pethoxamid_CONF113_gas

Title:	pethoxamid_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367164
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_CONF113_gas
Cl	1.168212	3.504417	1.261896
O	-2.253779	-1.795637	-0.079750
O	-1.638658	2.082797	1.792711
N	-0.531577	0.474495	0.654441
C	0.179043	0.040786	-0.496202
C	-1.048010	-0.553664	1.547968
C	-0.288493	0.256097	-1.734292
C	1.425645	-0.698305	-0.194633
C	-2.396645	-1.101926	1.128002
C	-0.848199	1.772746	0.929246
C	-1.622727	0.877071	-2.014832
C	0.490074	-0.076066	-2.972162
C	2.386328	-0.148401	0.653223
C	1.635008	-1.977015	-0.705900
C	-0.097721	2.860229	0.173814
C	-3.465449	-2.237335	-0.628083
C	3.545733	-0.847074	0.948629
C	2.794999	-2.676512	-0.409849
C	3.755581	-2.111331	0.415395
C	-3.183625	-2.946619	-1.933959
H	-1.132243	-0.139005	2.551189
H	-0.319457	-1.365457	1.588301
H	-2.768129	-1.765093	1.924888
H	-3.120580	-0.279835	1.037511
H	-2.274865	0.939795	-1.147567
H	-1.512812	1.883757	-2.429308
H	-2.145408	0.292291	-2.775556
H	0.029221	-0.912247	-3.504922
H	0.477065	0.772016	-3.661489
H	1.527875	-0.333074	-2.776975
H	2.229601	0.835958	1.077181
H	0.869035	-2.430085	-1.322546
H	0.396286	2.535136	-0.734931
H	-0.784660	3.673397	-0.048035
H	-4.145470	-1.389343	-0.799710
H	-3.984253	-2.917280	0.064304
H	4.288084	-0.402412	1.598328
H	2.941720	-3.670004	-0.813028
H	4.660224	-2.656651	0.650156
H	-2.694675	-2.279581	-2.644862
H	-4.113208	-3.294517	-2.383738
H	-2.538629	-3.811734	-1.781542

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	1.789270
O2	C16	1.401396
O2	C9	1.400111
O3	C10	1.211003
N4	C6	1.456779
N4	C10	1.364266
N4	C5	1.420234
C5	C7	1.340826
C5	C8	1.480276
C6	H22	1.091524
C6	H21	1.088802
C6	C9	1.515183
C7	C12	1.499607
C7	C11	1.498163
C8	C14	1.392956
C8	C13	1.394334
C9	H23	1.101280
C9	H24	1.099138
C10	C15	1.522010
C11	H26	1.094207
C11	H25	1.086907
C11	H27	1.092641
C12	H30	1.086822
C12	H29	1.092970
C12	H28	1.093351
C13	H31	1.083174
C13	C17	1.385507
C14	C18	1.386550
C14	H32	1.082700
C15	H33	1.084226
C15	H34	1.087357
C16	H36	1.100401
C16	C20	1.512554
C16	H35	1.100443
C17	H37	1.082090
C17	C19	1.388064
C18	H38	1.082177
C18	C19	1.386786
C19	H39	1.082065
C20	H40	1.090594
C20	H42	1.089805
C20	H41	1.089706

Total SCF energy

	Value	Units
Total Energy	-1288.42698241	Eh
Nuclear Repulsion	1792.86182557	Eh
Electronic Energy	-3081.28880798	Eh
One Electron Energy	-5323.82884859	Eh
Two Electron Energy	2242.54004061	Eh
Potential Energy	-2572.45616184	Eh
Kinetic Energy	1284.02917942	Eh
Virial Ratio	2.00342500
Dispersion correction	-0.024553624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.65163	14.45999	-0.19164
y	-20.62069	19.45393	-1.16676
z	-17.07013	15.80175	-1.26838
μ [Debye]			4.40754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42698241	Eh
Final Single Point Energy	-1288.45153604
Nuclear Repulsion	1792.86182557	Eh
Dispersion correction	-0.024553624	Eh

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