Cypermethrin_CONF12_octanol

Title:	Cypermethrin_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456758
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_CONF12_octanol
Cl	-3.104105	-0.699304	1.470125
Cl	-4.572489	-0.531216	-1.007424
O	1.718667	-1.570552	0.422856
O	2.461598	-1.985972	-1.640081
O	0.894548	3.267877	-0.903553
N	2.949798	-0.608227	3.321660
C	-0.460999	-3.672153	-0.399543
C	-0.969423	-2.268441	-0.217539
C	0.216352	-2.526535	-1.123759
C	0.205939	-4.334333	0.780307
C	-1.225344	-4.641309	-1.267657
C	-2.215569	-1.789374	-0.830484
C	1.571240	-2.022504	-0.830940
C	-3.161843	-1.104012	-0.200685
C	2.934236	-0.906001	0.725748
C	3.024584	0.450880	0.061768
C	2.929875	-0.752371	2.182388
C	1.878399	1.228194	-0.064119
C	4.248826	0.902446	-0.403749
C	1.970827	2.467908	-0.680985
C	4.325854	2.152164	-1.004495
C	3.195396	2.936419	-1.147621
C	-0.248798	3.109784	-0.159485
C	-0.238755	3.329376	1.211321
C	-1.422516	2.790654	-0.823774
C	-1.428198	3.233428	1.918888
C	-2.607410	2.706695	-0.105080
C	-2.614018	2.925638	1.265126
H	-0.733437	-1.833183	0.746172
H	0.017118	-2.499874	-2.189669
H	0.966611	-5.042691	0.446305
H	-0.534770	-4.894487	1.353795
H	0.678085	-3.630950	1.463214
H	-0.572231	-5.453166	-1.592667
H	-1.639589	-4.179347	-2.163091
H	-2.050621	-5.084797	-0.707599
H	-2.372854	-1.989422	-1.883947
H	3.803307	-1.516516	0.459032
H	0.924958	0.864638	0.299815
H	5.133167	0.285725	-0.305798
H	5.276066	2.516092	-1.372298
H	3.253010	3.906540	-1.625094
H	0.683315	3.582735	1.720281
H	-1.410332	2.621382	-1.893141
H	-1.426464	3.408187	2.987083
H	-3.526537	2.462820	-0.621037
H	-3.538749	2.856243	1.822448

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	1.720095
Cl2	C14	1.723034
O3	C13	1.340895
O3	C15	1.418090
O4	C13	1.203653
O5	C20	1.359361
O5	C23	1.373270
N6	C17	1.148527
C7	C8	1.504004
C7	C11	1.509009
C7	C9	1.515168
C7	C10	1.508421
C8	H29	1.083456
C8	C12	1.469043
C8	C9	1.514566
C9	H30	1.084698
C9	C13	1.474962
C10	H33	1.088132
C10	H31	1.091765
C10	H32	1.091472
C11	H36	1.091526
C11	H35	1.089408
C11	H34	1.091467
C12	H37	1.083763
C12	C14	1.327329
C15	H38	1.095057
C15	C17	1.464726
C15	C16	1.513327
C16	C18	1.390613
C16	C19	1.385419
C18	C20	1.387789
C18	H39	1.083361
C19	H40	1.082589
C19	C21	1.388749
C20	C22	1.391697
C21	H41	1.081954
C21	C22	1.383285
C22	H42	1.082790
C23	C25	1.385907
C23	C24	1.388319
C24	C26	1.387311
C24	H43	1.083256
C25	C27	1.388360
C25	H44	1.082750
C26	H45	1.082397
C26	C28	1.388635
C27	C28	1.387604
C27	H46	1.081888
C28	H47	1.081920

Solvation input


CPCM Dielectric	-0.03193019Eh
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	-2050.68356547	Eh
Nuclear Repulsion	2918.37735855	Eh
Electronic Energy	-4969.06092402	Eh
One Electron Energy	-8612.27356305	Eh
Two Electron Energy	3643.21263903	Eh
Potential Energy	-4095.16007995	Eh
Kinetic Energy	2044.47651448	Eh
Virial Ratio	2.00303601
Dispersion correction	-0.027955369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.15390	-14.44716	-0.29326
y	-10.40981	9.43644	-0.97337
z	-3.95876	2.92381	-1.03495
μ [Debye]			3.68744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68356547	Eh
Final Single Point Energy	-2050.71152084
CPCM Dielectric	-0.03193019	Eh
Nuclear Repulsion	2918.37735855	Eh
Dispersion correction	-0.027955369	Eh

Report data

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