pethoxamid_CONF88_gas

Title:	pethoxamid_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367112
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_CONF88_gas
Cl	1.232840	3.608118	0.804497
O	-2.845392	-1.304182	-0.047186
O	-1.644124	2.437476	1.409614
N	-0.663149	0.613112	0.514077
C	0.073800	-0.024985	-0.519196
C	-1.286928	-0.236883	1.520241
C	-0.298687	0.056417	-1.806716
C	1.253448	-0.781335	-0.038498
C	-2.716404	-0.634712	1.176574
C	-0.868226	1.958177	0.613154
C	-1.556690	0.731947	-2.259426
C	0.537808	-0.469521	-2.935889
C	1.465422	-2.106411	-0.415440
C	2.152741	-0.189305	0.848588
C	-0.012980	2.874442	-0.249494
C	-2.391222	-2.631975	-0.050365
C	2.560188	-2.814011	0.056777
C	3.248680	-0.894488	1.317991
C	3.457140	-2.209001	0.923883
C	-2.487035	-3.173712	-1.459065
H	-1.296983	0.286982	2.476254
H	-0.651571	-1.114434	1.649767
H	-3.113917	-1.236688	2.008254
H	-3.331101	0.263966	1.109074
H	-2.265392	0.926328	-1.460568
H	-1.333078	1.676944	-2.763751
H	-2.064425	0.106342	-2.996483
H	1.545038	-0.751724	-2.640693
H	0.065302	-1.338816	-3.401257
H	0.618173	0.287374	-3.720088
H	0.756838	-2.591163	-1.076053
H	2.000567	0.835448	1.164457
H	0.506780	2.387858	-1.067288
H	-0.633723	3.680026	-0.634685
H	-2.995225	-3.245067	0.635162
H	-1.351556	-2.708594	0.295600
H	2.705785	-3.842836	-0.245541
H	3.942580	-0.414850	1.995695
H	4.310601	-2.759993	1.296311
H	-2.164297	-4.214417	-1.486660
H	-1.850512	-2.604358	-2.138084
H	-3.509440	-3.126948	-1.833194

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	1.789202
O2	C9	1.400863
O2	C16	1.403323
O3	C10	1.210824
N4	C10	1.364211
N4	C6	1.457380
N4	C5	1.420533
C5	C7	1.342788
C5	C8	1.481454
C6	C9	1.523081
C6	H21	1.090182
C6	H22	1.091124
C7	C12	1.500455
C7	C11	1.497951
C8	C13	1.393860
C8	C14	1.395044
C9	H24	1.090885
C9	H23	1.100947
C10	C15	1.521561
C11	H26	1.094242
C11	H25	1.085457
C11	H27	1.091984
C12	H30	1.092848
C12	H29	1.093391
C12	H28	1.086872
C13	H31	1.083275
C13	C17	1.386434
C14	H32	1.083074
C14	C18	1.385173
C15	H34	1.087502
C15	H33	1.084298
C16	C20	1.512314
C16	H36	1.098393
C16	H35	1.100295
C17	C19	1.386518
C17	H37	1.082162
C18	C19	1.388064
C18	H38	1.082050
C19	H39	1.081985
C20	H42	1.089712
C20	H41	1.091051
C20	H40	1.089949

Total SCF energy

	Value	Units
Total Energy	-1288.42548931	Eh
Nuclear Repulsion	1811.27155555	Eh
Electronic Energy	-3099.69704486	Eh
One Electron Energy	-5360.39933913	Eh
Two Electron Energy	2260.70229427	Eh
Potential Energy	-2572.45154403	Eh
Kinetic Energy	1284.02605472	Eh
Virial Ratio	2.00342628
Dispersion correction	-0.026022843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.55630	10.95591	0.39961
y	-23.65981	22.12664	-1.53317
z	-13.43864	12.51902	-0.91962
μ [Debye]			4.65642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42548931	Eh
Final Single Point Energy	-1288.45151216
Nuclear Repulsion	1811.27155555	Eh
Dispersion correction	-0.026022843	Eh

Report data

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