pethoxamid_CONF506_gas

Title:	pethoxamid_CONF506_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367124
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_CONF506_gas
Cl	1.175811	3.414814	1.388741
O	-3.224254	-1.884514	0.321495
O	-1.885074	2.404602	0.972818
N	-0.614289	0.738015	0.120708
C	0.360135	0.281437	-0.803261
C	-1.444295	-0.284487	0.746055
C	0.321832	0.622389	-2.102159
C	1.358302	-0.650262	-0.227968
C	-2.524757	-0.792869	-0.206023
C	-0.895781	2.052096	0.373413
C	-0.792112	1.420485	-2.711692
C	1.422834	0.286613	-3.063323
C	2.087031	-0.302516	0.908026
C	1.537912	-1.917465	-0.778588
C	0.143121	3.086554	-0.035958
C	-2.575118	-3.122344	0.171234
C	2.996661	-1.192099	1.457208
C	2.444390	-2.809410	-0.226749
C	3.179214	-2.446662	0.891961
C	-3.454442	-4.204398	0.756585
H	-1.900179	0.126204	1.644110
H	-0.789272	-1.101130	1.056178
H	-3.251307	0.004382	-0.379874
H	-2.073010	-1.043984	-1.178039
H	-1.694579	1.448512	-2.104769
H	-0.488116	2.452989	-2.908630
H	-1.059765	0.996459	-3.681823
H	2.309680	-0.116997	-2.582087
H	1.085178	-0.434256	-3.812043
H	1.719217	1.183095	-3.614139
H	1.946470	0.672245	1.358110
H	0.949372	-2.209657	-1.639725
H	0.803727	2.789874	-0.842623
H	-0.365622	4.011922	-0.293150
H	-1.596582	-3.132852	0.671074
H	-2.382093	-3.326100	-0.892757
H	3.564680	-0.904751	2.332156
H	2.568028	-3.791117	-0.664840
H	3.885961	-3.141034	1.326780
H	-4.417994	-4.243963	0.249223
H	-3.635639	-4.030891	1.816957
H	-2.975327	-5.177532	0.651241

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	1.789964
O2	C9	1.399736
O2	C16	1.405766
O3	C10	1.209234
N4	C6	1.457902
N4	C10	1.367445
N4	C5	1.418339
C5	C7	1.343448
C5	C8	1.481676
C6	C9	1.527188
C6	H21	1.087658
C6	H22	1.091850
C7	C12	1.499596
C7	C11	1.499786
C8	C13	1.393720
C8	C14	1.393286
C9	H23	1.092570
C9	H24	1.100886
C10	C15	1.522171
C11	H27	1.092058
C11	H26	1.094195
C11	H25	1.087928
C12	H30	1.093124
C12	H28	1.086731
C12	H29	1.092815
C13	H31	1.082817
C13	C17	1.385780
C14	C18	1.386288
C14	H32	1.083195
C15	H34	1.086864
C15	H33	1.084033
C16	H36	1.100387
C16	H35	1.098855
C16	C20	1.512180
C17	H37	1.082011
C17	C19	1.388077
C18	C19	1.386746
C18	H38	1.082108
C19	H39	1.081994
C20	H42	1.089788
C20	H41	1.089645
C20	H40	1.089685

Total SCF energy

	Value	Units
Total Energy	-1288.42377464	Eh
Nuclear Repulsion	1763.94644529	Eh
Electronic Energy	-3052.37021993	Eh
One Electron Energy	-5265.48670618	Eh
Two Electron Energy	2213.11648625	Eh
Potential Energy	-2572.44754943	Eh
Kinetic Energy	1284.02377479	Eh
Virial Ratio	2.00342673
Dispersion correction	-0.023335784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.54763	9.59110	1.04347
y	-22.42099	21.35050	-1.07050
z	-14.48381	13.02296	-1.46085
μ [Debye]			5.31282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42377464	Eh
Final Single Point Energy	-1288.44711042
Nuclear Repulsion	1763.94644529	Eh
Dispersion correction	-0.023335784	Eh

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