pethoxamid_CONF4_water

Title:	pethoxamid_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367003
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_CONF4_water
Cl	0.140235	3.591857	1.353059
O	-2.990823	-1.432505	-0.399939
O	-1.841260	1.353942	1.441708
N	-0.437623	0.024507	0.266207
C	0.550347	-0.152018	-0.746678
C	-0.915893	-1.195697	0.910712
C	0.283914	0.107492	-2.036422
C	1.846400	-0.655670	-0.235789
C	-1.796887	-2.049561	0.016771
C	-0.929433	1.225026	0.635528
C	-1.056295	0.551659	-2.531501
C	1.322494	0.040977	-3.112805
C	2.458487	-0.031395	0.852224
C	2.458480	-1.777409	-0.793091
C	-0.282070	2.460683	0.032198
C	-4.006003	-1.372008	0.584355
C	3.666223	-0.499102	1.347982
C	3.664602	-2.248865	-0.294181
C	4.274883	-1.608766	0.775425
C	-5.268665	-0.849553	-0.058037
H	-1.417471	-0.936121	1.840380
H	-0.046619	-1.798130	1.185710
H	-1.249273	-2.314895	-0.890899
H	-2.003912	-2.985941	0.551414
H	-1.026979	1.609222	-2.808014
H	-1.309186	0.006134	-3.443354
H	-1.866556	0.410155	-1.821868
H	1.248892	0.928159	-3.745630
H	2.341590	-0.021695	-2.739717
H	1.146658	-0.817737	-3.764684
H	1.995741	0.833450	1.313111
H	1.980296	-2.296058	-1.614605
H	0.627527	2.268518	-0.525863
H	-0.995687	2.962028	-0.620771
H	-3.715883	-0.721752	1.416974
H	-4.180623	-2.370499	1.005873
H	4.132430	0.003992	2.185102
H	4.122474	-3.124103	-0.736377
H	5.214217	-1.976881	1.166925
H	-6.064836	-0.795891	0.684187
H	-5.607712	-1.501579	-0.863827
H	-5.124357	0.152836	-0.463309

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	1.789573
O2	C9	1.407085
O2	C16	1.415304
O3	C10	1.223917
N4	C10	1.348896
N4	C6	1.460489
N4	C5	1.425897
C5	C7	1.342301
C5	C8	1.481360
C6	H21	1.087770
C6	C9	1.518013
C6	H22	1.092789
C7	C12	1.497222
C7	C11	1.496178
C8	C14	1.394104
C8	C13	1.395759
C9	H24	1.097957
C9	H23	1.092771
C10	C15	1.519847
C11	H25	1.093507
C11	H27	1.086336
C11	H26	1.092258
C12	H29	1.087051
C12	H28	1.092235
C12	H30	1.092362
C13	H31	1.083747
C13	C17	1.386778
C14	C18	1.387772
C14	H32	1.082840
C15	H33	1.084309
C15	H34	1.089479
C16	H36	1.097795
C16	C20	1.509948
C16	H35	1.095562
C17	C19	1.389116
C17	H37	1.082230
C18	H38	1.082232
C18	C19	1.387886
C19	H39	1.082187
C20	H40	1.089800
C20	H41	1.090591
C20	H42	1.090804

Solvation input


CPCM Dielectric	-0.03590131Eh
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	-1288.44197760	Eh
Nuclear Repulsion	1769.49663528	Eh
Electronic Energy	-3057.93861287	Eh
One Electron Energy	-5277.55114207	Eh
Two Electron Energy	2219.61252920	Eh
Potential Energy	-2572.42433811	Eh
Kinetic Energy	1283.98236051	Eh
Virial Ratio	2.00347327
Dispersion correction	-0.023491779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.34868	11.64058	1.29190
y	-17.65461	15.87364	-1.78097
z	-13.68333	11.95350	-1.72983
μ [Debye]			7.11393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.4419776	Eh
Final Single Point Energy	-1288.46546938
CPCM Dielectric	-0.03590131	Eh
Nuclear Repulsion	1769.49663528	Eh
Dispersion correction	-0.023491779	Eh

Report data

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