pethoxamid_CONF96_octanol

Title:	pethoxamid_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367041
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_CONF96_octanol
Cl	0.413556	4.093906	1.169664
O	-2.279541	-1.832039	-0.373792
O	-1.575197	2.000016	1.697736
N	-0.519479	0.396992	0.511515
C	0.299757	0.007226	-0.585275
C	-1.108724	-0.656946	1.330880
C	-0.053177	0.270768	-1.853672
C	1.537013	-0.702446	-0.186367
C	-2.455365	-1.146961	0.841483
C	-0.776971	1.687311	0.831749
C	-1.366670	0.877009	-2.238640
C	0.844293	0.007843	-3.024762
C	2.351601	-0.180503	0.819919
C	1.887075	-1.923055	-0.762965
C	-0.009767	2.755047	0.066087
C	-3.470443	-2.113248	-1.075868
C	3.505143	-0.844106	1.209871
C	3.040009	-2.588398	-0.371745
C	3.854888	-2.049295	0.613925
C	-4.319320	-3.197744	-0.439739
H	-1.214277	-0.300387	2.354431
H	-0.407032	-1.492737	1.361662
H	-2.875590	-1.800411	1.617733
H	-3.149489	-0.303731	0.724326
H	-2.084106	0.952832	-1.424819
H	-1.224655	1.876619	-2.657905
H	-1.824433	0.279322	-3.031165
H	0.855540	0.881429	-3.681221
H	1.872837	-0.214728	-2.751021
H	0.468053	-0.823194	-3.626396
H	2.087876	0.756412	1.297328
H	1.243306	-2.364244	-1.513782
H	0.911924	2.399466	-0.383706
H	-0.640644	3.169501	-0.720160
H	-3.160963	-2.429871	-2.074415
H	-4.066160	-1.198721	-1.200793
H	4.132470	-0.419864	1.983456
H	3.293917	-3.536202	-0.829292
H	4.752963	-2.568798	0.922930
H	-4.725697	-2.897639	0.527178
H	-3.748182	-4.117285	-0.300807
H	-5.165122	-3.427440	-1.089822

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	1.785953
O2	C9	1.406108
O2	C16	1.410758
O3	C10	1.218558
N4	C6	1.459231
N4	C10	1.354170
N4	C5	1.423381
C5	C7	1.342702
C5	C8	1.481069
C6	H22	1.091726
C6	H21	1.089005
C6	C9	1.514287
C7	C12	1.498677
C7	C11	1.496994
C8	C14	1.394595
C8	C13	1.395919
C9	H23	1.098249
C9	H24	1.098440
C10	C15	1.521480
C11	H26	1.093239
C11	H25	1.087551
C11	H27	1.093102
C12	H29	1.087371
C12	H28	1.092803
C12	H30	1.092768
C13	H31	1.084103
C13	C17	1.386755
C14	C18	1.387441
C14	H32	1.082965
C15	H33	1.085480
C15	H34	1.089937
C16	H36	1.098565
C16	H35	1.092302
C16	C20	1.517031
C17	H37	1.082568
C17	C19	1.389228
C18	H38	1.082659
C18	C19	1.387878
C19	H39	1.082546
C20	H42	1.091215
C20	H40	1.090933
C20	H41	1.091355

Solvation input


CPCM Dielectric	-0.02949508Eh
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	-1288.45147468	Eh
Nuclear Repulsion	1765.82405987	Eh
Electronic Energy	-3054.27553455	Eh
One Electron Energy	-5270.14874301	Eh
Two Electron Energy	2215.87320847	Eh
Potential Energy	-2572.42154660	Eh
Kinetic Energy	1283.97007192	Eh
Virial Ratio	2.00349027
Dispersion correction	-0.023341890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.81246	12.93841	0.12596
y	-23.15886	21.43004	-1.72883
z	-14.96772	12.98144	-1.98629
μ [Debye]			6.70092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45147468	Eh
Final Single Point Energy	-1288.47481657
CPCM Dielectric	-0.02949508	Eh
Nuclear Repulsion	1765.82405987	Eh
Dispersion correction	-0.023341890	Eh

Report data

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