719654
O3	C15	1.414533
O3	C13	1.346318
O4	C13	1.203667
O5	C20	1.363588
O5	C23	1.369733
N6	C17	1.148692
C7	C11	1.509816
C7	C10	1.507863
C7	C9	1.524374
C7	C8	1.488233
C8	C9	1.513155
C8	H29	1.087481
C8	C12	1.479565
C9	C13	1.469794
C9	H30	1.084031
C10	H32	1.091899
C10	H31	1.091780
C10	H33	1.088154
C11	H35	1.091868
C11	H36	1.091354
C11	H34	1.090550
C12	H37	1.084089
C12	C14	1.325251
C15	H38	1.095693
C15	C17	1.465521
C15	C16	1.514241
C16	C18	1.387072
C16	C19	1.388452
C18	C20	1.388512
C18	H39	1.084092
C19	H40	1.081980
C19	C21	1.387422
C20	C22	1.387579
C21	C22	1.386094
C21	H41	1.082013
C22	H42	1.082689
C23	C25	1.387584
C23	C24	1.390152
C24	H43	1.083090
C24	C26	1.387297
C25	C27	1.387600
C25	H44	1.083029
C26	H45	1.082590
C26	C28	1.388678
C27	H46	1.082486
C27	C28	1.388077
C28	H47	1.082056

Solvation input


CPCM Dielectric	-0.03108550Eh
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	-2050.68415190	Eh
Nuclear Repulsion	2715.37960854	Eh
Electronic Energy	-4766.06376044	Eh
One Electron Energy	-8206.35629203	Eh
Two Electron Energy	3440.29253159	Eh
Potential Energy	-4095.15675981	Eh
Kinetic Energy	2044.47260791	Eh
Virial Ratio	2.00303821
Dispersion correction	-0.024356747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.46168	-25.41565	1.04603
y	19.13997	-19.99411	-0.85414
z	11.74822	-10.23576	1.51246
μ [Debye]			5.15382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6841519	Eh
Final Single Point Energy	-2050.70850865
CPCM Dielectric	-0.0310855	Eh
Nuclear Repulsion	2715.37960854	Eh
Dispersion correction	-0.024356747	Eh

Report data

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