zoxamide_CONF18_gas

Title:	zoxamide_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396454
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_CONF18_gas
Cl	-5.662855	0.212876	-1.016466
Cl	3.611173	-2.778374	0.770060
Cl	4.221591	2.452102	-0.484401
O	-2.656917	-1.320176	-1.585681
O	-0.898445	1.174163	-0.919514
N	-1.217104	-0.424260	0.625442
C	-2.666637	-0.319835	0.579085
C	-3.143893	0.964768	1.278516
C	-3.250060	-1.563209	1.254014
C	-3.052829	-0.403393	-0.922185
C	-2.728184	1.073284	2.739302
C	-0.435404	0.346788	-0.155344
C	-3.990383	0.623278	-1.521058
C	1.037507	0.135346	-0.029716
C	1.873593	1.210900	-0.284155
C	1.590314	-1.095946	0.293924
C	3.841735	-0.161775	0.148467
C	2.965013	-1.223980	0.375235
C	3.244942	1.057175	-0.180345
C	5.320676	-0.361054	0.248927
H	-2.754701	1.831647	0.742865
H	-4.232712	1.017007	1.212075
H	-2.926962	-1.637633	2.293510
H	-4.338445	-1.522639	1.249024
H	-2.940363	-2.467655	0.732359
H	-0.802532	-1.033695	1.309322
H	-3.049285	2.031276	3.146874
H	-1.645581	1.022722	2.859129
H	-3.175212	0.298417	3.362225
H	-3.943948	0.563857	-2.605357
H	-3.777958	1.637524	-1.196760
H	1.451831	2.166417	-0.562247
H	0.971846	-1.971585	0.439665
H	5.654292	-1.125253	-0.453485
H	5.871094	0.550182	0.039287
H	5.598475	-0.701764	1.246675

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	1.794493
Cl2	C18	1.729032
Cl3	C19	1.729773
O4	C10	1.198943
O5	C12	1.217749
N6	H26	1.005471
N6	C12	1.347292
N6	C7	1.454029
C7	C10	1.552397
C7	C9	1.530324
C7	C8	1.538565
C8	C11	1.522657
C8	H21	1.090812
C8	H22	1.092094
C9	H25	1.089063
C9	H24	1.089152
C9	H23	1.091093
C10	C13	1.513839
C11	H28	1.090387
C11	H27	1.089481
C11	H29	1.090085
C12	C14	1.493304
C13	H30	1.086918
C13	H31	1.085812
C14	C15	1.385855
C14	C16	1.387955
C15	C19	1.383837
C15	H32	1.080847
C16	H33	1.081890
C16	C18	1.383041
C17	C19	1.396466
C17	C20	1.495684
C17	C18	1.395831
C20	H34	1.090267
C20	H36	1.090301
C20	H35	1.085016

Total SCF energy

	Value	Units
Total Energy	-2129.06038597	Eh
Nuclear Repulsion	1948.23461643	Eh
Electronic Energy	-4077.29500240	Eh
One Electron Energy	-6798.60987078	Eh
Two Electron Energy	2721.31486838	Eh
Potential Energy	-4252.89753538	Eh
Kinetic Energy	2123.83714941	Eh
Virial Ratio	2.00245934
Dispersion correction	-0.019736827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.01724	16.35155	0.33431
y	1.03563	-1.03594	-0.00031
z	13.82212	-12.43951	1.38260
μ [Debye]			3.61557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.06038597	Eh
Final Single Point Energy	-2129.0801228
Nuclear Repulsion	1948.23461643	Eh
Dispersion correction	-0.019736827	Eh

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