pethoxamid_CONF48_octanol

Title:	pethoxamid_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367069
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_CONF48_octanol
Cl	0.912910	3.851141	1.230981
O	-2.774316	-1.463715	-0.195701
O	-1.592588	2.250272	1.743988
N	-0.677637	0.539695	0.590159
C	0.054189	0.046721	-0.527728
C	-1.287139	-0.443462	1.479849
C	-0.345042	0.290117	-1.786813
C	1.259946	-0.729372	-0.158333
C	-2.690338	-0.864897	1.073014
C	-0.844784	1.853921	0.865367
C	-1.612511	1.011304	-2.126121
C	0.460673	-0.088409	-2.992754
C	2.138523	-0.236746	0.808628
C	1.522964	-1.977814	-0.722167
C	-0.022833	2.855378	0.070731
C	-2.259762	-2.776562	-0.266304
C	3.264007	-0.958418	1.176159
C	2.648019	-2.701289	-0.353252
C	3.524109	-2.193049	0.595594
C	-2.367589	-3.267136	-1.690605
H	-1.332131	-0.037787	2.490359
H	-0.620280	-1.305580	1.528149
H	-3.077575	-1.535029	1.854096
H	-3.344664	0.009219	1.050377
H	-1.392987	2.001399	-2.535079
H	-2.144314	0.470502	-2.912799
H	-2.297388	1.136749	-1.291364
H	0.485772	0.749527	-3.693717
H	1.488090	-0.365782	-2.769322
H	-0.005316	-0.920526	-3.526794
H	1.949440	0.723791	1.273675
H	0.834781	-2.395714	-1.446648
H	0.688493	2.418726	-0.621897
H	-0.686888	3.524178	-0.475744
H	-2.819721	-3.439366	0.408177
H	-1.211462	-2.816447	0.054115
H	3.938956	-0.555487	1.920552
H	2.833323	-3.669272	-0.801241
H	4.399880	-2.758305	0.887694
H	-1.789974	-2.641257	-2.373632
H	-3.403034	-3.282249	-2.034006
H	-1.977533	-4.282850	-1.761876

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	1.792579
O2	C9	1.405444
O2	C16	1.411849
O3	C10	1.219951
N4	C6	1.459328
N4	C10	1.353096
N4	C5	1.424171
C5	C7	1.343102
C5	C8	1.480751
C6	H22	1.091000
C6	H21	1.089829
C6	C9	1.520556
C7	C12	1.498917
C7	C11	1.497237
C8	C14	1.394882
C8	C13	1.396278
C9	H23	1.099599
C9	H24	1.092123
C10	C15	1.519857
C11	H25	1.093492
C11	H27	1.087020
C11	H26	1.092769
C12	H29	1.087402
C12	H28	1.092756
C12	H30	1.093052
C13	H31	1.083814
C13	C17	1.386580
C14	C18	1.387539
C14	H32	1.083102
C15	H33	1.084612
C15	H34	1.089448
C16	C20	1.510272
C16	H36	1.096901
C16	H35	1.098994
C17	H37	1.082604
C17	C19	1.388893
C18	H38	1.082600
C18	C19	1.387858
C19	H39	1.082502
C20	H41	1.091008
C20	H40	1.091737
C20	H42	1.090366

Solvation input


CPCM Dielectric	-0.02912691Eh
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	-1288.45078100	Eh
Nuclear Repulsion	1800.12478491	Eh
Electronic Energy	-3088.57556590	Eh
One Electron Energy	-5338.31436085	Eh
Two Electron Energy	2249.73879495	Eh
Potential Energy	-2572.41838374	Eh
Kinetic Energy	1283.96760274	Eh
Virial Ratio	2.00349166
Dispersion correction	-0.025531056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.19802	9.91984	0.72183
y	-23.95214	21.79029	-2.16184
z	-15.95199	14.25515	-1.69683
μ [Debye]			7.22239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.450781	Eh
Final Single Point Energy	-1288.47631205
CPCM Dielectric	-0.02912691	Eh
Nuclear Repulsion	1800.12478491	Eh
Dispersion correction	-0.025531056	Eh

Report data

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