pethoxamid_CONF187_octanol

Title:	pethoxamid_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367093
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_CONF187_octanol
Cl	-0.532916	3.340445	1.602753
O	-1.238009	-2.084954	0.720777
O	-2.486851	1.787829	-0.066142
N	-0.838581	0.452072	-0.827797
C	0.505792	0.264494	-1.271513
C	-1.793439	-0.627414	-1.085828
C	0.941654	0.854163	-2.394218
C	1.319866	-0.638482	-0.424680
C	-2.292909	-1.358044	0.144871
C	-1.305761	1.611657	-0.317738
C	0.070600	1.710072	-3.261659
C	2.360362	0.762962	-2.863835
C	1.471376	-0.381484	0.937847
C	1.905440	-1.784848	-0.956569
C	-0.304582	2.724923	-0.061317
C	-1.557486	-2.723990	1.937656
C	2.210052	-1.235227	1.741111
C	2.637639	-2.647252	-0.151597
C	2.794116	-2.373606	1.199264
C	-1.627050	-1.783972	3.126894
H	-1.311879	-1.334991	-1.761081
H	-2.656362	-0.223701	-1.619451
H	-2.737193	-0.649591	0.850997
H	-3.100729	-2.031747	-0.176221
H	-0.995419	1.589721	-3.078922
H	0.318364	2.767151	-3.131079
H	0.255278	1.482427	-4.313805
H	2.731604	1.760863	-3.109868
H	3.037731	0.324641	-2.135010
H	2.426218	0.175474	-3.782653
H	1.007148	0.490955	1.381941
H	1.774401	-2.013870	-2.007225
H	0.735088	2.433868	-0.160595
H	-0.503443	3.547701	-0.747085
H	-0.768583	-3.460997	2.104246
H	-2.499524	-3.282055	1.846047
H	2.326285	-1.014851	2.794674
H	3.077653	-3.538555	-0.580346
H	3.362271	-3.045970	1.829338
H	-0.688665	-1.243402	3.260033
H	-1.809500	-2.360076	4.035473
H	-2.432266	-1.053083	3.041435

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	1.788891
O2	C16	1.411108
O2	C9	1.404592
O3	C10	1.220373
N4	C10	1.350205
N4	C6	1.464112
N4	C5	1.428078
C5	C7	1.340952
C5	C8	1.481624
C6	H22	1.091959
C6	C9	1.515886
C6	H21	1.090198
C7	C11	1.497922
C7	C12	1.497194
C8	C13	1.394806
C8	C14	1.392824
C9	H24	1.099795
C9	H23	1.094490
C10	C15	1.519037
C11	H26	1.093551
C11	H27	1.092218
C11	H25	1.088243
C12	H30	1.092568
C12	H28	1.092776
C12	H29	1.087263
C13	C17	1.385551
C13	H31	1.083456
C14	C18	1.388465
C14	H32	1.083282
C15	H34	1.089398
C15	H33	1.084197
C16	H35	1.092382
C16	C20	1.517485
C16	H36	1.098756
C17	C19	1.389473
C17	H37	1.082622
C18	H38	1.082524
C18	C19	1.387153
C19	H39	1.082528
C20	H42	1.090814
C20	H41	1.091192
C20	H40	1.091104

Solvation input


CPCM Dielectric	-0.03021616Eh
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	-1288.44857737	Eh
Nuclear Repulsion	1805.09556340	Eh
Electronic Energy	-3093.54414078	Eh
One Electron Energy	-5349.31759377	Eh
Two Electron Energy	2255.77345299	Eh
Potential Energy	-2572.42608021	Eh
Kinetic Energy	1283.97750284	Eh
Virial Ratio	2.00348221
Dispersion correction	-0.024813355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.14518	-0.82614	1.31904
y	-15.65850	14.60851	-1.04999
z	-7.64301	6.10745	-1.53556
μ [Debye]			5.79635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44857737	Eh
Final Single Point Energy	-1288.47339073
CPCM Dielectric	-0.03021616	Eh
Nuclear Repulsion	1805.0955634	Eh
Dispersion correction	-0.024813355	Eh

Report data

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