pethoxamid_CONF355_water

Title:	pethoxamid_CONF355_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367010
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_CONF355_water
Cl	0.063118	3.905768	1.214058
O	-3.179372	-1.044147	0.462016
O	-1.597933	1.574303	1.809658
N	-0.461921	0.118150	0.506297
C	0.394681	-0.151058	-0.601539
C	-0.923927	-1.046507	1.254147
C	-0.009388	0.052069	-1.865731
C	1.718561	-0.689555	-0.208836
C	-2.010306	-1.825412	0.550083
C	-0.818107	1.361609	0.893888
C	-1.385419	0.512068	-2.230781
C	0.893151	-0.115824	-3.048958
C	2.460385	-0.058074	0.791401
C	2.224487	-1.858090	-0.777708
C	-0.188698	2.513464	0.125487
C	-4.298596	-1.745090	-0.048490
C	3.688292	-0.565279	1.188268
C	3.451334	-2.368643	-0.377408
C	4.188668	-1.722415	0.604984
C	-4.198919	-2.096997	-1.520293
H	-1.251301	-0.735448	2.244240
H	-0.073453	-1.715988	1.397937
H	-1.655243	-2.141184	-0.438555
H	-2.197627	-2.740547	1.128192
H	-2.100076	0.478227	-1.413373
H	-1.355178	1.535665	-2.613606
H	-1.773940	-0.105382	-3.043873
H	0.608078	-0.996996	-3.628438
H	0.782365	0.741104	-3.716984
H	1.945478	-0.207768	-2.792196
H	2.081995	0.841249	1.262941
H	1.645172	-2.383422	-1.526599
H	0.772186	2.267690	-0.315594
H	-0.859538	2.836225	-0.670855
H	-5.158852	-1.093416	0.113842
H	-4.469853	-2.656068	0.539619
H	4.255147	-0.056807	1.957224
H	3.824502	-3.280277	-0.825633
H	5.143548	-2.122126	0.920407
H	-4.056347	-1.207894	-2.136027
H	-5.127106	-2.574316	-1.837182
H	-3.388626	-2.794946	-1.732767

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	1.785191
O2	C16	1.415839
O2	C9	1.408846
O3	C10	1.221475
N4	C6	1.459162
N4	C10	1.350291
N4	C5	1.426023
C5	C7	1.342652
C5	C8	1.482178
C6	H21	1.088217
C6	C9	1.510834
C6	H22	1.091873
C7	C12	1.497595
C7	C11	1.496102
C8	C14	1.394651
C8	C13	1.396261
C9	H24	1.098531
C9	H23	1.096899
C10	C15	1.520975
C11	H26	1.093261
C11	H25	1.086294
C11	H27	1.092388
C12	H30	1.087094
C12	H29	1.092180
C12	H28	1.092487
C13	H31	1.083656
C13	C17	1.386548
C14	C18	1.387825
C14	H32	1.082782
C15	H33	1.085475
C15	H34	1.090120
C16	H35	1.091362
C16	H36	1.097762
C16	C20	1.516568
C17	C19	1.389086
C17	H37	1.082202
C18	H38	1.082237
C18	C19	1.387936
C19	H39	1.082154
C20	H40	1.090853
C20	H41	1.090772
C20	H42	1.090345

Solvation input


CPCM Dielectric	-0.04297185Eh
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	-1288.44183669	Eh
Nuclear Repulsion	1766.52284146	Eh
Electronic Energy	-3054.96467815	Eh
One Electron Energy	-5271.54975184	Eh
Two Electron Energy	2216.58507368	Eh
Potential Energy	-2572.42323729	Eh
Kinetic Energy	1283.98140060	Eh
Virial Ratio	2.00347391
Dispersion correction	-0.023480865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.78120	10.78585	1.00466
y	-23.04986	20.47780	-2.57206
z	-18.04701	15.32285	-2.72417
μ [Debye]			9.85940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44183669	Eh
Final Single Point Energy	-1288.46531756
CPCM Dielectric	-0.04297185	Eh
Nuclear Repulsion	1766.52284146	Eh
Dispersion correction	-0.023480865	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License