pethoxamid_CONF361_gas

Title:	pethoxamid_CONF361_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/265129
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
pethoxamid_CONF361_gas
Cl	0.373971	3.124774	1.655901
O	-2.425433	-2.327716	1.082363
O	-2.174258	1.796511	0.332352
N	-0.583585	0.460376	-0.547989
C	0.664360	0.260860	-1.196013
C	-1.466044	-0.698135	-0.429981
C	0.921500	0.805441	-2.395119
C	1.593868	-0.633844	-0.468833
C	-1.516239	-1.265497	0.990060
C	-1.046627	1.656677	-0.085994
C	-0.090859	1.602109	-3.161800
C	2.263377	0.722248	-3.059219
C	2.110360	-1.774791	-1.077926
C	1.927240	-0.374463	0.860309
C	-0.076781	2.828279	-0.049040
C	-3.762726	-1.937028	1.281290
C	2.954813	-2.628733	-0.384724
C	2.777523	-1.222458	1.550522
C	3.293464	-2.352361	0.930750
C	-4.615815	-3.178237	1.416389
H	-1.104742	-1.464767	-1.115321
H	-2.465157	-0.410842	-0.762552
H	-0.533533	-1.658832	1.257512
H	-1.758157	-0.467162	1.702553
H	-1.112219	1.454209	-2.817962
H	0.129521	2.672901	-3.115633
H	-0.053043	1.331975	-4.219147
H	2.218977	0.095230	-3.953135
H	2.571979	1.714871	-3.396759
H	3.043701	0.331463	-2.411427
H	1.832058	-2.003192	-2.099323
H	1.523649	0.499604	1.357026
H	0.843828	2.681690	-0.603206
H	-0.587168	3.717411	-0.412683
H	-4.133326	-1.322308	0.449903
H	-3.850599	-1.318418	2.185357
H	3.339507	-3.515602	-0.870700
H	3.035140	-1.002534	2.578114
H	3.950467	-3.018169	1.474445
H	-5.658162	-2.900105	1.571634
H	-4.298106	-3.783932	2.264976
H	-4.562155	-3.794999	0.519409

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	1.788270
O2	C16	1.407324
O2	C9	1.401236
O3	C10	1.210834
N4	C6	1.461098
N4	C5	1.420249
N4	C10	1.363445
C5	C8	1.480970
C5	C7	1.341844
C6	C9	1.530012
C6	H22	1.091498
C6	H21	1.089933
C7	C12	1.499528
C7	C11	1.499117
C8	C14	1.394645
C8	C13	1.392666
C9	H24	1.097046
C9	H23	1.091766
C10	C15	1.521387
C11	H26	1.094209
C11	H27	1.091964
C11	H25	1.087785
C12	H29	1.092918
C12	H28	1.092799
C12	H30	1.086855
C13	C17	1.386668
C13	H31	1.082992
C14	C18	1.385089
C14	H32	1.083331
C15	H34	1.087790
C15	H33	1.084486
C16	C20	1.512155
C16	H36	1.098971
C16	H35	1.098376
C17	C19	1.386195
C17	H37	1.081988
C18	C19	1.388162
C18	H38	1.081979
C19	H39	1.081923
C20	H40	1.089929
C20	H41	1.089911
C20	H42	1.089884

Total SCF energy

	Value	Units
Total Energy	-1288.42412586	Eh
Nuclear Repulsion	1755.92418166	Eh
Electronic Energy	-3044.34830752	Eh
One Electron Energy	-5249.78530226	Eh
Two Electron Energy	2205.43699473	Eh
Potential Energy	-2572.44509360	Eh
Kinetic Energy	1284.02096774	Eh
Virial Ratio	2.00342919
Dispersion correction	-0.022873085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.40548	8.36963	0.96414
y	-15.48516	15.17349	-0.31167
z	-11.96154	10.65601	-1.30553
μ [Debye]			4.20060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42412586	Eh
Nuclear Repulsion	1755.92418166	Eh
Dispersion correction	-0.022873085	Eh

Report data

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