Fenvalerate_CONF165_octanol

Title:	Fenvalerate_CONF165_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459732
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_CONF165_octanol
Cl	3.799433	-5.293445	-3.410147
O	0.680120	0.386670	0.086010
O	2.645491	-0.113642	1.005321
O	-3.591972	3.115043	-0.662027
N	1.428265	2.883974	2.272205
C	1.017433	-1.872311	0.699381
C	1.135264	-2.427687	2.134559
C	1.734613	-2.714798	-0.332771
C	0.385592	-1.539136	3.122265
C	0.595877	-3.850948	2.192612
C	1.557975	-0.463849	0.631528
C	3.102990	-2.963810	-0.250231
C	1.020250	-3.277277	-1.384317
C	1.090475	1.740510	-0.057750
C	3.741686	-3.753625	-1.192431
C	1.643680	-4.072446	-2.335233
C	0.012996	2.485040	-0.803479
C	3.004714	-4.303013	-2.230432
C	-1.300033	2.426594	-0.349334
C	0.347206	3.237988	-1.918362
C	-2.278408	3.146149	-1.018960
C	1.290485	2.353387	1.262748
C	-0.646357	3.942956	-2.584803
C	-1.955106	3.906632	-2.138023
C	-3.959033	2.959291	0.649159
C	-3.344413	3.665167	1.676439
C	-5.023637	2.109382	0.909931
C	-3.800260	3.500641	2.976167
C	-5.478534	1.966631	2.213379
C	-4.865524	2.653392	3.251739
H	-0.043279	-1.845482	0.436032
H	2.193390	-2.444498	2.413184
H	0.773577	-0.519174	3.158172
H	-0.676753	-1.482740	2.873692
H	0.465743	-1.941917	4.132961
H	1.148916	-4.532982	1.546199
H	-0.455086	-3.888105	1.895496
H	0.663990	-4.240353	3.209455
H	3.691536	-2.547009	0.556718
H	-0.044975	-3.099036	-1.467266
H	2.037756	1.806166	-0.601508
H	4.804859	-3.937471	-1.113526
H	1.069169	-4.503519	-3.144111
H	-1.551857	1.827546	0.517927
H	1.372342	3.278043	-2.263780
H	-0.396078	4.533607	-3.456013
H	-2.729441	4.462171	-2.652061
H	-2.521307	4.338766	1.472987
H	-5.494828	1.569763	0.097827
H	-3.319860	4.047586	3.777178
H	-6.311984	1.306337	2.415164
H	-5.217574	2.533741	4.267878

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	1.733281
O2	C14	1.421950
O2	C11	1.338507
O3	C11	1.202105
O4	C25	1.370475
O4	C21	1.361550
N5	C22	1.148699
C6	C11	1.510151
C6	C7	1.543393
C6	C8	1.513099
C6	H31	1.093244
C7	H32	1.094324
C7	C10	1.523148
C7	C9	1.525482
C8	C12	1.393297
C8	C13	1.390124
C9	H35	1.090946
C9	H34	1.092495
C9	H33	1.091854
C10	H36	1.090354
C10	H38	1.090984
C10	H37	1.092786
C12	H39	1.082255
C12	C15	1.385453
C13	C16	1.387516
C13	H40	1.083215
C14	H41	1.094223
C14	C22	1.469468
C14	C17	1.507116
C15	H42	1.081833
C15	C18	1.386507
C16	C18	1.384398
C16	H43	1.081744
C17	C19	1.390579
C17	C20	1.386215
C19	H44	1.083705
C19	C21	1.386858
C20	C23	1.388629
C20	H45	1.082507
C21	C24	1.391100
C23	H46	1.081903
C23	C24	1.383386
C24	H47	1.082799
C25	C26	1.389720
C25	C27	1.386986
C26	H48	1.082881
C26	C28	1.387140
C27	C29	1.387907
C27	H49	1.082923
C28	C30	1.388725
C28	H50	1.082382
C29	C30	1.387665
C29	H51	1.082287
C30	H52	1.082032

Solvation input


CPCM Dielectric	-0.03292492Eh
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	-1706.65879837	Eh
Nuclear Repulsion	2835.80513297	Eh
Electronic Energy	-4542.46393134	Eh
One Electron Energy	-7966.03353083	Eh
Two Electron Energy	3423.56959948	Eh
Potential Energy	-3407.19662541	Eh
Kinetic Energy	1700.53782705	Eh
Virial Ratio	2.00359943
Dispersion correction	-0.026699258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.35699	13.96941	-1.38758
y	1.85154	-2.22179	-0.37026
z	21.66397	-22.47811	-0.81414
μ [Debye]			4.19612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65879837	Eh
Final Single Point Energy	-1706.68549763
CPCM Dielectric	-0.03292492	Eh
Nuclear Repulsion	2835.80513297	Eh
Dispersion correction	-0.026699258	Eh

Report data

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