pethoxamid_CONF127_octanol

Title:	pethoxamid_CONF127_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367103
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_CONF127_octanol
Cl	-0.291380	4.211437	-0.395725
O	-2.568364	-1.463056	-0.261654
O	-1.393209	2.346680	1.731376
N	-0.492374	0.546098	0.710028
C	0.297314	-0.027286	-0.329697
C	-1.280783	-0.366955	1.531336
C	0.025587	0.220380	-1.621309
C	1.393102	-0.895718	0.156078
C	-2.633770	-0.730622	0.938106
C	-0.573900	1.874270	0.961594
C	-1.157339	1.017329	-2.075796
C	0.898156	-0.236121	-2.750451
C	2.197896	-0.483126	1.220114
C	1.613556	-2.160465	-0.390732
C	0.477009	2.775956	0.337253
C	-2.196439	-2.816508	-0.096721
C	3.211495	-1.297825	1.700658
C	2.628090	-2.975959	0.088722
C	3.432424	-2.546984	1.135145
C	-2.163076	-3.488852	-1.448512
H	-1.449017	0.085261	2.508068
H	-0.681877	-1.261771	1.708733
H	-3.196895	-1.283264	1.704125
H	-3.197183	0.180254	0.722714
H	-0.843015	1.982889	-2.479076
H	-1.653713	0.493616	-2.896420
H	-1.901515	1.203574	-1.305688
H	1.883087	-0.576771	-2.440086
H	0.422255	-1.045111	-3.309943
H	1.036256	0.584509	-3.458514
H	2.036031	0.486020	1.676959
H	0.974876	-2.520128	-1.187898
H	1.121361	3.128489	1.143330
H	1.098899	2.306639	-0.416134
H	-2.913015	-3.327207	0.561751
H	-1.212395	-2.906598	0.379655
H	3.830017	-0.956111	2.520748
H	2.780366	-3.954449	-0.348722
H	4.221154	-3.184403	1.513673
H	-1.430503	-3.024630	-2.110849
H	-3.136529	-3.455662	-1.939015
H	-1.884371	-4.536135	-1.330453

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	1.785577
O2	C9	1.407182
O2	C16	1.413281
O3	C10	1.219427
N4	C6	1.459384
N4	C10	1.354243
N4	C5	1.425975
C5	C7	1.342921
C5	C8	1.480170
C6	C9	1.521430
C6	H21	1.089407
C6	H22	1.091262
C7	C12	1.498243
C7	C11	1.496997
C8	C14	1.395416
C8	C13	1.396459
C9	H24	1.092485
C9	H23	1.099685
C10	C15	1.518963
C11	H25	1.092584
C11	H27	1.086992
C11	H26	1.092743
C12	H28	1.087409
C12	H30	1.092638
C12	H29	1.092693
C13	H31	1.083583
C13	C17	1.386377
C14	C18	1.387150
C14	H32	1.082933
C15	H33	1.090518
C15	H34	1.083789
C16	H36	1.096993
C16	H35	1.099036
C16	C20	1.510132
C17	H37	1.082537
C17	C19	1.388889
C18	H38	1.082584
C18	C19	1.387795
C19	H39	1.082442
C20	H40	1.091263
C20	H42	1.090145
C20	H41	1.090553

Solvation input


CPCM Dielectric	-0.02954544Eh
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	-1288.45021452	Eh
Nuclear Repulsion	1796.78982855	Eh
Electronic Energy	-3085.24004306	Eh
One Electron Energy	-5331.73831845	Eh
Two Electron Energy	2246.49827539	Eh
Potential Energy	-2572.41886273	Eh
Kinetic Energy	1283.96864821	Eh
Virial Ratio	2.00349040
Dispersion correction	-0.025360281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.81754	4.34101	1.52347
y	-26.11503	23.67470	-2.44033
z	-7.86878	7.40617	-0.46262
μ [Debye]			7.40627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45021452	Eh
Final Single Point Energy	-1288.4755748
CPCM Dielectric	-0.02954544	Eh
Nuclear Repulsion	1796.78982855	Eh
Dispersion correction	-0.025360281	Eh

Report data

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