pethoxamid_CONF78_octanol

Title:	pethoxamid_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367047
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_CONF78_octanol
Cl	0.879429	3.851889	1.294278
O	-2.249984	-1.850114	-0.091400
O	-1.529240	2.113579	1.848445
N	-0.543719	0.472407	0.649649
C	0.172655	0.040283	-0.502542
C	-1.084604	-0.557809	1.530251
C	-0.287432	0.274357	-1.741035
C	1.420266	-0.692274	-0.190285
C	-2.423680	-1.108036	1.087758
C	-0.780836	1.771024	0.948214
C	-1.609215	0.918605	-2.022835
C	0.492111	-0.050017	-2.978582
C	2.349354	-0.150796	0.699357
C	1.664542	-1.955312	-0.727327
C	-0.041129	2.828695	0.146678
C	-3.451236	-2.346265	-0.635719
C	3.509414	-0.841755	1.015245
C	2.824273	-2.647782	-0.410221
C	3.751394	-2.092153	0.460584
C	-3.133608	-3.116394	-1.895817
H	-1.183365	-0.152506	2.535529
H	-0.358414	-1.371001	1.588613
H	-2.819154	-1.740703	1.895781
H	-3.143016	-0.290107	0.944329
H	-1.472460	1.930025	-2.415976
H	-2.130528	0.360031	-2.804305
H	-2.273845	0.982732	-1.163957
H	0.478347	0.806487	-3.657436
H	1.531453	-0.308293	-2.790268
H	0.030540	-0.878997	-3.521313
H	2.169866	0.821865	1.143073
H	0.932636	-2.406169	-1.386216
H	0.667740	2.445058	-0.577970
H	-0.758046	3.470603	-0.362698
H	-4.142281	-1.522148	-0.860871
H	-3.962527	-2.997611	0.086908
H	4.225454	-0.403658	1.698852
H	2.996414	-3.629084	-0.833804
H	4.654308	-2.633366	0.712846
H	-4.052174	-3.503936	-2.336867
H	-2.478675	-3.964864	-1.691913
H	-2.649222	-2.480589	-2.639377

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	1.792021
O2	C16	1.409062
O2	C9	1.404017
O3	C10	1.219782
N4	C6	1.459233
N4	C10	1.353430
N4	C5	1.423891
C5	C7	1.341766
C5	C8	1.480094
C6	H22	1.091806
C6	H21	1.088397
C6	C9	1.513828
C7	C12	1.498142
C7	C11	1.497190
C8	C14	1.394041
C8	C13	1.395660
C9	H23	1.099804
C9	H24	1.098646
C10	C15	1.519307
C11	H25	1.093724
C11	H27	1.087896
C11	H26	1.092917
C12	H29	1.087382
C12	H28	1.092992
C12	H30	1.093075
C13	H31	1.084052
C13	C17	1.386704
C14	C18	1.387461
C14	H32	1.083094
C15	H33	1.083876
C15	H34	1.088797
C16	H36	1.099027
C16	C20	1.510574
C16	H35	1.098820
C17	H37	1.082571
C17	C19	1.389136
C18	H38	1.082594
C18	C19	1.388012
C19	H39	1.082498
C20	H42	1.091677
C20	H41	1.091062
C20	H40	1.090173

Solvation input


CPCM Dielectric	-0.02845875Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1288.45251837	Eh
Nuclear Repulsion	1781.27667267	Eh
Electronic Energy	-3069.72919104	Eh
One Electron Energy	-5301.11663773	Eh
Two Electron Energy	2231.38744669	Eh
Potential Energy	-2572.43183119	Eh
Kinetic Energy	1283.97931282	Eh
Virial Ratio	2.00348386
Dispersion correction	-0.024064450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.45745	13.25639	-0.20107
y	-22.39778	20.71158	-1.68619
z	-17.38175	15.38386	-1.99789
μ [Debye]			6.66478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45251837	Eh
Final Single Point Energy	-1288.47658282
CPCM Dielectric	-0.02845875	Eh
Nuclear Repulsion	1781.27667267	Eh
Dispersion correction	-0.024064450	Eh

Report data

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