Fenvalerate_CONF3_octanol

Title:	Fenvalerate_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459746
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_CONF3_octanol
Cl	-3.254228	-3.213686	-1.227964
O	2.345678	0.682706	0.862425
O	3.005142	0.063106	-1.177108
O	-2.280369	2.007508	-0.859027
N	2.612181	3.409578	2.706053
C	2.324672	-1.629480	0.412689
C	3.372310	-2.642199	-0.086185
C	0.910957	-1.974900	-0.009773
C	4.758298	-2.285593	0.440478
C	2.996536	-4.052943	0.349333
C	2.618056	-0.232730	-0.079528
C	0.549142	-2.028415	-1.353566
C	-0.046769	-2.285744	0.949490
C	2.471998	2.042797	0.483260
C	-0.730523	-2.401426	-1.732531
C	-1.331311	-2.663303	0.587472
C	1.306334	2.545323	-0.341556
C	-1.659877	-2.723831	-0.756131
C	0.044249	1.986415	-0.186672
C	1.515713	3.605213	-1.211758
C	-1.018407	2.513649	-0.910356
C	2.547447	2.789512	1.741454
C	0.444633	4.116653	-1.929109
C	-0.822777	3.580386	-1.779664
C	-2.750484	1.347856	0.245020
C	-3.523761	0.220316	0.015115
C	-2.535564	1.810249	1.537901
C	-4.086661	-0.452329	1.090172
C	-3.089230	1.116515	2.603888
C	-3.864147	-0.015291	2.387745
H	2.355673	-1.620269	1.505917
H	3.392720	-2.611858	-1.179793
H	5.500584	-2.998028	0.077725
H	5.090426	-1.294101	0.128480
H	4.781714	-2.315658	1.532430
H	3.759639	-4.763729	0.028788
H	2.048601	-4.382391	-0.076684
H	2.917735	-4.124563	1.436980
H	1.267681	-1.791109	-2.127841
H	0.211706	-2.246655	2.000537
H	3.410171	2.217760	-0.054357
H	-0.993328	-2.445081	-2.780970
H	-2.059672	-2.909584	1.347973
H	-0.109393	1.152013	0.485819
H	2.505435	4.028562	-1.328958
H	0.597223	4.942338	-2.611293
H	-1.660289	3.978253	-2.338757
H	-3.687442	-0.122450	-0.998488
H	-1.946979	2.700450	1.720209
H	-4.690418	-1.331571	0.908965
H	-2.916734	1.472054	3.611325
H	-4.294599	-0.549195	3.224758

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	1.733361
O2	C14	1.417593
O2	C11	1.341450
O3	C11	1.200848
O4	C25	1.369331
O4	C21	1.360647
N5	C22	1.148531
C6	H31	1.093706
C6	C7	1.540136
C6	C8	1.515381
C6	C11	1.509723
C7	H32	1.094219
C7	C10	1.523509
C7	C9	1.524960
C8	C12	1.392679
C8	C13	1.390701
C9	H33	1.090936
C9	H35	1.092617
C9	H34	1.091196
C10	H38	1.092847
C10	H37	1.090233
C10	H36	1.091005
C12	H39	1.082642
C12	C15	1.385747
C13	H40	1.083068
C13	C16	1.386959
C14	H41	1.095360
C14	C22	1.465035
C14	C17	1.513812
C15	H42	1.081756
C15	C18	1.386002
C16	C18	1.384517
C16	H43	1.081446
C17	C20	1.387248
C17	C19	1.388966
C19	C21	1.389580
C19	H44	1.082625
C20	H45	1.082825
C20	C23	1.386858
C21	C24	1.389926
C23	C24	1.384285
C23	H46	1.081857
C24	H47	1.082732
C25	C26	1.386420
C25	C27	1.389798
C26	H48	1.082438
C26	C28	1.387464
C27	H49	1.082648
C27	C29	1.387134
C28	H50	1.081862
C28	C30	1.387159
C29	H51	1.082170
C29	C30	1.388596
C30	H52	1.082097

Solvation input


CPCM Dielectric	-0.03106135Eh
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	-1706.65752787	Eh
Nuclear Repulsion	3056.81543537	Eh
Electronic Energy	-4763.47296324	Eh
One Electron Energy	-8408.22228595	Eh
Two Electron Energy	3644.74932271	Eh
Potential Energy	-3407.20037204	Eh
Kinetic Energy	1700.54284417	Eh
Virial Ratio	2.00359572
Dispersion correction	-0.032759589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.37680	-18.90337	0.47344
y	-9.26226	8.29390	-0.96836
z	5.42920	-5.63483	-0.20562
μ [Debye]			2.78921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65752787	Eh
Final Single Point Energy	-1706.69028746
CPCM Dielectric	-0.03106135	Eh
Nuclear Repulsion	3056.81543537	Eh
Dispersion correction	-0.032759589	Eh

Report data

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