pethoxamid_CONF620_octanol

Title:	pethoxamid_CONF620_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367049
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
pethoxamid_CONF620_octanol
Cl	-0.256935	3.708831	1.495123
O	-1.937368	-1.245644	1.228545
O	-2.236840	1.882195	0.394785
N	-0.830223	0.538162	-0.760346
C	0.470697	0.281456	-1.290871
C	-1.868376	-0.452106	-1.022366
C	0.859342	0.867496	-2.434882
C	1.282860	-0.684325	-0.512752
C	-1.835176	-1.661664	-0.108270
C	-1.133303	1.661258	-0.068094
C	-0.045580	1.740463	-3.246599
C	2.240887	0.744197	-3.000172
C	1.378482	-0.582876	0.876949
C	1.926212	-1.750606	-1.143243
C	-0.013661	2.686697	0.054666
C	-1.672783	-2.260833	2.173679
C	2.122111	-1.498530	1.605765
C	2.665084	-2.670691	-0.414083
C	2.768874	-2.546662	0.964154
C	-2.765063	-3.307770	2.277694
H	-1.756264	-0.801330	-2.050706
H	-2.839232	0.037203	-0.956910
H	-2.669791	-2.311250	-0.404266
H	-0.916294	-2.240750	-0.267326
H	-1.087598	1.711722	-2.935827
H	0.289055	2.780687	-3.214653
H	-0.000196	1.440016	-4.296322
H	2.587482	1.726577	-3.329531
H	2.970619	0.352369	-2.295277
H	2.248843	0.103606	-3.885327
H	0.874621	0.216792	1.405799
H	1.828933	-1.876782	-2.214156
H	0.977388	2.250700	0.129648
H	-0.027750	3.340257	-0.817929
H	-1.557015	-1.754318	3.134328
H	-0.713216	-2.747484	1.951147
H	2.191120	-1.395751	2.681284
H	3.149751	-3.493339	-0.924338
H	3.342549	-3.265178	1.535504
H	-3.728040	-2.856423	2.521958
H	-2.517186	-4.014269	3.071541
H	-2.881088	-3.883337	1.357987

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	C15	1.782935
O2	C16	1.412052
O2	C9	1.403777
O3	C10	1.216908
N4	C10	1.353667
N4	C6	1.458440
N4	C5	1.428197
C5	C7	1.342851
C5	C8	1.482502
C6	H21	1.091792
C6	H22	1.089160
C6	C9	1.516478
C7	C12	1.497806
C7	C11	1.496609
C8	C13	1.396676
C8	C14	1.395842
C9	H24	1.097717
C9	H23	1.098252
C10	C15	1.523218
C11	H25	1.087753
C11	H26	1.093191
C11	H27	1.092816
C12	H30	1.092666
C12	H28	1.092555
C12	H29	1.087619
C13	C17	1.386571
C13	H31	1.083064
C14	C18	1.387142
C14	H32	1.082700
C15	H33	1.085308
C15	H34	1.090303
C16	H35	1.092157
C16	C20	1.516566
C16	H36	1.098689
C17	C19	1.388722
C17	H37	1.082620
C18	H38	1.082595
C18	C19	1.387693
C19	H39	1.082501
C20	H41	1.091227
C20	H40	1.091194
C20	H42	1.091146

Solvation input


CPCM Dielectric	-0.03543568Eh
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	-1288.45000757	Eh
Nuclear Repulsion	1788.55432218	Eh
Electronic Energy	-3077.00432975	Eh
One Electron Energy	-5315.91065311	Eh
Two Electron Energy	2238.90632336	Eh
Potential Energy	-2572.42165830	Eh
Kinetic Energy	1283.97165073	Eh
Virial Ratio	2.00348789
Dispersion correction	-0.024082136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78635	1.13627	1.92262
y	-21.86167	19.83066	-2.03100
z	-10.85269	8.57511	-2.27758
μ [Debye]			9.16769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45000757	Eh
Final Single Point Energy	-1288.47408971
CPCM Dielectric	-0.03543568	Eh
Nuclear Repulsion	1788.55432218	Eh
Dispersion correction	-0.024082136	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License