pethoxamid_CONF419_gas

Title:	pethoxamid_CONF419_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367131
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_CONF419_gas
Cl	0.340125	3.133882	1.633042
O	-2.445020	-2.249962	1.071146
O	-2.144257	1.734051	0.306085
N	-0.538951	0.442918	-0.613717
C	0.732498	0.261823	-1.220136
C	-1.403073	-0.729140	-0.501959
C	1.022257	0.811825	-2.408934
C	1.651977	-0.613555	-0.456908
C	-1.380587	-1.357084	0.896373
C	-1.017633	1.621665	-0.123458
C	0.027073	1.603095	-3.202801
C	2.385874	0.745409	-3.028483
C	2.203844	-1.753142	-1.036606
C	1.938793	-0.335430	0.879260
C	-0.070689	2.811622	-0.076009
C	-3.638230	-1.636318	1.500623
C	3.037243	-2.587198	-0.306402
C	2.776805	-1.163848	1.606757
C	3.328689	-2.292350	1.016419
C	-4.719888	-2.688059	1.593611
H	-1.078385	-1.457417	-1.245234
H	-2.419733	-0.434269	-0.764837
H	-0.455841	-1.921522	1.031280
H	-1.391416	-0.565950	1.657031
H	0.237168	2.675310	-3.142270
H	0.099172	1.340942	-4.260326
H	-1.002506	1.444664	-2.889901
H	2.376588	0.124473	-3.927682
H	2.696704	1.742949	-3.348984
H	3.147912	0.356957	-2.357952
H	1.962901	-1.995795	-2.064210
H	1.509323	0.538433	1.353944
H	0.862726	2.678652	-0.611997
H	-0.590944	3.687152	-0.458860
H	-3.949861	-0.836244	0.816384
H	-3.488603	-1.160353	2.479834
H	3.451398	-3.473080	-0.769396
H	2.997249	-0.928767	2.639618
H	3.976740	-2.942942	1.588532
H	-5.649487	-2.238896	1.943034
H	-4.442329	-3.477206	2.292155
H	-4.911200	-3.145422	0.622890

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	1.787030
O2	C16	1.408815
O2	C9	1.400284
O3	C10	1.210958
N4	C6	1.460451
N4	C10	1.363428
N4	C5	1.420254
C5	C7	1.341530
C5	C8	1.481299
C6	H22	1.090711
C6	C9	1.533020
C6	H21	1.090077
C7	C12	1.499234
C7	C11	1.498908
C8	C14	1.394619
C8	C13	1.392575
C9	H23	1.091762
C9	H24	1.097548
C10	C15	1.521497
C11	H26	1.091916
C11	H27	1.087676
C11	H25	1.094280
C12	H28	1.092798
C12	H30	1.086834
C12	H29	1.092896
C13	C17	1.386867
C13	H31	1.083007
C14	C18	1.384844
C14	H32	1.083239
C15	H34	1.088022
C15	H33	1.084540
C16	H35	1.097914
C16	H36	1.098993
C16	C20	1.511552
C17	H37	1.081977
C17	C19	1.386265
C18	C19	1.388017
C18	H38	1.081971
C19	H39	1.081921
C20	H41	1.089842
C20	H40	1.089953
C20	H42	1.089991

Total SCF energy

	Value	Units
Total Energy	-1288.42417108	Eh
Nuclear Repulsion	1760.79653740	Eh
Electronic Energy	-3049.22070848	Eh
One Electron Energy	-5259.53342426	Eh
Two Electron Energy	2210.31271578	Eh
Potential Energy	-2572.44973757	Eh
Kinetic Energy	1284.02556649	Eh
Virial Ratio	2.00342564
Dispersion correction	-0.023167417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.70839	7.80210	1.09371
y	-14.32076	14.08024	-0.24052
z	-11.22954	9.96757	-1.26197
μ [Debye]			4.28849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42417108	Eh
Final Single Point Energy	-1288.44733849
Nuclear Repulsion	1760.7965374	Eh
Dispersion correction	-0.023167417	Eh

Report data

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