pethoxamid_CONF3_gas

Title:	pethoxamid_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367146
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_CONF3_gas
Cl	0.829676	3.141898	0.265614
O	-2.237961	-2.113119	0.319136
O	-2.079061	1.258524	1.356265
N	-0.847957	0.496671	-0.390890
C	0.430371	0.248370	-0.976320
C	-2.027565	-0.061883	-1.042470
C	0.691960	0.676192	-2.223470
C	1.406126	-0.493840	-0.145620
C	-2.143371	-1.578395	-0.966355
C	-1.014702	1.176048	0.781432
C	-0.190990	1.643825	-2.949628
C	1.886096	0.241437	-3.020424
C	2.735354	-0.067295	-0.095197
C	1.025786	-1.567342	0.661683
C	0.191277	1.890699	1.371034
C	-3.453431	-1.870682	0.993044
C	3.667331	-0.723013	0.692072
C	1.960149	-2.222300	1.449047
C	3.284287	-1.809978	1.463694
C	-3.446336	-2.654807	2.285487
H	-2.011490	0.200392	-2.101337
H	-2.906303	0.420670	-0.619392
H	-3.009400	-1.869299	-1.581697
H	-1.262457	-2.033969	-1.427705
H	-0.757745	1.160273	-3.750501
H	-0.886476	2.162068	-2.293754
H	0.430652	2.402087	-3.430918
H	2.394604	-0.624330	-2.604215
H	1.572645	-0.009911	-4.036777
H	2.615367	1.049771	-3.117127
H	3.032086	0.811095	-0.653056
H	-0.005578	-1.890646	0.692832
H	-0.139300	2.391314	2.276482
H	1.005785	1.211802	1.613582
H	-4.300302	-2.185390	0.365550
H	-3.582244	-0.805472	1.208133
H	4.690459	-0.371369	0.715976
H	1.646135	-3.058826	2.059451
H	4.008646	-2.321450	2.083770
H	-2.622417	-2.341097	2.926158
H	-3.351532	-3.724822	2.101622
H	-4.374608	-2.485674	2.830571

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	1.787458
O2	C16	1.410778
O2	C9	1.395480
O3	C10	1.212475
N4	C10	1.365172
N4	C6	1.458771
N4	C5	1.427762
C5	C7	1.344189
C5	C8	1.480890
C6	H22	1.088133
C6	H21	1.090984
C6	C9	1.522831
C7	C12	1.500036
C7	C11	1.497738
C8	C14	1.395995
C8	C13	1.396900
C9	H24	1.093801
C9	H23	1.101489
C10	C15	1.520770
C11	H26	1.087404
C11	H25	1.093815
C11	H27	1.092264
C12	H29	1.092886
C12	H30	1.092974
C12	H28	1.086905
C13	C17	1.385041
C13	H31	1.082047
C14	H32	1.081299
C14	C18	1.386343
C15	H34	1.087729
C15	H33	1.086155
C16	H36	1.094316
C16	C20	1.511725
C16	H35	1.099991
C17	H37	1.082135
C17	C19	1.386945
C18	C19	1.386927
C18	H38	1.082115
C19	H39	1.082032
C20	H41	1.089829
C20	H42	1.089684
C20	H40	1.089824

Total SCF energy

	Value	Units
Total Energy	-1288.42542727	Eh
Nuclear Repulsion	1816.22645943	Eh
Electronic Energy	-3104.65188671	Eh
One Electron Energy	-5370.75089505	Eh
Two Electron Energy	2266.09900834	Eh
Potential Energy	-2572.45149156	Eh
Kinetic Energy	1284.02606429	Eh
Virial Ratio	2.00342623
Dispersion correction	-0.024513943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.55672	8.97239	0.41567
y	-15.82883	15.30226	-0.52657
z	-6.87293	6.03224	-0.84070
μ [Debye]			2.73385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42542727	Eh
Final Single Point Energy	-1288.44994121
Nuclear Repulsion	1816.22645943	Eh
Dispersion correction	-0.024513943	Eh

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