pethoxamid_CONF89_gas

Title:	pethoxamid_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367111
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_CONF89_gas
Cl	1.406355	2.806411	-2.265792
O	-2.832953	-1.190562	0.439230
O	-1.483321	1.477531	-2.515329
N	-0.600154	0.299799	-0.803224
C	0.027362	0.238500	0.469765
C	-1.158823	-0.935548	-1.337564
C	-0.453900	0.913419	1.526105
C	1.219319	-0.640135	0.510176
C	-2.612696	-1.163631	-0.944607
C	-0.777462	1.439505	-1.532205
C	-1.728600	1.699502	1.491012
C	0.265688	1.000452	2.839700
C	1.365769	-1.616581	1.494271
C	2.196743	-0.541631	-0.480216
C	0.024965	2.670002	-1.135447
C	-2.395666	-2.358871	1.083983
C	2.467975	-2.457424	1.504803
C	3.300527	-1.378389	-0.467673
C	3.440926	-2.339036	0.524230
C	-2.618628	-2.205845	2.571293
H	-0.524784	-1.757504	-1.000819
H	-1.094952	-0.916744	-2.425636
H	-3.223809	-0.353549	-1.345069
H	-2.954764	-2.094348	-1.423099
H	-2.317358	1.484255	2.385122
H	-1.525987	2.774627	1.510111
H	-2.357741	1.483485	0.633203
H	-0.265219	0.440274	3.614220
H	1.289336	0.637305	2.802228
H	0.290199	2.038854	3.179415
H	0.599111	-1.728476	2.251144
H	2.098044	0.202705	-1.260448
H	-0.595047	3.553470	-1.266632
H	0.435040	2.652302	-0.132056
H	-1.331264	-2.553278	0.896348
H	-2.945239	-3.233655	0.705501
H	2.560593	-3.212069	2.274815
H	4.054782	-1.279876	-1.237168
H	4.301076	-2.995284	0.529060
H	-3.669442	-2.027874	2.798352
H	-2.039439	-1.370703	2.967793
H	-2.308547	-3.110449	3.094340

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	1.790119
O2	C16	1.404234
O2	C9	1.401515
O3	C10	1.210874
N4	C6	1.457296
N4	C10	1.364471
N4	C5	1.420576
C5	C7	1.342752
C5	C8	1.481349
C6	H21	1.091336
C6	H22	1.090107
C6	C9	1.523215
C7	C12	1.500304
C7	C11	1.498005
C8	C14	1.394968
C8	C13	1.394036
C9	H24	1.100999
C9	H23	1.090900
C10	C15	1.521653
C11	H26	1.094217
C11	H25	1.091971
C11	H27	1.085504
C12	H30	1.092834
C12	H28	1.093409
C12	H29	1.086800
C13	C17	1.386357
C13	H31	1.083117
C14	H32	1.082839
C14	C18	1.385157
C15	H34	1.084098
C15	H33	1.087263
C16	C20	1.511694
C16	H35	1.098159
C16	H36	1.100239
C17	H37	1.082121
C17	C19	1.386424
C18	H38	1.082002
C18	C19	1.387958
C19	H39	1.081916
C20	H42	1.089971
C20	H40	1.089697
C20	H41	1.090933

Total SCF energy

	Value	Units
Total Energy	-1288.42557044	Eh
Nuclear Repulsion	1813.48737640	Eh
Electronic Energy	-3101.91294685	Eh
One Electron Energy	-5364.83937379	Eh
Two Electron Energy	2262.92642694	Eh
Potential Energy	-2572.45381664	Eh
Kinetic Energy	1284.02824620	Eh
Virial Ratio	2.00342463
Dispersion correction	-0.026074923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.21666	12.48894	0.27228
y	-14.72768	13.82420	-0.90347
z	21.84395	-20.30852	1.53543
μ [Debye]			4.58084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42557044	Eh
Final Single Point Energy	-1288.45164537
Nuclear Repulsion	1813.4873764	Eh
Dispersion correction	-0.026074923	Eh

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