pethoxamid_CONF104_gas

Title:	pethoxamid_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367168
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_CONF104_gas
Cl	-0.748338	2.784743	1.680383
O	-1.448603	-1.582960	1.297053
O	-2.550193	1.167660	-0.158641
N	-0.704763	0.102259	-0.931250
C	0.663099	0.135396	-1.318644
C	-1.433898	-1.146434	-1.112126
C	1.041488	0.816540	-2.412212
C	1.581883	-0.628161	-0.443946
C	-1.244614	-2.141490	0.037332
C	-1.360944	1.163936	-0.382789
C	0.066180	1.503082	-3.320418
C	2.475591	1.015308	-2.802325
C	2.479787	-1.554503	-0.972078
C	1.521854	-0.469322	0.940590
C	-0.529993	2.396651	-0.046282
C	-2.794176	-1.486473	1.707943
C	3.312065	-2.290033	-0.142513
C	2.358389	-1.198762	1.768185
C	3.256108	-2.110864	1.231563
C	-2.844679	-0.688611	2.990039
H	-1.094081	-1.615083	-2.038595
H	-2.486691	-0.901001	-1.244535
H	-1.911642	-2.997286	-0.148855
H	-0.224710	-2.529394	0.026142
H	0.321567	1.300224	-4.362860
H	-0.965719	1.199015	-3.162955
H	0.120794	2.589169	-3.201978
H	2.722304	0.442516	-3.699817
H	2.646804	2.064883	-3.053237
H	3.179758	0.737551	-2.022262
H	2.508919	-1.717614	-2.042228
H	0.809386	0.215442	1.381703
H	0.535335	2.291749	-0.221936
H	-0.903203	3.242017	-0.623325
H	-3.210140	-2.492097	1.865866
H	-3.411661	-0.992681	0.950823
H	3.996133	-3.011373	-0.569993
H	2.298979	-1.061049	2.839468
H	3.901019	-2.686631	1.882259
H	-3.871020	-0.625334	3.351302
H	-2.482996	0.325538	2.826125
H	-2.240641	-1.152721	3.769490

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	1.783161
O2	C16	1.410215
O2	C9	1.393005
O3	C10	1.210194
N4	C10	1.363283
N4	C6	1.457254
N4	C5	1.422047
C5	C7	1.342768
C5	C8	1.480635
C6	H22	1.089102
C6	C9	1.532064
C6	H21	1.092452
C7	C11	1.499134
C7	C12	1.499449
C8	C14	1.394910
C8	C13	1.394010
C9	H24	1.091237
C9	H23	1.100899
C10	C15	1.524238
C11	H27	1.093890
C11	H25	1.092272
C11	H26	1.087229
C12	H30	1.086968
C12	H29	1.092647
C12	H28	1.092909
C13	H31	1.082901
C13	C17	1.386315
C14	C18	1.384481
C14	H32	1.082171
C15	H34	1.089453
C15	H33	1.084796
C16	H36	1.094691
C16	H35	1.099657
C16	C20	1.510928
C17	H37	1.082137
C17	C19	1.386837
C18	C19	1.387729
C18	H38	1.081731
C19	H39	1.082046
C20	H41	1.089119
C20	H40	1.089904
C20	H42	1.089864

Total SCF energy

	Value	Units
Total Energy	-1288.42324828	Eh
Nuclear Repulsion	1820.53440012	Eh
Electronic Energy	-3108.95764840	Eh
One Electron Energy	-5379.52660818	Eh
Two Electron Energy	2270.56895978	Eh
Potential Energy	-2572.45410628	Eh
Kinetic Energy	1284.03085800	Eh
Virial Ratio	2.00342078
Dispersion correction	-0.025347136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.99961	0.08280	1.08241
y	-11.04086	10.41659	-0.62427
z	-9.65889	8.30665	-1.35224
μ [Debye]			4.67986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42324828	Eh
Final Single Point Energy	-1288.44859541
Nuclear Repulsion	1820.53440012	Eh
Dispersion correction	-0.025347136	Eh

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