pethoxamid_CONF537_gas

Title:	pethoxamid_CONF537_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367120
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_CONF537_gas
Cl	-0.595434	2.859598	1.671594
O	-1.780743	-1.344458	1.051612
O	-2.584018	1.627854	-0.337385
N	-0.847402	0.332769	-1.011179
C	0.525937	0.200410	-1.354868
C	-1.715588	-0.809957	-1.256579
C	1.015387	0.824784	-2.438447
C	1.323528	-0.660208	-0.450941
C	-1.597878	-1.907075	-0.209301
C	-1.396788	1.471622	-0.489984
C	0.154350	1.629424	-3.365645
C	2.472302	0.843639	-2.792450
C	1.244432	-0.481677	0.930227
C	2.123998	-1.688365	-0.946296
C	-0.434374	2.582039	-0.083923
C	-1.577936	-2.241298	2.110877
C	1.968423	-1.294137	1.786745
C	2.841915	-2.507128	-0.088227
C	2.767373	-2.310948	1.282514
C	-1.694187	-1.487184	3.416416
H	-1.481040	-1.230853	-2.237289
H	-2.740226	-0.444550	-1.289944
H	-2.362412	-2.668294	-0.432029
H	-0.624708	-2.411780	-0.281104
H	-0.908871	1.429298	-3.257307
H	0.311890	2.700925	-3.211158
H	0.431176	1.429735	-4.402920
H	3.116514	0.478795	-1.996623
H	2.666988	0.245406	-3.686050
H	2.780107	1.863746	-3.034049
H	0.614593	0.294884	1.343236
H	2.165521	-1.862926	-2.014177
H	0.612617	2.380675	-0.285303
H	-0.725494	3.501739	-0.589113
H	-0.586042	-2.710139	2.033148
H	-2.317249	-3.055636	2.078044
H	1.902096	-1.135191	2.855275
H	3.450990	-3.305777	-0.490928
H	3.324186	-2.950126	1.955063
H	-2.676517	-1.027848	3.520182
H	-0.946764	-0.695961	3.479544
H	-1.544440	-2.163547	4.257715

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	1.784606
O2	C9	1.392795
O2	C16	1.402674
O3	C10	1.207150
N4	C10	1.367646
N4	C6	1.455950
N4	C5	1.421865
C5	C7	1.342962
C5	C8	1.481182
C6	H22	1.088356
C6	C9	1.521287
C6	H21	1.092684
C7	C11	1.499509
C7	C12	1.499425
C8	C13	1.394903
C8	C14	1.394000
C9	H24	1.098609
C9	H23	1.101624
C10	C15	1.524517
C11	H26	1.093983
C11	H27	1.091993
C11	H25	1.087302
C12	H28	1.086950
C12	H29	1.092843
C12	H30	1.092581
C13	C17	1.384874
C13	H31	1.081814
C14	H32	1.082851
C14	C18	1.386384
C15	H34	1.088952
C15	H33	1.085031
C16	H35	1.099867
C16	C20	1.512162
C16	H36	1.100367
C17	C19	1.387975
C17	H37	1.082321
C18	H38	1.082119
C18	C19	1.386713
C19	H39	1.082087
C20	H40	1.089371
C20	H42	1.089805
C20	H41	1.090257

Total SCF energy

	Value	Units
Total Energy	-1288.42223430	Eh
Nuclear Repulsion	1824.82606600	Eh
Electronic Energy	-3113.24830030	Eh
One Electron Energy	-5387.96901042	Eh
Two Electron Energy	2274.72071012	Eh
Potential Energy	-2572.45736353	Eh
Kinetic Energy	1284.03512923	Eh
Virial Ratio	2.00341666
Dispersion correction	-0.025587924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.04597	-3.59886	1.44712
y	-14.79736	13.73515	-1.06221
z	-7.79204	6.71228	-1.07976
μ [Debye]			5.32465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.4222343	Eh
Final Single Point Energy	-1288.44782223
Nuclear Repulsion	1824.826066	Eh
Dispersion correction	-0.025587924	Eh

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