pethoxamid_CONF85_water

Title:	pethoxamid_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366979
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_CONF85_water
Cl	-0.326589	4.165697	-0.281761
O	-2.659928	-1.348194	-0.067849
O	-1.221854	2.277926	1.934394
N	-0.428638	0.501373	0.788931
C	0.267183	-0.047900	-0.329477
C	-1.142790	-0.437061	1.649975
C	-0.118466	0.224683	-1.585912
C	1.405900	-0.917469	0.040541
C	-2.562814	-0.743005	1.200322
C	-0.479749	1.819665	1.076085
C	-1.325829	1.045013	-1.919603
C	0.644111	-0.220964	-2.795993
C	1.573847	-2.178335	-0.532986
C	2.314564	-0.503597	1.016402
C	0.511142	2.733124	0.377893
C	-2.230356	-2.695451	-0.112256
C	2.637470	-2.990040	-0.165608
C	3.377705	-1.314322	1.383998
C	3.544887	-2.559916	0.792540
C	-2.281694	-3.178774	-1.542040
H	-1.186795	-0.037545	2.662726
H	-0.547236	-1.348985	1.711151
H	-3.027604	-1.371607	1.972216
H	-3.138732	0.183037	1.148822
H	-1.909440	0.534190	-2.688802
H	-1.984772	1.245507	-1.078992
H	-1.028461	2.004183	-2.349118
H	0.109070	-1.017890	-3.318375
H	0.724968	0.609315	-3.501015
H	1.648587	-0.575909	-2.579471
H	0.857646	-2.535777	-1.262574
H	2.196759	0.462833	1.491869
H	1.214253	3.084800	1.133410
H	1.074049	2.273733	-0.426221
H	-2.873636	-3.315462	0.526195
H	-1.208583	-2.803237	0.269056
H	2.748936	-3.965168	-0.621704
H	4.077063	-0.972636	2.135961
H	4.372306	-3.194058	1.082864
H	-3.290494	-3.120028	-1.952298
H	-1.962964	-4.219911	-1.588769
H	-1.615296	-2.598282	-2.183074

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	1.785834
O2	C9	1.408525
O2	C16	1.414781
O3	C10	1.223690
N4	C10	1.350172
N4	C6	1.460160
N4	C5	1.427131
C5	C7	1.342258
C5	C8	1.479777
C6	C9	1.520611
C6	H21	1.089594
C6	H22	1.090886
C7	C12	1.498139
C7	C11	1.497336
C8	C13	1.395322
C8	C14	1.396161
C9	H24	1.091736
C9	H23	1.098631
C10	C15	1.517809
C11	H27	1.092208
C11	H26	1.086752
C11	H25	1.092341
C12	H30	1.087125
C12	H29	1.092226
C12	H28	1.092814
C13	C17	1.387489
C13	H31	1.083055
C14	H32	1.083482
C14	C18	1.386604
C15	H33	1.090343
C15	H34	1.083745
C16	C20	1.510139
C16	H36	1.095918
C16	H35	1.098109
C17	H37	1.082277
C17	C19	1.387970
C18	H38	1.082266
C18	C19	1.388984
C19	H39	1.082149
C20	H40	1.090615
C20	H42	1.091779
C20	H41	1.089834

Solvation input


CPCM Dielectric	-0.03701339Eh
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	-1288.44103656	Eh
Nuclear Repulsion	1802.81598739	Eh
Electronic Energy	-3091.25702395	Eh
One Electron Energy	-5343.78460288	Eh
Two Electron Energy	2252.52757894	Eh
Potential Energy	-2572.41796460	Eh
Kinetic Energy	1283.97692804	Eh
Virial Ratio	2.00347678
Dispersion correction	-0.025851772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.37314	5.02518	1.65204
y	-25.30429	22.71252	-2.59177
z	-8.68943	7.92481	-0.76462
μ [Debye]			8.05038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44103656	Eh
Final Single Point Energy	-1288.46688833
CPCM Dielectric	-0.03701339	Eh
Nuclear Repulsion	1802.81598739	Eh
Dispersion correction	-0.025851772	Eh

Report data

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