pethoxamid_CONF158_water

Title:	pethoxamid_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367028
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_CONF158_water
Cl	0.429722	3.805493	1.641604
O	-1.696756	-2.050776	0.553862
O	-1.941494	2.309957	0.835780
N	-0.920129	0.782660	-0.472217
C	0.238489	0.351213	-1.190047
C	-2.153377	0.006583	-0.591711
C	0.523977	0.893793	-2.384806
C	1.028534	-0.707184	-0.520627
C	-2.482344	-0.882389	0.590264
C	-0.949097	1.934894	0.229159
C	-0.375268	1.879573	-3.063496
C	1.780069	0.604419	-3.146524
C	1.305922	-0.635324	0.847148
C	1.473746	-1.826101	-1.225134
C	0.312136	2.784301	0.185533
C	-1.797991	-2.811191	1.740194
C	2.036650	-1.629687	1.478358
C	2.200965	-2.825164	-0.593713
C	2.490816	-2.728437	0.759840
C	-1.047181	-4.110132	1.571849
H	-2.080257	-0.594421	-1.498493
H	-2.984861	0.695439	-0.745456
H	-2.334187	-0.336806	1.530138
H	-3.549117	-1.138760	0.537983
H	-0.528916	1.577360	-4.102019
H	-1.352671	1.986529	-2.598710
H	0.094172	2.865886	-3.099542
H	2.179494	1.536315	-3.552116
H	2.557648	0.138659	-2.545883
H	1.580672	-0.043860	-4.002713
H	0.953945	0.203693	1.434937
H	1.232271	-1.929586	-2.275157
H	1.228713	2.207221	0.118021
H	0.266984	3.445828	-0.680303
H	-2.851301	-3.016485	1.973513
H	-1.390760	-2.244640	2.588346
H	2.248652	-1.548002	2.536482
H	2.530423	-3.686568	-1.160051
H	3.054863	-3.508047	1.254838
H	0.005649	-3.937665	1.344855
H	-1.475991	-4.720816	0.776547
H	-1.098820	-4.684245	2.496764

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	1.782359
O2	C9	1.408404
O2	C16	1.412750
O3	C10	1.222094
N4	C5	1.429623
N4	C6	1.462011
N4	C10	1.349226
C5	C7	1.342887
C5	C8	1.480709
C6	H21	1.090324
C6	H22	1.090654
C6	C9	1.515109
C7	C12	1.497237
C7	C11	1.497005
C8	C14	1.395177
C8	C13	1.397468
C9	H24	1.098392
C9	H23	1.096802
C10	C15	1.521218
C11	H25	1.092461
C11	H27	1.092926
C11	H26	1.087558
C12	H30	1.092284
C12	H28	1.092005
C12	H29	1.087350
C13	C17	1.386055
C13	H31	1.083205
C14	C18	1.387684
C14	H32	1.082390
C15	H34	1.090563
C15	H33	1.085215
C16	C20	1.509736
C16	H36	1.098262
C16	H35	1.098201
C17	C19	1.389168
C17	H37	1.082240
C18	C19	1.387615
C18	H38	1.082265
C19	H39	1.082111
C20	H42	1.089835
C20	H40	1.090744
C20	H41	1.090559

Solvation input


CPCM Dielectric	-0.03837242Eh
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	-1288.44145937	Eh
Nuclear Repulsion	1790.79611665	Eh
Electronic Energy	-3079.23757602	Eh
One Electron Energy	-5320.55920575	Eh
Two Electron Energy	2241.32162972	Eh
Potential Energy	-2572.41576707	Eh
Kinetic Energy	1283.97430769	Eh
Virial Ratio	2.00347916
Dispersion correction	-0.024448154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.07935	3.00376	0.92441
y	-21.88574	20.45874	-1.42700
z	-11.27207	9.31967	-1.95240
μ [Debye]			6.58061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44145937	Eh
Final Single Point Energy	-1288.46590753
CPCM Dielectric	-0.03837242	Eh
Nuclear Repulsion	1790.79611665	Eh
Dispersion correction	-0.024448154	Eh

Report data

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