pethoxamid_CONF370_gas

Title:	pethoxamid_CONF370_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367138
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_CONF370_gas
Cl	1.143482	3.237994	0.004987
O	-2.085284	-1.916763	0.116753
O	-1.231560	2.051438	2.424973
N	-0.938511	0.785525	0.581501
C	-0.095459	0.299575	-0.459305
C	-2.343543	0.378765	0.695232
C	-0.344294	0.643840	-1.733580
C	1.030976	-0.559700	-0.030981
C	-2.769508	-0.746547	-0.217411
C	-0.511144	1.668748	1.528606
C	-1.332010	1.707650	-2.103266
C	0.327943	0.013736	-2.916366
C	2.298696	-0.386109	-0.590602
C	0.888670	-1.490247	1.000203
C	0.913234	2.192019	1.438425
C	-2.228580	-2.949105	-0.823648
C	3.375329	-1.155132	-0.177423
C	1.966276	-2.255679	1.415552
C	3.211878	-2.099933	0.823908
C	-1.424926	-4.148141	-0.372802
H	-2.995441	1.235936	0.501650
H	-2.532598	0.081473	1.728244
H	-3.855084	-0.870490	-0.082384
H	-2.617558	-0.488361	-1.272648
H	-2.177767	1.299165	-2.662898
H	-1.716539	2.259078	-1.249545
H	-0.848182	2.430138	-2.765144
H	-0.419234	-0.217453	-3.679747
H	1.037403	0.701713	-3.383489
H	0.855794	-0.905700	-2.676322
H	2.450666	0.385537	-1.333959
H	-0.074148	-1.628885	1.469107
H	1.091679	2.803499	2.318261
H	1.656345	1.399085	1.392961
H	-1.881497	-2.613816	-1.811772
H	-3.286988	-3.225590	-0.937701
H	4.347763	-1.000833	-0.626442
H	1.830340	-2.979052	2.209061
H	4.051063	-2.699162	1.151767
H	-0.365779	-3.904851	-0.294334
H	-1.532620	-4.960828	-1.091008
H	-1.766835	-4.510544	0.596327

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	1.789364
O2	C9	1.396150
O2	C16	1.403787
O3	C10	1.211992
N4	C10	1.363720
N4	C6	1.467141
N4	C5	1.424837
C5	C7	1.343210
C5	C8	1.480091
C6	H22	1.091439
C6	H21	1.094160
C6	C9	1.510196
C7	C12	1.499305
C7	C11	1.497979
C8	C13	1.396576
C8	C14	1.396248
C9	H23	1.100940
C9	H24	1.096938
C10	C15	1.520131
C11	H26	1.086635
C11	H27	1.092777
C11	H25	1.093322
C12	H29	1.093092
C12	H30	1.087019
C12	H28	1.092919
C13	H31	1.082179
C13	C17	1.386092
C14	C18	1.385509
C14	H32	1.079866
C15	H33	1.086214
C15	H34	1.087670
C16	C20	1.512220
C16	H35	1.099670
C16	H36	1.099854
C17	C19	1.386373
C17	H37	1.082153
C18	H38	1.082314
C18	C19	1.387741
C19	H39	1.082034
C20	H40	1.089559
C20	H42	1.089701
C20	H41	1.089898

Total SCF energy

	Value	Units
Total Energy	-1288.42288159	Eh
Nuclear Repulsion	1835.16426265	Eh
Electronic Energy	-3123.58714424	Eh
One Electron Energy	-5408.48673969	Eh
Two Electron Energy	2284.89959546	Eh
Potential Energy	-2572.45225936	Eh
Kinetic Energy	1284.02937777	Eh
Virial Ratio	2.00342165
Dispersion correction	-0.025951029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.86946	9.93608	0.06662
y	-20.91332	19.73502	-1.17830
z	-12.09033	10.82112	-1.26921
μ [Debye]			4.40526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42288159	Eh
Final Single Point Energy	-1288.44883262
Nuclear Repulsion	1835.16426265	Eh
Dispersion correction	-0.025951029	Eh

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