pethoxamid_CONF171_gas

Title:	pethoxamid_CONF171_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367155
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_CONF171_gas
Cl	0.452486	3.200552	1.910005
O	-1.656719	-1.954040	0.613072
O	-2.093788	2.343547	0.491162
N	-0.918973	0.753970	-0.596358
C	0.281648	0.307871	-1.219931
C	-2.125855	-0.054670	-0.736574
C	0.650332	0.829288	-2.401526
C	1.047150	-0.716519	-0.475424
C	-2.502513	-0.848022	0.498448
C	-1.039796	1.948764	0.045777
C	-0.197246	1.814867	-3.149424
C	1.960138	0.534346	-3.070244
C	1.532332	-1.858389	-1.107888
C	1.292823	-0.558713	0.888364
C	0.217981	2.796087	0.190929
C	-1.803488	-2.647083	1.823109
C	2.277380	-2.797015	-0.411279
C	2.045553	-1.489310	1.583882
C	2.545811	-2.610392	0.935810
C	-0.974323	-3.909946	1.775406
H	-1.977941	-0.735509	-1.575432
H	-2.955867	0.605603	-0.992700
H	-2.455641	-0.200875	1.383944
H	-3.551989	-1.166350	0.397252
H	0.243824	2.815052	-3.110784
H	-0.239091	1.544176	-4.206735
H	-1.218387	1.884971	-2.783451
H	1.822107	-0.107289	-3.943975
H	2.400824	1.463352	-3.439615
H	2.683132	0.056306	-2.414257
H	1.307636	-2.023395	-2.153805
H	0.904662	0.302573	1.418001
H	1.128189	2.321884	-0.161698
H	0.074630	3.729952	-0.352242
H	-2.859415	-2.900121	2.000408
H	-1.486659	-2.017298	2.666704
H	2.640608	-3.679802	-0.920927
H	2.239657	-1.340483	2.637961
H	3.130308	-3.339672	1.481347
H	0.073748	-3.679595	1.591897
H	-1.320016	-4.578212	0.987455
H	-1.046722	-4.441608	2.724021

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	1.781518
O2	C9	1.397062
O2	C16	1.402155
O3	C10	1.210422
N4	C10	1.361789
N4	C6	1.459494
N4	C5	1.424548
C5	C7	1.343120
C5	C8	1.479750
C6	H21	1.090460
C6	H22	1.091092
C6	C9	1.515440
C7	C12	1.499922
C7	C11	1.499702
C8	C14	1.394696
C8	C13	1.392580
C9	H24	1.101351
C9	H23	1.097770
C10	C15	1.523492
C11	H27	1.087005
C11	H26	1.092214
C11	H25	1.093803
C12	H28	1.092773
C12	H29	1.092562
C12	H30	1.086997
C13	C17	1.386138
C13	H31	1.082431
C14	C18	1.384326
C14	H32	1.083050
C15	H33	1.085216
C15	H34	1.089811
C16	C20	1.511494
C16	H36	1.099392
C16	H35	1.100202
C17	H37	1.082122
C17	C19	1.386193
C18	C19	1.388193
C18	H38	1.082085
C19	H39	1.082172
C20	H42	1.089852
C20	H40	1.088664
C20	H41	1.089472

Total SCF energy

	Value	Units
Total Energy	-1288.42392918	Eh
Nuclear Repulsion	1805.22265445	Eh
Electronic Energy	-3093.64658363	Eh
One Electron Energy	-5348.72073512	Eh
Two Electron Energy	2255.07415149	Eh
Potential Energy	-2572.46482158	Eh
Kinetic Energy	1284.04089240	Eh
Virial Ratio	2.00341347
Dispersion correction	-0.024933146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44491	2.11069	0.66578
y	-19.03987	18.10747	-0.93240
z	-11.44003	10.22041	-1.21962
μ [Debye]			4.25333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42392918	Eh
Final Single Point Energy	-1288.44886233
Nuclear Repulsion	1805.22265445	Eh
Dispersion correction	-0.024933146	Eh

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