Fenvalerate_CONF38_octanol

Title:	Fenvalerate_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459751
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_CONF38_octanol
Cl	-0.273142	-3.537771	3.946952
O	2.382770	0.781188	-0.368397
O	1.349220	-0.284549	-2.035748
O	-3.455442	1.087097	-0.473843
N	2.471155	3.853989	0.815964
C	2.976650	-1.471000	-0.691742
C	3.261890	-2.474106	-1.818507
C	2.179375	-2.037559	0.468735
C	4.133597	-1.835835	-2.895441
C	3.944505	-3.717080	-1.260513
C	2.162577	-0.284535	-1.152092
C	0.911210	-2.576490	0.265404
C	2.676075	-1.976763	1.765027
C	1.409477	1.820304	-0.431664
C	0.155137	-3.044257	1.327558
C	1.932748	-2.441410	2.840822
C	0.123592	1.393688	0.238156
C	0.673172	-2.968945	2.611073
C	-1.072015	1.481343	-0.458704
C	0.160269	0.878775	1.529802
C	-2.248451	1.070262	0.158783
C	2.014663	2.951746	0.272244
C	-1.016470	0.448153	2.119784
C	-2.223362	0.548189	1.443935
C	-3.784535	2.091735	-1.342911
C	-4.519903	1.733160	-2.464215
C	-3.466988	3.422541	-1.098659
C	-4.941485	2.716012	-3.347943
C	-3.883242	4.392461	-1.999463
C	-4.620290	4.047828	-3.124673
H	3.931872	-1.106540	-0.300900
H	2.312276	-2.776448	-2.270097
H	3.670277	-0.959942	-3.351378
H	5.097492	-1.525414	-2.484915
H	4.333311	-2.546458	-3.698747
H	4.876700	-3.463394	-0.749822
H	4.190620	-4.409962	-2.066306
H	3.314022	-4.254917	-0.552113
H	0.491955	-2.631781	-0.731555
H	3.658527	-1.558796	1.947647
H	1.224047	2.134533	-1.463354
H	-0.829962	-3.455025	1.152174
H	2.334543	-2.385837	3.843671
H	-1.079174	1.861166	-1.473156
H	1.093931	0.810840	2.074039
H	-0.999414	0.041397	3.122124
H	-3.144313	0.220026	1.909252
H	-4.765035	0.692449	-2.637640
H	-2.907162	3.709160	-0.217105
H	-5.519453	2.434200	-4.218853
H	-3.633108	5.428684	-1.811570
H	-4.944693	4.811625	-3.819047

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	1.733103
O2	C14	1.425154
O2	C11	1.341055
O3	C11	1.200999
O4	C21	1.362838
O4	C25	1.368532
N5	C22	1.148067
C6	C11	1.510740
C6	H31	1.094549
C6	C8	1.517677
C6	C7	1.535312
C7	C9	1.525467
C7	H32	1.094126
C7	C10	1.523911
C8	C12	1.392851
C8	C13	1.389525
C9	H35	1.090950
C9	H33	1.090749
C9	H34	1.092697
C10	H36	1.092771
C10	H37	1.090853
C10	H38	1.090233
C12	H39	1.082940
C12	C15	1.385144
C13	H40	1.083171
C13	C16	1.387720
C14	C22	1.463522
C14	H41	1.094307
C14	C17	1.511344
C15	H42	1.081624
C15	C18	1.386161
C16	H43	1.081773
C16	C18	1.384778
C17	C19	1.386641
C17	C20	1.390982
C19	H44	1.083250
C19	C21	1.390784
C20	C23	1.385001
C20	H45	1.082836
C21	C24	1.387374
C23	C24	1.386855
C23	H46	1.081863
C24	H47	1.082756
C25	C27	1.389798
C25	C26	1.388044
C26	C28	1.387337
C26	H48	1.083164
C27	H49	1.082910
C27	C29	1.387609
C28	C30	1.388074
C28	H50	1.082566
C29	H51	1.082418
C29	C30	1.388564
C30	H52	1.082025

Solvation input


CPCM Dielectric	-0.03144512Eh
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	-1706.65732499	Eh
Nuclear Repulsion	2956.68548506	Eh
Electronic Energy	-4663.34281005	Eh
One Electron Energy	-8207.89479532	Eh
Two Electron Energy	3544.55198527	Eh
Potential Energy	-3407.19566853	Eh
Kinetic Energy	1700.53834354	Eh
Virial Ratio	2.00359826
Dispersion correction	-0.030860798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.05771	-11.85664	0.20107
y	-3.35299	2.49897	-0.85402
z	-22.16000	21.33948	-0.82051
μ [Debye]			3.05336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65732499	Eh
Final Single Point Energy	-1706.68818579
CPCM Dielectric	-0.03144512	Eh
Nuclear Repulsion	2956.68548506	Eh
Dispersion correction	-0.030860798	Eh

Report data

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