Cypermethrin_CONF64_octanol

Title:	Cypermethrin_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456883
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_CONF64_octanol
Cl	-2.274939	0.123815	0.657399
Cl	-4.320878	-0.907252	-1.093933
O	2.079753	-2.066341	0.334180
O	2.249110	-2.237511	-1.883008
O	0.354679	2.638290	1.084686
N	4.151493	-1.302268	2.788405
C	-0.267851	-3.972953	0.261319
C	-0.790828	-2.582800	0.063306
C	0.321697	-3.118214	-0.839164
C	0.482192	-4.274649	1.537640
C	-1.079693	-5.155085	-0.216043
C	-2.095347	-2.289356	-0.539810
C	1.634298	-2.451563	-0.869360
C	-2.794029	-1.177542	-0.342861
C	3.206869	-1.200397	0.355122
C	2.810809	0.213362	0.003016
C	3.723611	-1.272877	1.723116
C	1.746493	0.803970	0.674521
C	3.476352	0.899295	-1.000697
C	1.360965	2.092367	0.345006
C	3.084753	2.194226	-1.314108
C	2.032818	2.799857	-0.647101
C	-0.632731	3.383764	0.503444
C	-1.208790	4.367010	1.296829
C	-1.101276	3.148206	-0.783559
C	-2.261847	5.118859	0.798209
C	-2.147813	3.917536	-1.272212
C	-2.732448	4.904124	-0.490138
H	-0.458599	-1.870687	0.809365
H	0.008189	-3.396598	-1.838829
H	1.283804	-4.993484	1.358868
H	-0.205871	-4.724145	2.256025
H	0.911831	-3.397093	2.012969
H	-1.873812	-5.385816	0.496228
H	-0.441176	-6.036356	-0.297037
H	-1.538045	-5.000165	-1.192152
H	-2.526185	-3.022666	-1.211023
H	3.998787	-1.555938	-0.311657
H	1.217788	0.277176	1.460594
H	4.295057	0.431862	-1.532444
H	3.605415	2.740672	-2.089149
H	1.745428	3.813473	-0.896397
H	-0.838925	4.533141	2.301082
H	-0.671007	2.371033	-1.401910
H	-2.710746	5.880753	1.422403
H	-2.511992	3.733540	-2.274818
H	-3.550522	5.495766	-0.879153

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	1.721483
Cl2	C14	1.722914
O3	C15	1.421509
O3	C13	1.339901
O4	C13	1.204697
O5	C20	1.363000
O5	C23	1.366950
N6	C17	1.148385
C7	C8	1.498412
C7	C11	1.511423
C7	C9	1.513013
C7	C10	1.510821
C8	H29	1.083552
C8	C12	1.466843
C8	C9	1.529324
C9	C13	1.472500
C9	H30	1.084027
C10	H32	1.091583
C10	H31	1.091451
C10	H33	1.086569
C11	H35	1.091285
C11	H34	1.091417
C11	H36	1.089438
C12	H37	1.083463
C12	C14	1.327809
C15	C16	1.509820
C15	C17	1.464132
C15	H38	1.094595
C16	C18	1.390146
C16	C19	1.385962
C18	C20	1.384622
C18	H39	1.083952
C19	H40	1.082371
C19	C21	1.388677
C20	C22	1.391476
C21	C22	1.385011
C21	H41	1.081841
C22	H42	1.082663
C23	C24	1.388552
C23	C25	1.389748
C24	H43	1.083016
C24	C26	1.386661
C25	C27	1.387764
C25	H44	1.082353
C26	C28	1.388314
C26	H45	1.082410
C27	C28	1.388090
C27	H46	1.082451
C28	H47	1.081951

Solvation input


CPCM Dielectric	-0.03202699Eh
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	-2050.68269957	Eh
Nuclear Repulsion	2892.54976627	Eh
Electronic Energy	-4943.23246585	Eh
One Electron Energy	-8560.61570542	Eh
Two Electron Energy	3617.38323957	Eh
Potential Energy	-4095.15659581	Eh
Kinetic Energy	2044.47389624	Eh
Virial Ratio	2.00303687
Dispersion correction	-0.027107902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.42053	-10.18914	-0.76862
y	-8.21969	7.69475	-0.52494
z	-1.29368	-0.03130	-1.32498
μ [Debye]			4.11576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68269957	Eh
Final Single Point Energy	-2050.70980748
CPCM Dielectric	-0.03202699	Eh
Nuclear Repulsion	2892.54976627	Eh
Dispersion correction	-0.027107902	Eh

Report data

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