pethoxamid_CONF344_water

Title:	pethoxamid_CONF344_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367013
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_CONF344_water
Cl	-0.054524	4.058772	-0.113102
O	-1.937745	-1.751804	0.961339
O	-2.239190	1.954195	0.758623
N	-0.886399	0.574598	-0.427808
C	0.416794	0.244018	-0.922585
C	-1.995346	-0.252819	-0.896285
C	0.865830	0.826054	-2.046567
C	1.144814	-0.782337	-0.138415
C	-1.923067	-1.693713	-0.443475
C	-1.123797	1.640513	0.360539
C	0.040853	1.770857	-2.863015
C	2.240211	0.608779	-2.602305
C	1.154229	-0.746303	1.257553
C	1.792299	-1.846270	-0.770861
C	0.060666	2.500051	0.764733
C	-1.669045	-3.049670	1.453161
C	1.824878	-1.713284	1.991847
C	2.456611	-2.818505	-0.038067
C	2.480968	-2.753712	1.348383
C	-1.671262	-3.025547	2.962343
H	-2.002604	-0.240961	-1.988869
H	-2.928940	0.196317	-0.565409
H	-2.786343	-2.220048	-0.873087
H	-1.028651	-2.183515	-0.847545
H	0.523651	2.748316	-2.914330
H	-0.014571	1.402426	-3.890550
H	-0.974124	1.914704	-2.502495
H	2.643763	1.560331	-2.953651
H	2.942678	0.190277	-1.885503
H	2.210017	-0.053643	-3.470402
H	0.640668	0.039890	1.795948
H	1.754735	-1.932031	-1.848982
H	-0.012847	2.717175	1.828303
H	1.038987	2.082572	0.553602
H	-0.695434	-3.399553	1.082803
H	-2.420696	-3.761089	1.085949
H	1.826045	-1.655780	3.072617
H	2.944976	-3.635148	-0.553618
H	2.997148	-3.511764	1.922778
H	-2.641909	-2.725629	3.358975
H	-0.913312	-2.345948	3.354236
H	-1.451276	-4.022920	3.343302

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	1.792617
O2	C9	1.406091
O2	C16	1.413699
O3	C10	1.225140
N4	C10	1.346857
N4	C6	1.460771
N4	C5	1.432620
C5	C7	1.343032
C5	C8	1.482680
C6	C9	1.512097
C6	H22	1.087566
C6	H21	1.092672
C7	C11	1.496605
C7	C12	1.498324
C8	C13	1.396465
C8	C14	1.396846
C9	H24	1.096886
C9	H23	1.098563
C10	C15	1.518266
C11	H25	1.091400
C11	H27	1.086667
C11	H26	1.092997
C12	H30	1.092386
C12	H29	1.087386
C12	H28	1.091673
C13	C17	1.387087
C13	H31	1.082457
C14	C18	1.386917
C14	H32	1.082179
C15	H34	1.084425
C15	H33	1.087993
C16	C20	1.509376
C16	H35	1.098864
C16	H36	1.098153
C17	C19	1.388161
C17	H37	1.082299
C18	H38	1.082219
C18	C19	1.388177
C19	H39	1.082134
C20	H42	1.090081
C20	H40	1.090607
C20	H41	1.090836

Solvation input


CPCM Dielectric	-0.03901092Eh
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	-1288.44051224	Eh
Nuclear Repulsion	1808.86858702	Eh
Electronic Energy	-3097.30909926	Eh
One Electron Energy	-5356.49355335	Eh
Two Electron Energy	2259.18445409	Eh
Potential Energy	-2572.41838372	Eh
Kinetic Energy	1283.97787147	Eh
Virial Ratio	2.00347564
Dispersion correction	-0.025298839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.96782	0.04369	2.01151
y	-23.30722	20.90972	-2.39750
z	-3.03830	1.56840	-1.46990
μ [Debye]			8.78844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44051224	Eh
Final Single Point Energy	-1288.46581108
CPCM Dielectric	-0.03901092	Eh
Nuclear Repulsion	1808.86858702	Eh
Dispersion correction	-0.025298839	Eh

Report data

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