Cypermethrin_CONF163_octanol

Title:	Cypermethrin_CONF163_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456782
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_CONF163_octanol
Cl	-0.526987	-4.524446	0.773402
Cl	-3.050260	-5.429855	1.844962
O	1.243945	-0.570352	0.718333
O	0.538835	-1.163025	-1.327939
O	1.010257	4.350518	-0.379609
N	4.175367	-1.615358	1.780216
C	-2.243491	-0.574580	0.128522
C	-2.047278	-2.024006	-0.157940
C	-0.949737	-1.266527	0.545734
C	-2.245573	0.401323	-1.020974
C	-3.140256	-0.163338	1.269749
C	-2.776497	-3.080846	0.577496
C	0.318133	-1.018050	-0.154476
C	-2.199051	-4.195200	1.003098
C	2.544119	-0.274330	0.240695
C	2.803960	1.219443	0.246202
C	3.464640	-1.012048	1.109610
C	1.758190	2.084007	-0.052378
C	4.079637	1.719281	0.474693
C	2.001659	3.448664	-0.132247
C	4.302090	3.087000	0.406420
C	3.272162	3.958650	0.097232
C	-0.027434	4.039911	-1.218210
C	-1.292177	4.467055	-0.840167
C	0.168914	3.386771	-2.429213
C	-2.370107	4.240122	-1.684272
C	-0.920729	3.153991	-3.255655
C	-2.191677	3.577614	-2.890515
H	-1.837582	-2.266296	-1.197156
H	-0.849367	-1.425808	1.613458
H	-1.860268	1.372879	-0.705380
H	-3.267719	0.553076	-1.372367
H	-1.658668	0.062439	-1.872339
H	-3.101171	-0.860458	2.107435
H	-4.178283	-0.097385	0.938022
H	-2.850686	0.819412	1.645663
H	-3.838490	-2.956277	0.756855
H	2.682424	-0.659598	-0.775750
H	0.754926	1.714777	-0.220566
H	4.904827	1.058673	0.708700
H	5.294144	3.477020	0.591674
H	3.446572	5.025552	0.040075
H	-1.428139	4.980468	0.103606
H	1.156657	3.063903	-2.733894
H	-3.355196	4.578177	-1.389594
H	-0.768537	2.642735	-4.197518
H	-3.035038	3.394969	-3.543326

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	1.719582
Cl2	C14	1.719786
O3	C15	1.416411
O3	C13	1.348835
O4	C13	1.202806
O5	C20	1.362867
O5	C23	1.369865
N6	C17	1.148402
C7	C8	1.490435
C7	C9	1.525338
C7	C11	1.508545
C7	C10	1.507890
C8	C9	1.507822
C8	H29	1.087496
C8	C12	1.479709
C9	H30	1.084195
C9	C13	1.469534
C10	H33	1.088174
C10	H32	1.091462
C10	H31	1.091779
C11	H34	1.090514
C11	H35	1.091738
C11	H36	1.091311
C12	H37	1.084212
C12	C14	1.325280
C15	C16	1.516214
C15	H38	1.095774
C15	C17	1.465128
C16	C19	1.389028
C16	C18	1.389336
C18	C20	1.388505
C18	H39	1.082200
C19	C21	1.387372
C19	H40	1.082636
C20	C22	1.388137
C21	H41	1.081945
C21	C22	1.384241
C22	H42	1.082574
C23	C25	1.389846
C23	C24	1.387423
C24	H43	1.082952
C24	C26	1.387784
C25	H44	1.082918
C25	C27	1.387269
C26	C28	1.387723
C26	H45	1.082366
C27	C28	1.388558
C27	H46	1.082428
C28	H47	1.082025

Solvation input


CPCM Dielectric	-0.02889737Eh
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	-2050.68327949	Eh
Nuclear Repulsion	2829.88550374	Eh
Electronic Energy	-4880.56878324	Eh
One Electron Energy	-8434.90944343	Eh
Two Electron Energy	3554.34066020	Eh
Potential Energy	-4095.15153489	Eh
Kinetic Energy	2044.46825540	Eh
Virial Ratio	2.00303992
Dispersion correction	-0.027385883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.71324	5.82151	-1.89173
y	36.59684	-34.85627	1.74057
z	-12.41353	11.54939	-0.86414
μ [Debye]			6.89335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68327949	Eh
Final Single Point Energy	-2050.71066538
CPCM Dielectric	-0.02889737	Eh
Nuclear Repulsion	2829.88550374	Eh
Dispersion correction	-0.027385883	Eh

Report data

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