pethoxamid_CONF357_water

Title:	pethoxamid_CONF357_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367009
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_CONF357_water
Cl	0.581077	3.799651	1.282515
O	-3.050545	-1.142389	0.332691
O	-1.638648	1.843932	1.789048
N	-0.515448	0.297153	0.575121
C	0.276693	-0.058766	-0.553907
C	-0.954003	-0.811262	1.421222
C	-0.146661	0.160852	-1.808965
C	1.558943	-0.708266	-0.197779
C	-1.859445	-1.790230	0.712722
C	-0.856122	1.565282	0.891214
C	-1.475039	0.762954	-2.144954
C	0.702054	-0.106767	-3.014021
C	2.406933	-0.110329	0.735905
C	1.919921	-1.942013	-0.736747
C	-0.192249	2.687910	0.112082
C	-3.998749	-1.994545	-0.283146
C	3.598942	-0.718966	1.098277
C	3.112011	-2.552465	-0.372863
C	3.956146	-1.942372	0.544598
C	-3.596328	-2.478904	-1.662729
H	-1.441884	-0.410061	2.305818
H	-0.073239	-1.357953	1.765847
H	-1.338039	-2.223390	-0.149122
H	-2.066440	-2.616933	1.405865
H	-1.921153	0.223647	-2.983159
H	-2.191549	0.759608	-1.328304
H	-1.349052	1.796009	-2.480907
H	0.310705	-0.956912	-3.577346
H	0.662750	0.752962	-3.686718
H	1.745654	-0.305777	-2.784280
H	2.137567	0.841945	1.178415
H	1.256226	-2.435444	-1.435907
H	0.576902	2.369183	-0.581865
H	-0.949261	3.251338	-0.431314
H	-4.919250	-1.412754	-0.354474
H	-4.211045	-2.854033	0.365889
H	4.249925	-0.238171	1.816790
H	3.374641	-3.512040	-0.798895
H	4.883655	-2.419819	0.832411
H	-3.376714	-1.644734	-2.330611
H	-4.421490	-3.043676	-2.098583
H	-2.729348	-3.139502	-1.642418

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	1.789948
O2	C16	1.415809
O2	C9	1.408134
O3	C10	1.223151
N4	C6	1.461780
N4	C10	1.350602
N4	C5	1.424384
C5	C7	1.342621
C5	C8	1.480825
C6	H21	1.086968
C6	C9	1.510025
C6	H22	1.092421
C7	C12	1.498031
C7	C11	1.496664
C8	C14	1.393888
C8	C13	1.395844
C9	H23	1.096479
C9	H24	1.098514
C10	C15	1.519233
C11	H27	1.093590
C11	H26	1.086423
C11	H25	1.091997
C12	H30	1.086962
C12	H29	1.092337
C12	H28	1.092353
C13	H31	1.084066
C13	C17	1.386592
C14	C18	1.387855
C14	H32	1.082954
C15	H33	1.083855
C15	H34	1.088943
C16	H36	1.097741
C16	C20	1.516508
C16	H35	1.091279
C17	C19	1.389560
C17	H37	1.082222
C18	H38	1.082249
C18	C19	1.387988
C19	H39	1.082158
C20	H40	1.090934
C20	H42	1.090164
C20	H41	1.090793

Solvation input


CPCM Dielectric	-0.03996179Eh
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	-1288.43997988	Eh
Nuclear Repulsion	1779.65166001	Eh
Electronic Energy	-3068.09163989	Eh
One Electron Energy	-5297.75866650	Eh
Two Electron Energy	2229.66702662	Eh
Potential Energy	-2572.42659711	Eh
Kinetic Energy	1283.98661724	Eh
Virial Ratio	2.00346839
Dispersion correction	-0.024111333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.60387	11.42849	0.82462
y	-23.22211	20.68619	-2.53593
z	-18.09806	15.51907	-2.57900
μ [Debye]			9.42940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.43997988	Eh
Final Single Point Energy	-1288.46409121
CPCM Dielectric	-0.03996179	Eh
Nuclear Repulsion	1779.65166001	Eh
Dispersion correction	-0.024111333	Eh

Report data

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