Fenvalerate_CONF67_octanol

Title:	Fenvalerate_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412600
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF67_octanol
Cl	-2.764942	-3.090807	-0.547140
O	2.743682	0.293432	-0.725168
O	2.987437	0.792451	1.432944
O	-2.153109	0.643977	-0.065846
N	4.483511	3.197952	-0.451093
C	2.909907	-1.533102	0.764004
C	4.066246	-2.221971	0.015903
C	1.513485	-2.012999	0.419266
C	5.399726	-1.579055	0.383698
C	4.088275	-3.709016	0.347785
C	2.902601	-0.034888	0.567386
C	1.153202	-2.416667	-0.862894
C	0.524894	-1.959284	1.397529
C	2.454087	1.650198	-1.019325
C	-0.156620	-2.758139	-1.163003
C	-0.790858	-2.292415	1.114201
C	1.136796	2.097193	-0.416916
C	-1.121943	-2.685746	-0.171277
C	0.055472	1.230794	-0.529807
C	0.978066	3.328751	0.201392
C	-1.172429	1.584893	0.009050
C	3.586410	2.512135	-0.660254
C	-0.263353	3.678635	0.714748
C	-1.342495	2.813737	0.637012
C	-3.471580	1.005835	-0.130294
C	-4.355684	0.347259	0.710876
C	-3.926419	1.944749	-1.047692
C	-5.712283	0.629372	0.628729
C	-5.283731	2.223962	-1.111932
C	-6.181075	1.570046	-0.277512
H	3.070200	-1.688627	1.834701
H	3.922444	-2.108456	-1.062234
H	5.467235	-0.534828	0.071090
H	5.573601	-1.616317	1.461530
H	6.222375	-2.106808	-0.100708
H	4.242583	-3.869435	1.417378
H	4.903472	-4.204993	-0.181131
H	3.163932	-4.214458	0.066231
H	1.889159	-2.467921	-1.654914
H	0.779225	-1.643680	2.402339
H	2.381500	1.680452	-2.109911
H	-0.417975	-3.068451	-2.165839
H	-1.542921	-2.239957	1.889936
H	0.150925	0.271621	-1.025124
H	1.806020	4.019140	0.297776
H	-0.387432	4.636115	1.203257
H	-2.293634	3.097154	1.068879
H	-3.986681	-0.383422	1.419450
H	-3.235101	2.448694	-1.711984
H	-6.402526	0.112670	1.283164
H	-5.640569	2.953722	-1.827209
H	-7.238844	1.790116	-0.336554

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	1.733434
O2	C14	1.418171
O2	C11	1.343036
O3	C11	1.200366
O4	C25	1.368744
O4	C21	1.361127
N5	C22	1.148427
C6	C11	1.511078
C6	H31	1.093743
C6	C8	1.516291
C6	C7	1.539908
C7	C9	1.525380
C7	H32	1.093592
C7	C10	1.523789
C8	C12	1.391649
C8	C13	1.391832
C9	H33	1.092104
C9	H34	1.092402
C9	H35	1.090836
C10	H38	1.090483
C10	H36	1.092508
C10	H37	1.091005
C12	H39	1.082384
C12	C15	1.386471
C13	H40	1.083482
C13	C16	1.386526
C14	H41	1.093418
C14	C17	1.515901
C14	C22	1.467659
C15	H42	1.081795
C15	C18	1.385861
C16	H43	1.081719
C16	C18	1.384478
C17	C20	1.387168
C17	C19	1.390199
C19	C21	1.386901
C19	H44	1.083726
C20	H45	1.082328
C20	C23	1.388191
C21	C24	1.390437
C23	H46	1.082037
C23	C24	1.385149
C24	H47	1.082358
C25	C27	1.389265
C25	C26	1.386697
C26	C28	1.388055
C26	H48	1.082652
C27	H49	1.083127
C27	C29	1.387221
C28	H50	1.082452
C28	C30	1.387770
C29	C30	1.388917
C29	H51	1.082360
C30	H52	1.082031

Solvation input


CPCM Dielectric	-0.03475920Eh
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	-1706.65482337	Eh
Nuclear Repulsion	3032.71669111	Eh
Electronic Energy	-4739.37151448	Eh
One Electron Energy	-8360.54756373	Eh
Two Electron Energy	3621.17604926	Eh
Potential Energy	-3407.19149411	Eh
Kinetic Energy	1700.53667074	Eh
Virial Ratio	2.00359778
Dispersion correction	-0.032508184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.52110	-16.69459	-1.17348
y	-4.13636	3.20104	-0.93532
z	3.16251	-4.01513	-0.85262
μ [Debye]			4.38698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65482337	Eh
Final Single Point Energy	-1706.68733155
CPCM Dielectric	-0.0347592	Eh
Nuclear Repulsion	3032.71669111	Eh
Dispersion correction	-0.032508184	Eh

Report data

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