Cypermethrin_CONF153_octanol

Title:	Cypermethrin_CONF153_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456773
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_CONF153_octanol
Cl	-2.136772	-0.101512	-0.413393
Cl	-4.101519	-1.681425	-1.819042
O	2.073070	-1.998799	0.552966
O	2.465915	-2.451202	-1.597049
O	-0.453007	2.337468	0.429857
N	3.795515	-0.666633	3.020307
C	-0.085939	-4.103468	0.594108
C	-0.696007	-2.830975	0.098047
C	0.553869	-3.398512	-0.582614
C	0.536100	-4.110300	1.971103
C	-0.739338	-5.423700	0.255165
C	-1.948035	-2.777630	-0.667111
C	1.788640	-2.598933	-0.611901
C	-2.628742	-1.667338	-0.925648
C	3.063887	-0.980062	0.531949
C	2.500736	0.302763	-0.032728
C	3.465146	-0.814650	1.930485
C	1.309169	0.800502	0.481519
C	3.144318	0.952771	-1.074364
C	0.753301	1.944461	-0.067148
C	2.582005	2.105936	-1.605263
C	1.384970	2.603635	-1.117182
C	-0.760385	3.667948	0.529075
C	0.142950	4.593417	1.037284
C	-2.040099	4.054465	0.159081
C	-0.245467	5.919301	1.160719
C	-2.418511	5.382073	0.300144
C	-1.522847	6.320637	0.793238
H	-0.503660	-1.967078	0.723966
H	0.377708	-3.874345	-1.540339
H	0.815551	-3.123452	2.329989
H	1.421333	-4.748062	1.999503
H	-0.183377	-4.518592	2.683156
H	-1.093599	-5.478872	-0.773761
H	-1.588891	-5.610488	0.914339
H	-0.027171	-6.238745	0.393546
H	-2.348839	-3.702282	-1.064557
H	3.950348	-1.290688	-0.030153
H	0.802266	0.304687	1.301193
H	4.070010	0.561341	-1.476129
H	3.071955	2.615229	-2.424563
H	0.948803	3.490587	-1.559022
H	1.137325	4.289672	1.340551
H	-2.735418	3.321035	-0.229864
H	0.458193	6.641294	1.554533
H	-3.418444	5.681325	0.013736
H	-1.818599	7.356391	0.895188

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	1.719375
Cl2	C14	1.722621
O3	C13	1.340886
O3	C15	1.421262
O4	C13	1.204592
O5	C23	1.369125
O5	C20	1.362589
N6	C17	1.148375
C7	C11	1.511564
C7	C8	1.495827
C7	C10	1.510991
C7	C9	1.513602
C8	C12	1.468294
C8	H29	1.084016
C8	C9	1.532184
C9	H30	1.083830
C9	C13	1.471341
C10	H32	1.091414
C10	H31	1.086628
C10	H33	1.091499
C11	H35	1.091394
C11	H36	1.091160
C11	H34	1.089602
C12	C14	1.327762
C12	H37	1.083323
C15	C16	1.510510
C15	H38	1.094651
C15	C17	1.464334
C16	C19	1.386259
C16	C18	1.389973
C18	H39	1.083812
C18	C20	1.385160
C19	C21	1.388466
C19	H40	1.082376
C20	C22	1.391434
C21	H41	1.081981
C21	C22	1.385215
C22	H42	1.082658
C23	C24	1.389526
C23	C25	1.387068
C24	C26	1.387109
C24	H43	1.083057
C25	C27	1.387673
C25	H44	1.082897
C26	C28	1.388457
C26	H45	1.082359
C27	H46	1.082334
C27	C28	1.387897
C28	H47	1.081966

Solvation input


CPCM Dielectric	-0.03121197Eh
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	-2050.68232688	Eh
Nuclear Repulsion	2865.28046578	Eh
Electronic Energy	-4915.96279266	Eh
One Electron Energy	-8506.19742341	Eh
Two Electron Energy	3590.23463075	Eh
Potential Energy	-4095.16597177	Eh
Kinetic Energy	2044.48364489	Eh
Virial Ratio	2.00303191
Dispersion correction	-0.026649821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.63851	-12.11605	-0.47753
y	-3.78952	3.52666	-0.26285
z	7.87601	-8.61228	-0.73627
μ [Debye]			2.32852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68232688	Eh
Final Single Point Energy	-2050.70897671
CPCM Dielectric	-0.03121197	Eh
Nuclear Repulsion	2865.28046578	Eh
Dispersion correction	-0.026649821	Eh

Report data

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