pethoxamid_CONF111_water

Title:	pethoxamid_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367035
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_CONF111_water
Cl	0.790995	4.118352	0.867514
O	-1.969487	-2.129151	0.142752
O	-1.345273	2.303216	1.778485
N	-0.537571	0.527933	0.631357
C	0.134562	-0.003604	-0.506751
C	-1.091479	-0.430694	1.582096
C	-0.360451	0.153785	-1.743729
C	1.373370	-0.742737	-0.176755
C	-2.329638	-1.153830	1.095303
C	-0.678620	1.852593	0.857997
C	-1.674518	0.810393	-2.030409
C	0.368744	-0.282860	-2.976708
C	1.586539	-2.038370	-0.645810
C	2.329104	-0.167797	0.662789
C	0.054679	2.795344	-0.081695
C	-3.057587	-2.892907	-0.342296
C	2.741883	-2.730854	-0.312603
C	3.484369	-0.859309	0.995251
C	3.695315	-2.143048	0.507543
C	-3.846598	-2.195917	-1.433397
H	-1.336805	0.092705	2.502570
H	-0.316463	-1.158715	1.833200
H	-2.804801	-1.630887	1.963201
H	-3.049667	-0.430207	0.694385
H	-2.227430	0.217389	-2.761883
H	-2.310749	0.940229	-1.157422
H	-1.522522	1.792017	-2.487062
H	0.331530	0.512317	-3.724651
H	1.412557	-0.534145	-2.805629
H	-0.119106	-1.151234	-3.425922
H	0.838131	-2.513138	-1.267586
H	2.174211	0.831368	1.053718
H	0.849301	2.326608	-0.650596
H	-0.653187	3.244059	-0.776412
H	-3.723030	-3.174299	0.483515
H	-2.630145	-3.817829	-0.734509
H	2.890462	-3.736416	-0.684216
H	4.220614	-0.395835	1.638970
H	4.594304	-2.684320	0.772023
H	-3.214000	-1.958764	-2.289908
H	-4.313329	-1.273507	-1.085329
H	-4.643777	-2.853114	-1.783413

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	1.787039
O2	C16	1.415117
O2	C9	1.410076
O3	C10	1.222614
N4	C6	1.459344
N4	C10	1.351290
N4	C5	1.424635
C5	C7	1.341612
C5	C8	1.479818
C6	H21	1.086924
C6	C9	1.514243
C6	H22	1.092574
C7	C12	1.497538
C7	C11	1.496694
C8	C13	1.394316
C8	C14	1.396001
C9	H23	1.098458
C9	H24	1.096726
C10	C15	1.519713
C11	H27	1.093261
C11	H26	1.088004
C11	H25	1.091980
C12	H29	1.087179
C12	H28	1.092296
C12	H30	1.092641
C13	C17	1.387581
C13	H31	1.082647
C14	H32	1.084042
C14	C18	1.386851
C15	H33	1.083875
C15	H34	1.088601
C16	H35	1.097251
C16	C20	1.516191
C16	H36	1.091796
C17	H37	1.082279
C17	C19	1.388232
C18	C19	1.389368
C18	H38	1.082238
C19	H39	1.082177
C20	H40	1.090886
C20	H41	1.090793
C20	H42	1.090832

Solvation input


CPCM Dielectric	-0.03732090Eh
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	-1288.43985337	Eh
Nuclear Repulsion	1783.34380964	Eh
Electronic Energy	-3071.78366301	Eh
One Electron Energy	-5305.27395810	Eh
Two Electron Energy	2233.49029509	Eh
Potential Energy	-2572.42969564	Eh
Kinetic Energy	1283.98984227	Eh
Virial Ratio	2.00346577
Dispersion correction	-0.024343422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.69873	14.33557	-0.36316
y	-22.99602	20.91316	-2.08286
z	-14.97503	12.91103	-2.06399
μ [Debye]			7.51025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.43985337	Eh
Final Single Point Energy	-1288.46419679
CPCM Dielectric	-0.0373209	Eh
Nuclear Repulsion	1783.34380964	Eh
Dispersion correction	-0.024343422	Eh

Report data

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