Fenvalerate_CONF43_octanol

Title:	Fenvalerate_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459755
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF43_octanol
Cl	-1.445869	-3.659416	2.638899
O	2.932468	0.761797	0.206327
O	2.395635	0.124200	-1.866286
O	-2.364930	1.937039	-1.692125
N	2.979142	3.607033	1.883880
C	3.334976	-1.491537	-0.325846
C	3.855624	-2.370925	-1.471138
C	2.142782	-2.070429	0.413339
C	5.100178	-1.751898	-2.098290
C	4.165465	-3.773722	-0.962988
C	2.863202	-0.133772	-0.790555
C	0.966892	-2.382953	-0.264633
C	2.187212	-2.255314	1.790146
C	2.147047	1.941033	0.053765
C	-0.137594	-2.874692	0.411679
C	1.090579	-2.747663	2.483273
C	0.680603	1.621712	0.224487
C	-0.065642	-3.052219	1.784630
C	-0.215222	1.966902	-0.774053
C	0.250184	0.934424	1.355013
C	-1.552614	1.612962	-0.647605
C	2.621041	2.858643	1.090057
C	-1.083335	0.575517	1.460285
C	-1.990894	0.902347	0.462347
C	-3.682841	2.246736	-1.489231
C	-4.593107	1.758457	-2.415561
C	-4.099510	3.069494	-0.449818
C	-5.933757	2.096639	-2.299157
C	-5.445171	3.388292	-0.338794
C	-6.367094	2.906564	-1.258810
H	4.143779	-1.347303	0.397470
H	3.079627	-2.447148	-2.238808
H	4.916323	-0.758832	-2.510244
H	5.905467	-1.663758	-1.364968
H	5.468544	-2.374357	-2.915133
H	3.280127	-4.283266	-0.581689
H	4.907371	-3.749552	-0.160722
H	4.571539	-4.389002	-1.767201
H	0.895454	-2.241615	-1.336013
H	3.088965	-2.011451	2.338416
H	2.328475	2.421969	-0.912724
H	-1.044165	-3.109907	-0.129568
H	1.142232	-2.886291	3.554929
H	0.120393	2.499452	-1.656066
H	0.944500	0.671527	2.143124
H	-1.425814	0.026143	2.327290
H	-3.025718	0.598942	0.556357
H	-4.251762	1.123183	-3.223480
H	-3.389147	3.465813	0.265131
H	-6.641792	1.716972	-3.024602
H	-5.770505	4.027946	0.471606
H	-7.413903	3.164580	-1.167333

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	C18	1.733058
O2	C14	1.425047
O2	C11	1.341870
O3	C11	1.200985
O4	C25	1.368929
O4	C21	1.362316
N5	C22	1.148250
C6	H31	1.094601
C6	C11	1.510646
C6	C7	1.534956
C6	C8	1.517510
C7	C10	1.523830
C7	H32	1.094211
C7	C9	1.524936
C8	C12	1.392851
C8	C13	1.389876
C9	H33	1.090729
C9	H34	1.092712
C9	H35	1.091046
C10	H38	1.090974
C10	H36	1.090343
C10	H37	1.092996
C12	C15	1.385314
C12	H39	1.083021
C13	H40	1.083156
C13	C16	1.387601
C14	C22	1.463072
C14	H41	1.094676
C14	C17	1.510487
C15	H42	1.081733
C15	C18	1.386249
C16	H43	1.081819
C16	C18	1.384812
C17	C20	1.391300
C17	C19	1.385186
C19	H44	1.083602
C19	C21	1.389201
C20	H45	1.082732
C20	C23	1.384980
C21	C24	1.388905
C23	C24	1.387934
C23	H46	1.082036
C24	H47	1.082475
C25	C26	1.387475
C25	C27	1.389577
C26	C28	1.387537
C26	H48	1.082969
C27	H49	1.082976
C27	C29	1.387358
C28	H50	1.082465
C28	C30	1.387833
C29	H51	1.082473
C29	C30	1.388680
C30	H52	1.082012

Solvation input


CPCM Dielectric	-0.03156222Eh
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	-1706.65712605	Eh
Nuclear Repulsion	2948.01352587	Eh
Electronic Energy	-4654.67065192	Eh
One Electron Energy	-8190.59906655	Eh
Two Electron Energy	3535.92841463	Eh
Potential Energy	-3407.19698917	Eh
Kinetic Energy	1700.53986312	Eh
Virial Ratio	2.00359725
Dispersion correction	-0.030894288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.88628	-13.21150	-0.32521
y	-5.40000	4.23788	-1.16212
z	-14.14158	13.73289	-0.40869
μ [Debye]			3.23849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65712605	Eh
Final Single Point Energy	-1706.68802034
CPCM Dielectric	-0.03156222	Eh
Nuclear Repulsion	2948.01352587	Eh
Dispersion correction	-0.030894288	Eh

Report data

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