pethoxamid_CONF53_gas

Title:	pethoxamid_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367121
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_CONF53_gas
Cl	0.625175	3.957219	-0.153447
O	-1.745273	-2.095140	0.448329
O	-1.668851	2.216897	1.490169
N	-0.863329	0.786422	-0.063589
C	0.234846	0.301610	-0.835352
C	-2.168506	0.153231	-0.198086
C	0.502000	0.869834	-2.024255
C	0.992294	-0.818574	-0.231702
C	-2.447738	-0.942491	0.811169
C	-0.747686	1.827830	0.805157
C	-0.405839	1.874457	-2.665414
C	1.726033	0.573718	-2.839259
C	1.488186	-1.863972	-1.011082
C	1.199189	-0.885945	1.147185
C	0.609171	2.514109	0.899428
C	-1.793807	-3.108202	1.417297
C	2.216235	-2.899170	-0.447433
C	1.925424	-1.919246	1.715370
C	2.449926	-2.926552	0.918974
C	-1.130516	-4.350216	0.867845
H	-2.243038	-0.255340	-1.206996
H	-2.932757	0.924163	-0.098567
H	-2.174961	-0.594988	1.817610
H	-3.532118	-1.134135	0.828659
H	0.125300	2.804459	-2.869752
H	-0.741514	1.486253	-3.631196
H	-1.285380	2.118038	-2.076828
H	1.493792	-0.054038	-3.703384
H	2.124848	1.508518	-3.238149
H	2.516987	0.087986	-2.273466
H	1.274556	-1.887893	-2.070613
H	0.781212	-0.132269	1.802074
H	0.740110	2.860232	1.922016
H	1.454037	1.894089	0.613224
H	-2.835785	-3.330520	1.694863
H	-1.285192	-2.784289	2.337434
H	2.586436	-3.697054	-1.077995
H	2.078825	-1.938382	2.786559
H	3.017354	-3.734475	1.361583
H	-1.649783	-4.713014	-0.019350
H	-1.144021	-5.144429	1.614608
H	-0.093181	-4.150664	0.602331

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	1.786440
O2	C9	1.397752
O2	C16	1.402694
O3	C10	1.212089
N4	C5	1.427112
N4	C6	1.456883
N4	C10	1.361111
C5	C7	1.344522
C5	C8	1.480855
C6	H22	1.090101
C6	H21	1.091048
C6	C9	1.515643
C7	C12	1.500058
C7	C11	1.498174
C8	C13	1.395062
C8	C14	1.395949
C9	H23	1.099131
C9	H24	1.101323
C10	C15	1.523459
C11	H26	1.093670
C11	H25	1.090306
C11	H27	1.085982
C12	H29	1.091796
C12	H28	1.093035
C12	H30	1.087044
C13	C17	1.385421
C13	H31	1.081118
C14	H32	1.082410
C14	C18	1.384905
C15	H33	1.087489
C15	H34	1.086341
C16	C20	1.511440
C16	H36	1.100119
C16	H35	1.100993
C17	C19	1.386517
C17	H37	1.082255
C18	C19	1.387088
C18	H38	1.082286
C19	H39	1.081950
C20	H41	1.090235
C20	H42	1.089212
C20	H40	1.090126

Total SCF energy

	Value	Units
Total Energy	-1288.42372790	Eh
Nuclear Repulsion	1813.97630067	Eh
Electronic Energy	-3102.40002857	Eh
One Electron Energy	-5366.13654479	Eh
Two Electron Energy	2263.73651623	Eh
Potential Energy	-2572.45720609	Eh
Kinetic Energy	1284.03347820	Eh
Virial Ratio	2.00341911
Dispersion correction	-0.025552969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.13635	3.73054	0.59419
y	-23.54669	22.22985	-1.31684
z	-4.32933	3.77742	-0.55191
μ [Debye]			3.93094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.4237279	Eh
Final Single Point Energy	-1288.44928087
Nuclear Repulsion	1813.97630067	Eh
Dispersion correction	-0.025552969	Eh

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