pethoxamid_CONF617_octanol

Title:	pethoxamid_CONF617_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367050
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_CONF617_octanol
Cl	-0.088872	3.407574	1.730176
O	-1.916277	-1.265768	1.160770
O	-2.238574	1.897057	0.388461
N	-0.837874	0.562280	-0.785602
C	0.468123	0.279386	-1.292957
C	-1.884417	-0.414063	-1.067450
C	0.871934	0.831852	-2.447859
C	1.269004	-0.657027	-0.467859
C	-1.841897	-1.648480	-0.187146
C	-1.132700	1.670168	-0.069384
C	-0.006866	1.723176	-3.268567
C	2.247523	0.658022	-3.014397
C	1.921680	-1.750274	-1.039722
C	1.350247	-0.489478	0.916408
C	-0.015338	2.689795	0.098424
C	-1.612211	-2.296276	2.076514
C	2.654816	-2.631693	-0.258422
C	2.088189	-1.365718	1.696954
C	2.744326	-2.441155	1.113260
C	-2.692833	-3.353516	2.193664
H	-1.786616	-0.733011	-2.107179
H	-2.851629	0.077668	-0.974384
H	-2.685367	-2.286500	-0.483948
H	-0.929221	-2.227772	-0.379080
H	0.352626	2.755103	-3.226190
H	0.042441	1.428311	-4.319558
H	-1.052073	1.719936	-2.967510
H	2.973681	0.280603	-2.297911
H	2.234539	-0.021893	-3.869871
H	2.612823	1.616633	-3.389794
H	1.837119	-1.928787	-2.104228
H	0.843173	0.333417	1.404371
H	0.986319	2.296572	-0.040362
H	-0.165651	3.493433	-0.624210
H	-1.468623	-1.807385	3.042588
H	-0.656436	-2.769896	1.813359
H	3.147299	-3.476557	-0.722778
H	2.144702	-1.209632	2.766737
H	3.314071	-3.129323	1.724513
H	-2.814033	-3.930392	1.275428
H	-3.656858	-2.909916	2.448433
H	-2.430565	-4.057031	2.985731

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	1.784160
O2	C16	1.411733
O2	C9	1.403167
O3	C10	1.218219
N4	C6	1.458745
N4	C10	1.351779
N4	C5	1.429359
C5	C7	1.342416
C5	C8	1.482925
C6	H21	1.091938
C6	H22	1.089018
C6	C9	1.516749
C7	C11	1.496766
C7	C12	1.497807
C8	C14	1.396735
C8	C13	1.395780
C9	H24	1.097905
C9	H23	1.098455
C10	C15	1.521938
C11	H25	1.093574
C11	H26	1.092684
C11	H27	1.087706
C12	H29	1.092835
C12	H30	1.092384
C12	H28	1.087705
C13	C17	1.387378
C13	H31	1.082677
C14	C18	1.386220
C14	H32	1.082769
C15	H34	1.091159
C15	H33	1.084990
C16	H35	1.092214
C16	C20	1.516319
C16	H36	1.098668
C17	H37	1.082572
C17	C19	1.387742
C18	C19	1.388445
C18	H38	1.082586
C19	H39	1.082504
C20	H42	1.091370
C20	H41	1.091344
C20	H40	1.091161

Solvation input


CPCM Dielectric	-0.03479419Eh
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	-1288.44919997	Eh
Nuclear Repulsion	1797.28585141	Eh
Electronic Energy	-3085.73505138	Eh
One Electron Energy	-5333.48965256	Eh
Two Electron Energy	2247.75460118	Eh
Potential Energy	-2572.42256808	Eh
Kinetic Energy	1283.97336811	Eh
Virial Ratio	2.00348592
Dispersion correction	-0.024431810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.31622	1.54625	1.86247
y	-20.79448	18.91968	-1.87480
z	-12.03680	9.64026	-2.39654
μ [Debye]			9.06788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44919997	Eh
Final Single Point Energy	-1288.47363178
CPCM Dielectric	-0.03479419	Eh
Nuclear Repulsion	1797.28585141	Eh
Dispersion correction	-0.024431810	Eh

Report data

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