zoxamide_CONF11_gas

Title:	zoxamide_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396460
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_CONF11_gas
Cl	-5.502763	0.305213	-1.292170
Cl	3.751996	-1.715626	2.346479
Cl	4.228920	1.531215	-1.961085
O	-2.842964	1.929174	0.036418
O	-0.828414	-0.019292	-1.500396
N	-1.136211	-0.294167	0.710478
C	-2.591064	-0.368591	0.613644
C	-3.127160	-0.116500	2.033651
C	-2.995538	-1.753811	0.114330
C	-3.039910	0.796404	-0.307146
C	-4.639245	-0.153398	2.186954
C	-0.361455	-0.137876	-0.381801
C	-3.749702	0.503883	-1.615437
C	1.112317	-0.119190	-0.147278
C	1.907556	0.591977	-1.034346
C	1.707439	-0.820687	0.890257
C	3.916158	-0.064453	0.192588
C	3.084579	-0.791131	1.043881
C	3.275237	0.617227	-0.847119
C	5.402831	-0.000734	0.343038
H	-2.685088	-0.875014	2.688905
H	-2.755925	0.853644	2.372810
H	-4.068769	-1.828543	-0.054797
H	-2.490565	-2.013668	-0.814663
H	-2.721285	-2.502535	0.858211
H	-0.734221	-0.139212	1.620549
H	-5.063518	-1.110360	1.885553
H	-5.129217	0.626425	1.606280
H	-4.904304	0.004272	3.231950
H	-3.397757	-0.399689	-2.100767
H	-3.627855	1.352559	-2.283597
H	1.456728	1.122839	-1.861010
H	1.118273	-1.428514	1.563681
H	5.898270	-0.388851	-0.547179
H	5.732893	1.030846	0.467080
H	5.752714	-0.570575	1.197478

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	1.793654
Cl2	C18	1.731155
Cl3	C19	1.727948
O4	C10	1.199997
O5	C12	1.217936
N6	C12	1.348239
N6	H26	1.006894
N6	C7	1.459970
C7	C8	1.538626
C7	C9	1.527006
C7	C10	1.551300
C8	H22	1.092714
C8	C11	1.520284
C8	H21	1.095504
C9	H24	1.088830
C9	H23	1.089043
C9	H25	1.090487
C10	C13	1.516904
C11	H27	1.089324
C11	H29	1.089556
C11	H28	1.088751
C12	C14	1.492432
C13	H31	1.086985
C13	H30	1.084367
C14	C15	1.387463
C14	C16	1.386632
C15	C19	1.380668
C15	H32	1.080941
C16	C18	1.385997
C16	H33	1.081698
C17	C19	1.398734
C17	C20	1.495624
C17	C18	1.394376
C20	H35	1.090176
C20	H36	1.084991
C20	H34	1.090221

Total SCF energy

	Value	Units
Total Energy	-2129.06119663	Eh
Nuclear Repulsion	1941.52972831	Eh
Electronic Energy	-4070.59092494	Eh
One Electron Energy	-6785.16887586	Eh
Two Electron Energy	2714.57795092	Eh
Potential Energy	-4252.89306284	Eh
Kinetic Energy	2123.83186621	Eh
Virial Ratio	2.00246221
Dispersion correction	-0.019859398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.72943	20.29600	0.56657
y	-6.09892	5.20306	-0.89586
z	10.37797	-9.42382	0.95416
μ [Debye]			3.62504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.06119663	Eh
Final Single Point Energy	-2129.08105603
Nuclear Repulsion	1941.52972831	Eh
Dispersion correction	-0.019859398	Eh

Report data

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