pethoxamid_CONF108_water

Title:	pethoxamid_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367037
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_CONF108_water
Cl	0.259047	4.076134	1.113229
O	-2.150945	-2.068103	-0.232605
O	-1.611895	1.912947	1.746493
N	-0.521058	0.323204	0.572114
C	0.273211	-0.055745	-0.547375
C	-1.044735	-0.742570	1.418805
C	-0.148298	0.154676	-1.804597
C	1.556633	-0.694713	-0.179277
C	-2.359814	-1.326530	0.948733
C	-0.819986	1.607235	0.867649
C	-1.502173	0.694722	-2.144589
C	0.704978	-0.106077	-3.007615
C	2.379247	-0.108883	0.784720
C	1.942683	-1.913143	-0.737205
C	-0.106300	2.678952	0.059013
C	-3.294753	-2.767744	-0.684330
C	3.573156	-0.710047	1.153456
C	3.136044	-2.516191	-0.366544
C	3.956467	-1.915401	0.578317
C	-4.344475	-1.883579	-1.329950
H	-1.173027	-0.365438	2.431991
H	-0.291969	-1.531274	1.472828
H	-2.744947	-1.977603	1.745486
H	-3.094353	-0.525472	0.805721
H	-1.419904	1.701135	-2.563047
H	-1.953288	0.078463	-2.925811
H	-2.197515	0.735282	-1.309136
H	1.755088	-0.266140	-2.775957
H	0.342615	-0.978599	-3.556148
H	0.637142	0.740314	-3.694713
H	2.089059	0.828408	1.245313
H	1.295395	-2.400641	-1.455404
H	0.831751	2.347571	-0.375034
H	-0.753086	3.036709	-0.742036
H	-3.740618	-3.334970	0.142869
H	-2.933512	-3.496556	-1.412515
H	4.205392	-0.238343	1.894431
H	3.417859	-3.463530	-0.807476
H	4.885497	-2.386775	0.871255
H	-3.936017	-1.338965	-2.182460
H	-4.770143	-1.160698	-0.633069
H	-5.163318	-2.504516	-1.695626

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	1.788007
O2	C9	1.410360
O2	C16	1.414867
O3	C10	1.221862
N4	C6	1.458423
N4	C10	1.351086
N4	C5	1.423981
C5	C7	1.342592
C5	C8	1.480185
C6	H22	1.091618
C6	H21	1.088684
C6	C9	1.513740
C7	C12	1.497773
C7	C11	1.496737
C8	C14	1.394593
C8	C13	1.396131
C9	H23	1.098653
C9	H24	1.096218
C10	C15	1.520466
C11	H25	1.093043
C11	H27	1.087717
C11	H26	1.092514
C12	H30	1.092283
C12	H28	1.087206
C12	H29	1.092470
C13	H31	1.083914
C13	C17	1.386645
C14	C18	1.387504
C14	H32	1.082795
C15	H33	1.085426
C15	H34	1.089955
C16	H36	1.091749
C16	C20	1.516736
C16	H35	1.097633
C17	H37	1.082253
C17	C19	1.389457
C18	C19	1.388094
C18	H38	1.082262
C19	H39	1.082175
C20	H41	1.090593
C20	H40	1.090970
C20	H42	1.090773

Solvation input


CPCM Dielectric	-0.03694263Eh
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	-1288.44105351	Eh
Nuclear Repulsion	1772.92031930	Eh
Electronic Energy	-3061.36137281	Eh
One Electron Energy	-5284.50663566	Eh
Two Electron Energy	2223.14526284	Eh
Potential Energy	-2572.41823236	Eh
Kinetic Energy	1283.97717885	Eh
Virial Ratio	2.00347660
Dispersion correction	-0.023671878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.49102	12.66823	0.17721
y	-21.90431	19.94693	-1.95738
z	-15.77384	13.77213	-2.00171
μ [Debye]			7.13045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44105351	Eh
Final Single Point Energy	-1288.46472539
CPCM Dielectric	-0.03694263	Eh
Nuclear Repulsion	1772.9203193	Eh
Dispersion correction	-0.023671878	Eh

Report data

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