pethoxamid_CONF110_gas

Title:	pethoxamid_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367166
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_CONF110_gas
Cl	0.868014	3.488465	1.189191
O	-2.159991	-2.007978	-0.287994
O	-1.826999	1.826635	1.598191
N	-0.547059	0.319611	0.507014
C	0.292961	-0.047549	-0.577418
C	-1.025007	-0.746605	1.378047
C	-0.074680	0.143079	-1.852930
C	1.565949	-0.684154	-0.168311
C	-2.341987	-1.353187	0.938572
C	-0.976114	1.587807	0.769842
C	-1.425858	0.650914	-2.252499
C	0.847816	-0.094314	-3.011468
C	2.395242	-0.069914	0.769091
C	1.929436	-1.932935	-0.668115
C	-0.288812	2.738493	0.048564
C	-3.275796	-2.731552	-0.738400
C	3.576492	-0.675209	1.166432
C	3.110457	-2.539648	-0.269091
C	3.939498	-1.910270	0.647259
C	-4.421058	-1.867400	-1.241846
H	-1.140095	-0.354864	2.387926
H	-0.258934	-1.522556	1.412271
H	-2.667176	-2.062435	1.715908
H	-3.105875	-0.568553	0.883720
H	-1.817278	0.040855	-3.069713
H	-2.157823	0.628778	-1.449748
H	-1.369267	1.673629	-2.636972
H	0.823583	0.763343	-3.688581
H	1.881176	-0.257235	-2.716689
H	0.523527	-0.957614	-3.597926
H	2.119726	0.892783	1.181926
H	1.266459	-2.437756	-1.359452
H	0.271184	2.460735	-0.837041
H	-1.033296	3.489337	-0.204697
H	-3.641519	-3.405672	0.050017
H	-2.914233	-3.364926	-1.551206
H	4.215892	-0.180684	1.885752
H	3.375958	-3.511377	-0.664510
H	4.860179	-2.383394	0.962467
H	-5.212769	-2.500298	-1.644431
H	-4.089032	-1.201032	-2.038363
H	-4.864230	-1.257945	-0.453892

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	1.789339
O2	C9	1.402262
O2	C16	1.404082
O3	C10	1.211283
N4	C6	1.457378
N4	C10	1.364364
N4	C5	1.420012
C5	C7	1.341055
C5	C8	1.480923
C6	H21	1.089294
C6	C9	1.515096
C6	H22	1.090935
C7	C12	1.499855
C7	C11	1.497743
C8	C14	1.393334
C8	C13	1.394181
C9	H23	1.101377
C9	H24	1.096442
C10	C15	1.522072
C11	H27	1.094060
C11	H26	1.086587
C11	H25	1.092346
C12	H29	1.086863
C12	H28	1.092998
C12	H30	1.092878
C13	H31	1.083110
C13	C17	1.385501
C14	C18	1.386410
C14	H32	1.082742
C15	H33	1.083993
C15	H34	1.087274
C16	H36	1.092037
C16	C20	1.520474
C16	H35	1.099906
C17	C19	1.388052
C17	H37	1.082039
C18	H38	1.082176
C18	C19	1.386767
C19	H39	1.082061
C20	H42	1.090279
C20	H41	1.090288
C20	H40	1.090615

Total SCF energy

	Value	Units
Total Energy	-1288.42495853	Eh
Nuclear Repulsion	1786.42936944	Eh
Electronic Energy	-3074.85432797	Eh
One Electron Energy	-5311.06019848	Eh
Two Electron Energy	2236.20587051	Eh
Potential Energy	-2572.45055666	Eh
Kinetic Energy	1284.02559813	Eh
Virial Ratio	2.00342622
Dispersion correction	-0.024113745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.60069	14.54808	-0.05261
y	-19.35774	18.16072	-1.19702
z	-15.65207	14.43932	-1.21275
μ [Debye]			4.33330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42495853	Eh
Final Single Point Energy	-1288.44907227
Nuclear Repulsion	1786.42936944	Eh
Dispersion correction	-0.024113745	Eh

Report data

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