pethoxamid_CONF326_gas

Title:	pethoxamid_CONF326_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367145
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_CONF326_gas
Cl	-0.055591	3.957385	-0.199334
O	-1.920437	-1.735797	0.927726
O	-2.405606	1.810142	0.393593
N	-0.856378	0.468584	-0.584001
C	0.500958	0.237294	-0.949860
C	-1.859954	-0.462446	-1.075140
C	1.033170	0.900017	-1.991207
C	1.218704	-0.768054	-0.130316
C	-1.774905	-1.844208	-0.454112
C	-1.250236	1.544511	0.158766
C	0.226233	1.782097	-2.893658
C	2.488331	0.853411	-2.351220
C	2.032947	-1.736435	-0.720585
C	1.049694	-0.811823	1.254065
C	-0.146599	2.432043	0.723828
C	-1.711409	-2.943268	1.611050
C	2.687614	-2.687597	0.045186
C	1.714111	-1.753330	2.022838
C	2.537701	-2.694921	1.423748
C	-1.847530	-2.695748	3.096106
H	-1.753023	-0.564141	-2.159188
H	-2.838975	-0.029126	-0.878980
H	-2.572678	-2.460644	-0.898159
H	-0.824397	-2.329480	-0.717114
H	0.375520	1.469078	-3.930249
H	-0.840091	1.769700	-2.686486
H	0.564004	2.816950	-2.828321
H	3.117694	0.434266	-1.570532
H	2.654916	0.279581	-3.266358
H	2.838979	1.866969	-2.556878
H	2.132339	-1.763644	-1.797872
H	0.383621	-0.115556	1.744531
H	-0.423811	2.690726	1.743779
H	0.845851	1.991770	0.719184
H	-0.712566	-3.344842	1.385424
H	-2.439958	-3.702785	1.289408
H	3.305856	-3.431980	-0.439079
H	1.577197	-1.758500	3.096405
H	3.048370	-3.434968	2.025459
H	-1.108157	-1.973966	3.443081
H	-1.696834	-3.623539	3.647695
H	-2.836822	-2.311742	3.343212

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	1.785267
O2	C16	1.403072
O2	C9	1.393703
O3	C10	1.208546
N4	C6	1.454372
N4	C10	1.365447
N4	C5	1.424679
C5	C7	1.344193
C5	C8	1.482409
C6	H21	1.094046
C6	H22	1.088452
C6	C9	1.517292
C7	C11	1.497875
C7	C12	1.499758
C8	C14	1.395346
C8	C13	1.396127
C9	H24	1.099147
C9	H23	1.101641
C10	C15	1.524803
C11	H27	1.090541
C11	H25	1.093064
C11	H26	1.086334
C12	H28	1.086855
C12	H29	1.092936
C12	H30	1.092039
C13	H31	1.082204
C13	C17	1.385534
C14	H32	1.081202
C14	C18	1.385243
C15	H33	1.088147
C15	H34	1.085734
C16	C20	1.511683
C16	H35	1.099935
C16	H36	1.100501
C17	H37	1.082054
C17	C19	1.386709
C18	C19	1.387012
C18	H38	1.082275
C19	H39	1.081900
C20	H41	1.089842
C20	H42	1.089597
C20	H40	1.089969

Total SCF energy

	Value	Units
Total Energy	-1288.42326397	Eh
Nuclear Repulsion	1813.25026462	Eh
Electronic Energy	-3101.67352858	Eh
One Electron Energy	-5364.59191061	Eh
Two Electron Energy	2262.91838203	Eh
Potential Energy	-2572.46049833	Eh
Kinetic Energy	1284.03723436	Eh
Virial Ratio	2.00341581
Dispersion correction	-0.025448168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.46647	-1.15048	1.31599
y	-21.91301	20.33444	-1.57857
z	-1.04647	0.53496	-0.51151
μ [Debye]			5.38318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42326397	Eh
Final Single Point Energy	-1288.44871213
Nuclear Repulsion	1813.25026462	Eh
Dispersion correction	-0.025448168	Eh

Report data

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