pethoxamid_CONF103_water

Title:	pethoxamid_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367039
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_CONF103_water
Cl	-0.809077	3.223044	1.496292
O	-1.521214	-1.598162	1.309175
O	-2.441183	1.250131	0.039644
N	-0.660752	0.174260	-0.849418
C	0.701487	0.182324	-1.278798
C	-1.423332	-1.051005	-1.077342
C	1.044132	0.810481	-2.413948
C	1.627804	-0.570231	-0.401578
C	-1.248305	-2.093582	0.020181
C	-1.260988	1.238526	-0.282163
C	0.044587	1.481988	-3.303814
C	2.458923	0.948623	-2.883429
C	2.503978	-1.521818	-0.923828
C	1.597694	-0.383997	0.982536
C	-0.414361	2.484694	-0.081467
C	-2.890162	-1.630824	1.672122
C	3.339088	-2.253730	-0.091374
C	2.435429	-1.110581	1.813795
C	3.309530	-2.049697	1.281149
C	-3.072825	-0.859772	2.957649
H	-1.090813	-1.488263	-2.020110
H	-2.473197	-0.791460	-1.206040
H	-1.884952	-2.952963	-0.226270
H	-0.219568	-2.456781	0.028529
H	0.127942	2.568814	-3.219281
H	0.257909	1.239726	-4.346994
H	-0.987593	1.206033	-3.098916
H	2.633835	1.974460	-3.215025
H	3.199454	0.709504	-2.124072
H	2.643855	0.308863	-3.749363
H	2.517808	-1.710075	-1.989863
H	0.920491	0.336407	1.424103
H	0.656059	2.310764	-0.098797
H	-0.658285	3.209005	-0.859224
H	-3.217572	-2.670193	1.802274
H	-3.520657	-1.198053	0.887498
H	4.005576	-2.992630	-0.516974
H	2.401200	-0.945805	2.882879
H	3.957040	-2.622352	1.932252
H	-2.472562	-1.279599	3.765958
H	-4.117481	-0.898175	3.265854
H	-2.798845	0.189174	2.835737

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	1.786137
O2	C16	1.416621
O2	C9	1.407631
O3	C10	1.223338
N4	C10	1.347117
N4	C6	1.461079
N4	C5	1.428330
C5	C7	1.341847
C5	C8	1.481188
C6	C9	1.523863
C6	H21	1.091135
C6	H22	1.089102
C7	C11	1.497289
C7	C12	1.497040
C8	C14	1.396911
C8	C13	1.394971
C9	H24	1.091001
C9	H23	1.097540
C10	C15	1.519865
C11	H25	1.093291
C11	H26	1.091981
C11	H27	1.087902
C12	H29	1.087284
C12	H28	1.092196
C12	H30	1.092398
C13	H31	1.082618
C13	C17	1.387834
C14	C18	1.385899
C14	H32	1.082851
C15	H34	1.090427
C15	H33	1.084597
C16	H36	1.095650
C16	H35	1.097463
C16	C20	1.510121
C17	H37	1.082273
C17	C19	1.387920
C18	C19	1.389138
C18	H38	1.082249
C19	H39	1.082191
C20	H41	1.089849
C20	H42	1.090970
C20	H40	1.090841

Solvation input


CPCM Dielectric	-0.03981340Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1288.44020508	Eh
Nuclear Repulsion	1802.32107797	Eh
Electronic Energy	-3090.76128306	Eh
One Electron Energy	-5343.99463297	Eh
Two Electron Energy	2253.23334991	Eh
Potential Energy	-2572.41812556	Eh
Kinetic Energy	1283.97792048	Eh
Virial Ratio	2.00347536
Dispersion correction	-0.024447510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67072	1.03252	1.70324
y	-13.52454	12.35254	-1.17200
z	-9.78870	7.27214	-2.51655
μ [Debye]			8.27849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44020508	Eh
Final Single Point Energy	-1288.46465259
CPCM Dielectric	-0.0398134	Eh
Nuclear Repulsion	1802.32107797	Eh
Dispersion correction	-0.024447510	Eh

Report data

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