Cypermethrin_CONF100_octanol

Title:	Cypermethrin_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456752
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_CONF100_octanol
Cl	-1.538003	-5.781672	2.078783
Cl	-4.302184	-4.979150	1.893314
O	0.511694	-0.140988	0.611366
O	1.654338	-2.058512	0.419778
O	1.516301	4.198769	-2.225156
N	0.933994	2.111551	3.003649
C	-0.755602	-2.948139	-1.346298
C	-1.014066	-3.418977	0.053611
C	-0.658870	-1.960734	-0.199918
C	0.481282	-3.464489	-2.040162
C	-1.907219	-2.732626	-2.298571
C	-2.364888	-3.725523	0.537814
C	0.627077	-1.443567	0.295873
C	-2.679617	-4.694794	1.387670
C	1.681447	0.542674	1.052575
C	2.291148	1.336631	-0.074612
C	1.248175	1.415265	2.145677
C	1.590100	2.412613	-0.608570
C	3.526155	0.970484	-0.589442
C	2.152015	3.142692	-1.644923
C	4.065807	1.697894	-1.642184
C	3.390981	2.787075	-2.166452
C	0.708628	5.013188	-1.473130
C	-0.508457	5.386617	-2.023455
C	1.108390	5.498485	-0.233519
C	-1.334686	6.255272	-1.323749
C	0.266375	6.354898	0.460068
C	-0.955403	6.737186	-0.078848
H	-0.213129	-4.009736	0.483809
H	-1.479854	-1.256239	-0.134161
H	0.888368	-2.714455	-2.721330
H	0.216844	-4.340608	-2.635911
H	1.269947	-3.763987	-1.354133
H	-1.590276	-2.096732	-3.127124
H	-2.767951	-2.252072	-1.834871
H	-2.238822	-3.683625	-2.719858
H	-3.181874	-3.108833	0.182603
H	2.416046	-0.154935	1.465682
H	0.617382	2.681685	-0.212589
H	4.064922	0.129037	-0.173095
H	5.028931	1.421944	-2.050638
H	3.818959	3.364189	-2.976505
H	-0.803013	5.003791	-2.992551
H	2.063779	5.216880	0.192057
H	-2.283207	6.548849	-1.754867
H	0.574128	6.729855	1.427766
H	-1.605757	7.407246	0.467773

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	1.721111
Cl2	C14	1.723153
O3	C13	1.345199
O3	C15	1.424914
O4	C13	1.203651
O5	C20	1.362388
O5	C23	1.371553
N6	C17	1.148756
C7	C11	1.509798
C7	C10	1.509287
C7	C8	1.499412
C7	C9	1.516085
C8	C12	1.467359
C8	H29	1.084235
C8	C9	1.522141
C9	H30	1.083814
C9	C13	1.472050
C10	H32	1.091984
C10	H31	1.091907
C10	H33	1.087349
C11	H34	1.091473
C11	H35	1.089408
C11	H36	1.091715
C12	H37	1.083489
C12	C14	1.326950
C15	C16	1.507532
C15	H38	1.094053
C15	C17	1.464244
C16	C19	1.387212
C16	C18	1.390797
C18	H39	1.084150
C18	C20	1.386648
C19	C21	1.388746
C19	H40	1.082427
C20	C22	1.390501
C21	C22	1.384400
C21	H41	1.081938
C22	H42	1.082780
C23	C25	1.389949
C23	C24	1.386940
C24	C26	1.388094
C24	H43	1.082805
C25	H44	1.083136
C25	C27	1.386901
C26	C28	1.387759
C26	H45	1.082470
C27	C28	1.388998
C27	H46	1.082471
C28	H47	1.082005

Solvation input


CPCM Dielectric	-0.02997324Eh
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	-2050.68626317	Eh
Nuclear Repulsion	2680.44206213	Eh
Electronic Energy	-4731.12832530	Eh
One Electron Energy	-8136.32717396	Eh
Two Electron Energy	3405.19884866	Eh
Potential Energy	-4095.14504699	Eh
Kinetic Energy	2044.45878382	Eh
Virial Ratio	2.00304603
Dispersion correction	-0.022846017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.34608	-12.26653	0.07955
y	25.15653	-25.00917	0.14736
z	-24.58261	22.53267	-2.04994
μ [Debye]			5.22789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68626317	Eh
Final Single Point Energy	-2050.70910919
CPCM Dielectric	-0.02997324	Eh
Nuclear Repulsion	2680.44206213	Eh
Dispersion correction	-0.022846017	Eh

Report data

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