pethoxamid_CONF574_water

Title:	pethoxamid_CONF574_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366987
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_CONF574_water
Cl	-0.095768	4.157158	-0.211291
O	-2.986666	-1.967689	0.616117
O	-1.332312	2.038521	1.648138
N	-0.234064	0.449783	0.477137
C	0.704444	0.071449	-0.528787
C	-1.085152	-0.614366	0.991619
C	0.539731	0.453225	-1.805254
C	1.798352	-0.793008	-0.032382
C	-2.272334	-0.879205	0.081298
C	-0.405740	1.714051	0.918791
C	-0.652177	1.214952	-2.295209
C	1.554539	0.186219	-2.874373
C	2.127803	-1.981037	-0.685398
C	2.480812	-0.465930	1.140714
C	0.658602	2.733506	0.559253
C	-4.092879	-2.335204	-0.184338
C	3.130126	-2.806160	-0.196795
C	3.485047	-1.288633	1.628279
C	3.814115	-2.461613	0.961021
C	-4.792537	-3.517481	0.441738
H	-1.421774	-0.359614	1.995555
H	-0.478127	-1.517964	1.073964
H	-2.907454	0.014482	0.014173
H	-1.923000	-1.107626	-0.934932
H	-1.069464	0.703300	-3.166136
H	-1.450724	1.329156	-1.566653
H	-0.361155	2.210517	-2.635845
H	2.522090	-0.129883	-2.492620
H	1.198235	-0.578288	-3.568457
H	1.705747	1.092544	-3.464615
H	1.582107	-2.272499	-1.573817
H	2.231570	0.440838	1.678871
H	1.118362	3.069576	1.488499
H	1.438009	2.368972	-0.100153
H	-3.758015	-2.587800	-1.199088
H	-4.788356	-1.491254	-0.281177
H	3.366606	-3.726586	-0.714645
H	4.009291	-1.014520	2.534537
H	4.592034	-3.107243	1.346997
H	-5.161132	-3.282626	1.440880
H	-4.131847	-4.382321	0.511908
H	-5.648532	-3.802343	-0.169676

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	1.785944
O2	C9	1.407515
O2	C16	1.414038
O3	C10	1.223014
N4	C6	1.456522
N4	C10	1.350150
N4	C5	1.426821
C5	C7	1.342480
C5	C8	1.479979
C6	C9	1.519284
C6	H21	1.089082
C6	H22	1.091673
C7	C12	1.498046
C7	C11	1.496973
C8	C14	1.396025
C8	C13	1.395128
C9	H23	1.098435
C9	H24	1.098605
C10	C15	1.517030
C11	H25	1.092900
C11	H27	1.091731
C11	H26	1.086975
C12	H30	1.092096
C12	H28	1.087111
C12	H29	1.092326
C13	C17	1.387160
C13	H31	1.082600
C14	H32	1.083496
C14	C18	1.386740
C15	H34	1.084056
C15	H33	1.089872
C16	C20	1.509726
C16	H35	1.098024
C16	H36	1.097870
C17	H37	1.082255
C17	C19	1.388197
C18	H38	1.082254
C18	C19	1.389029
C19	H39	1.082115
C20	H40	1.090552
C20	H41	1.090589
C20	H42	1.089817

Solvation input


CPCM Dielectric	-0.03691000Eh
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	-1288.44174267	Eh
Nuclear Repulsion	1734.69675061	Eh
Electronic Energy	-3023.13849328	Eh
One Electron Energy	-5207.39558099	Eh
Two Electron Energy	2184.25708771	Eh
Potential Energy	-2572.42270918	Eh
Kinetic Energy	1283.98096651	Eh
Virial Ratio	2.00347418
Dispersion correction	-0.022096768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.61700	10.10238	1.48538
y	-23.05650	21.44008	-1.61642
z	-9.05262	7.12756	-1.92507
μ [Debye]			7.42147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44174267	Eh
Final Single Point Energy	-1288.46383944
CPCM Dielectric	-0.03691	Eh
Nuclear Repulsion	1734.69675061	Eh
Dispersion correction	-0.022096768	Eh

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