Fenvalerate_CONF74_octanol

Title:	Fenvalerate_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459767
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_CONF74_octanol
Cl	-2.048963	-3.477967	3.277430
O	1.942390	0.534927	-0.338329
O	3.799021	-0.293274	0.571375
O	-2.424959	3.036308	-0.752206
N	2.169891	1.865504	2.778341
C	2.279202	-1.790520	-0.567557
C	1.893818	-1.770631	-2.058160
C	1.168014	-2.220910	0.370311
C	3.054744	-1.264493	-2.908573
C	1.481728	-3.168108	-2.503523
C	2.789516	-0.462408	-0.057807
C	1.451457	-3.102022	1.408424
C	-0.130410	-1.730399	0.252342
C	2.243149	1.828543	0.161863
C	0.472170	-3.495890	2.308491
C	-1.121180	-2.113994	1.141603
C	1.205369	2.778766	-0.379863
C	-0.810839	-2.995335	2.165278
C	-0.140020	2.442849	-0.287404
C	1.599330	3.974949	-0.959955
C	-1.089989	3.305267	-0.813344
C	2.209574	1.823499	1.630798
C	0.633179	4.843174	-1.451021
C	-0.709449	4.510873	-1.391292
C	-2.856521	1.739592	-0.869553
C	-2.401605	0.912146	-1.889531
C	-3.805773	1.293645	0.037087
C	-2.903322	-0.377143	-1.989113
C	-4.309658	0.005523	-0.083304
C	-3.857377	-0.836266	-1.089583
H	3.111448	-2.489866	-0.448107
H	1.042586	-1.099453	-2.204681
H	2.793287	-1.293472	-3.967308
H	3.328855	-0.232668	-2.679188
H	3.944447	-1.883628	-2.772763
H	2.299042	-3.881273	-2.371968
H	1.212161	-3.167273	-3.560748
H	0.620372	-3.543356	-1.949903
H	2.454771	-3.494573	1.521416
H	-0.395565	-1.045617	-0.543094
H	3.243385	2.148057	-0.146260
H	0.713369	-4.184493	3.107057
H	-2.124875	-1.725418	1.031124
H	-0.443416	1.518908	0.190953
H	2.649209	4.228554	-1.031666
H	0.931158	5.779076	-1.904705
H	-1.462200	5.178350	-1.791420
H	-1.667371	1.265419	-2.603186
H	-4.149847	1.949797	0.826818
H	-2.547309	-1.023502	-2.781184
H	-5.051208	-0.342585	0.624142
H	-4.245938	-1.842597	-1.173947

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	1.732849
O2	C14	1.419187
O2	C11	1.338280
O3	C11	1.201489
O4	C21	1.363166
O4	C25	1.371674
N5	C22	1.148997
C6	C7	1.539745
C6	H31	1.093612
C6	C8	1.516434
C6	C11	1.511339
C7	H32	1.093867
C7	C10	1.523518
C7	C9	1.525492
C8	C12	1.390819
C8	C13	1.392991
C9	H33	1.090926
C9	H35	1.092403
C9	H34	1.091979
C10	H37	1.091051
C10	H36	1.092663
C10	H38	1.090523
C12	H39	1.083283
C12	C15	1.387175
C13	C16	1.385480
C13	H40	1.082567
C14	H41	1.094304
C14	C22	1.469327
C14	C17	1.507773
C15	H42	1.081693
C15	C18	1.384622
C16	C18	1.385996
C16	H43	1.081943
C17	C20	1.386566
C17	C19	1.389770
C19	C21	1.386657
C19	H44	1.083763
C20	H45	1.082453
C20	C23	1.388671
C21	C24	1.390079
C23	C24	1.384428
C23	H46	1.081912
C24	H47	1.082711
C25	C26	1.389953
C25	C27	1.386342
C26	H48	1.083146
C26	C28	1.387048
C27	C29	1.388399
C27	H49	1.082865
C28	H50	1.082544
C28	C30	1.389305
C29	C30	1.387719
C29	H51	1.082384
C30	H52	1.082035

Solvation input


CPCM Dielectric	-0.03490121Eh
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	-1706.65697794	Eh
Nuclear Repulsion	3028.93817364	Eh
Electronic Energy	-4735.59515158	Eh
One Electron Energy	-8351.90720825	Eh
Two Electron Energy	3616.31205666	Eh
Potential Energy	-3407.19738928	Eh
Kinetic Energy	1700.54041134	Eh
Virial Ratio	2.00359684
Dispersion correction	-0.031988946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.80782	-8.95946	-0.15165
y	-3.68566	3.59318	-0.09248
z	-27.68123	24.51060	-3.17063
μ [Debye]			8.07174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65697794	Eh
Final Single Point Energy	-1706.68896689
CPCM Dielectric	-0.03490121	Eh
Nuclear Repulsion	3028.93817364	Eh
Dispersion correction	-0.031988946	Eh

Report data

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