pethoxamid_CONF79_octanol

Title:	pethoxamid_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367046
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_CONF79_octanol
Cl	-0.437389	4.170828	-0.142385
O	-2.617449	-1.408439	-0.177497
O	-1.351792	2.166092	1.953902
N	-0.447907	0.456990	0.788343
C	0.296056	-0.025549	-0.328092
C	-1.152315	-0.530151	1.600423
C	-0.056609	0.294213	-1.583990
C	1.450455	-0.875774	0.039873
C	-2.555142	-0.857746	1.113811
C	-0.561186	1.765558	1.115828
C	-1.282322	1.085934	-1.920963
C	0.762975	-0.060207	-2.787554
C	2.297147	-0.494572	1.082913
C	1.697403	-2.088807	-0.604154
C	0.422952	2.739138	0.489198
C	-2.156284	-2.738980	-0.278599
C	3.377895	-1.284033	1.445235
C	2.778684	-2.879437	-0.242392
C	3.625943	-2.478103	0.780833
C	-2.274912	-3.188594	-1.715236
H	-1.227019	-0.167120	2.625522
H	-0.533969	-1.428409	1.642575
H	-3.013460	-1.531234	1.852866
H	-3.158779	0.052076	1.094874
H	-1.983129	1.208254	-1.099210
H	-1.011515	2.081226	-2.282479
H	-1.814807	0.598269	-2.741918
H	0.278639	-0.846971	-3.371828
H	0.836613	0.808566	-3.446437
H	1.773758	-0.387698	-2.555814
H	2.116465	0.430694	1.617210
H	1.029402	-2.428520	-1.385915
H	1.086764	3.083194	1.283674
H	1.030805	2.332970	-0.311003
H	-2.746815	-3.395787	0.375404
H	-1.112252	-2.829934	0.046449
H	4.027680	-0.965891	2.250627
H	2.951859	-3.816839	-0.755643
H	4.468536	-3.095436	1.065025
H	-3.308354	-3.155108	-2.064070
H	-1.924298	-4.216861	-1.810609
H	-1.670070	-2.569546	-2.380694

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	1.785727
O2	C9	1.405212
O2	C16	1.411819
O3	C10	1.219776
N4	C6	1.459490
N4	C10	1.353672
N4	C5	1.425746
C5	C7	1.343093
C5	C8	1.480175
C6	C9	1.520537
C6	H21	1.090046
C6	H22	1.091328
C7	C12	1.498632
C7	C11	1.497580
C8	C13	1.396472
C8	C14	1.395422
C9	H24	1.092022
C9	H23	1.099929
C10	C15	1.519556
C11	H26	1.092994
C11	H25	1.086909
C11	H27	1.093309
C12	H29	1.092848
C12	H30	1.087491
C12	H28	1.093140
C13	H31	1.083622
C13	C17	1.386558
C14	C18	1.387493
C14	H32	1.082950
C15	H33	1.090969
C15	H34	1.083872
C16	C20	1.510017
C16	H36	1.097238
C16	H35	1.099019
C17	H37	1.082632
C17	C19	1.388798
C18	H38	1.082654
C18	C19	1.387770
C19	H39	1.082510
C20	H40	1.091242
C20	H42	1.091737
C20	H41	1.090577

Solvation input


CPCM Dielectric	-0.02942046Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1288.45026806	Eh
Nuclear Repulsion	1799.80283114	Eh
Electronic Energy	-3088.25309921	Eh
One Electron Energy	-5337.71791983	Eh
Two Electron Energy	2249.46482062	Eh
Potential Energy	-2572.41589821	Eh
Kinetic Energy	1283.96563014	Eh
Virial Ratio	2.00349280
Dispersion correction	-0.025593127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.54213	4.18550	1.64337
y	-24.99512	22.62636	-2.36876
z	-9.64962	8.91430	-0.73531
μ [Debye]			7.56260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45026806	Eh
Final Single Point Energy	-1288.47586119
CPCM Dielectric	-0.02942046	Eh
Nuclear Repulsion	1799.80283114	Eh
Dispersion correction	-0.025593127	Eh

Report data

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