pethoxamid_CONF27_gas

Title:	pethoxamid_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367148
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_CONF27_gas
Cl	1.308963	3.178139	-0.202639
O	-2.320068	-1.924730	0.445779
O	-1.651762	2.018505	1.425664
N	-0.778749	0.658776	-0.149949
C	0.346307	0.186062	-0.893251
C	-2.129462	0.251196	-0.532014
C	0.442443	0.454183	-2.204544
C	1.354493	-0.592577	-0.138859
C	-2.865896	-0.631690	0.458839
C	-0.681697	1.608531	0.823518
C	-0.478186	1.407183	-2.904007
C	1.461115	-0.175556	-3.106608
C	0.976115	-1.597970	0.749900
C	2.711363	-0.288176	-0.262024
C	0.690374	2.176360	1.144628
C	-2.808628	-2.774034	1.454567
C	1.931282	-2.296891	1.470564
C	3.665844	-0.988773	0.458525
C	3.278820	-1.998159	1.327375
C	-4.245818	-3.222352	1.245373
H	-2.058907	-0.276964	-1.481570
H	-2.739601	1.141550	-0.699156
H	-2.836991	-0.195652	1.463368
H	-3.919749	-0.643179	0.146393
H	0.099623	2.037919	-3.582799
H	-1.211002	0.880728	-3.521501
H	-1.013473	2.065710	-2.224256
H	2.219595	0.550992	-3.408955
H	1.967747	-1.028107	-2.661706
H	0.976937	-0.514591	-4.025736
H	-0.071674	-1.839494	0.857921
H	3.015335	0.526938	-0.906443
H	0.582063	2.825260	2.009084
H	1.431307	1.409268	1.357888
H	-2.709413	-2.297255	2.440391
H	-2.152135	-3.646802	1.454111
H	1.620620	-3.082016	2.147720
H	4.712157	-0.733963	0.351693
H	4.021621	-2.543276	1.894911
H	-4.519627	-3.953158	2.007066
H	-4.370964	-3.692155	0.269667
H	-4.955637	-2.398154	1.320294

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	1.789229
O2	C9	1.403585
O2	C16	1.406293
O3	C10	1.213130
N4	C6	1.461684
N4	C10	1.363485
N4	C5	1.428883
C5	C7	1.341872
C5	C8	1.480481
C6	C9	1.517766
C6	H22	1.092216
C6	H21	1.088847
C7	C12	1.499328
C7	C11	1.498337
C8	C14	1.396039
C8	C13	1.394230
C9	H23	1.095465
C9	H24	1.099255
C10	C15	1.519250
C11	H25	1.091993
C11	H26	1.093377
C11	H27	1.087314
C12	H28	1.092967
C12	H29	1.086948
C12	H30	1.092781
C13	C17	1.385710
C13	H31	1.080678
C14	H32	1.082629
C14	C18	1.386023
C15	H33	1.086318
C15	H34	1.087608
C16	H35	1.099550
C16	H36	1.092111
C16	C20	1.519956
C17	C19	1.387661
C17	H37	1.082346
C18	H38	1.082179
C18	C19	1.386920
C19	H39	1.082129
C20	H42	1.090302
C20	H41	1.090128
C20	H40	1.090516

Total SCF energy

	Value	Units
Total Energy	-1288.42461738	Eh
Nuclear Repulsion	1794.30952541	Eh
Electronic Energy	-3082.73414280	Eh
One Electron Energy	-5326.96101138	Eh
Two Electron Energy	2244.22686858	Eh
Potential Energy	-2572.44614226	Eh
Kinetic Energy	1284.02152488	Eh
Virial Ratio	2.00342914
Dispersion correction	-0.023749666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.24188	13.36648	0.12460
y	-19.10594	18.06740	-1.03854
z	-4.51813	4.14956	-0.36857
μ [Debye]			2.81892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42461738	Eh
Final Single Point Energy	-1288.44836705
Nuclear Repulsion	1794.30952541	Eh
Dispersion correction	-0.023749666	Eh

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