zoxamide_CONF9_gas

Title:	zoxamide_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396438
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16Cl3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
zoxamide_CONF9_gas
Cl	-5.644947	0.680284	-0.827936
Cl	3.677733	-2.040927	2.051775
Cl	4.138146	1.635200	-1.897464
O	-2.626571	-0.423768	-2.021541
O	-0.912060	1.450231	-0.277818
N	-1.218806	-0.678185	0.382199
C	-2.669709	-0.558540	0.358405
C	-3.154599	0.249485	1.573059
C	-3.262708	-1.968652	0.364948
C	-3.037610	0.075257	-1.010919
C	-2.768250	-0.349327	2.918073
C	-0.442530	0.372756	0.039075
C	-3.967215	1.268186	-1.071411
C	1.030997	0.142940	0.063838
C	1.821848	0.893189	-0.794448
C	1.628959	-0.757390	0.931888
C	3.835085	-0.192208	0.064213
C	3.006558	-0.911037	0.925081
C	3.189522	0.705924	-0.791800
C	5.323415	-0.336579	0.034472
H	-2.754096	1.262634	1.516415
H	-4.241613	0.339405	1.521358
H	-2.950529	-2.525763	-0.518003
H	-2.952961	-2.523513	1.251029
H	-4.350701	-1.920966	0.364973
H	-0.818284	-1.601363	0.374647
H	-3.083154	0.313343	3.723524
H	-1.689584	-0.477262	3.009337
H	-3.240418	-1.314928	3.099166
H	-3.911268	1.719900	-2.058547
H	-3.755437	2.013405	-0.310472
H	1.366237	1.611168	-1.461514
H	1.041962	-1.318361	1.646792
H	5.806384	0.615364	0.256692
H	5.678173	-1.068972	0.752242
H	5.661754	-0.642420	-0.955785

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	C13	1.794350
Cl2	C18	1.731059
Cl3	C19	1.727986
O4	C10	1.199723
O5	C12	1.217305
N6	H26	1.006346
N6	C12	1.350857
N6	C7	1.456022
C7	C10	1.553093
C7	C9	1.529741
C7	C8	1.537338
C8	H21	1.090909
C8	H22	1.091951
C8	C11	1.522138
C9	H25	1.089038
C9	H23	1.089693
C9	H24	1.090391
C10	C13	1.513573
C11	H28	1.090054
C11	H29	1.090010
C11	H27	1.089517
C12	C14	1.491546
C13	H30	1.087020
C13	H31	1.085923
C14	C15	1.387434
C14	C16	1.386241
C15	C19	1.380437
C15	H32	1.080765
C16	C18	1.386158
C16	H33	1.081823
C17	C19	1.398625
C17	C18	1.394369
C17	C20	1.495611
C20	H36	1.090239
C20	H35	1.085102
C20	H34	1.090338

Total SCF energy

	Value	Units
Total Energy	-2129.06109784	Eh
Nuclear Repulsion	1950.16101718	Eh
Electronic Energy	-4079.22211502	Eh
One Electron Energy	-6802.47371612	Eh
Two Electron Energy	2723.25160110	Eh
Potential Energy	-4252.90085400	Eh
Kinetic Energy	2123.83975617	Eh
Virial Ratio	2.00245844
Dispersion correction	-0.019838221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.13782	16.49115	0.35333
y	-5.36034	4.75351	-0.60683
z	12.31972	-11.28166	1.03806
μ [Debye]			3.18554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.06109784	Eh
Final Single Point Energy	-2129.08093606
Nuclear Repulsion	1950.16101718	Eh
Dispersion correction	-0.019838221	Eh

Report data

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