zoxamide_CONF17_gas

Title:	zoxamide_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396455
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_CONF17_gas
Cl	-5.630869	0.538773	-1.050666
Cl	3.512488	0.086862	2.914963
Cl	4.319744	-0.101378	-2.436733
O	-2.774871	1.873834	0.323590
O	-0.845455	0.336767	-1.573221
N	-1.230097	-0.459638	0.488652
C	-2.671898	-0.509976	0.306972
C	-3.338481	-0.620964	1.692810
C	-3.051570	-1.693349	-0.583011
C	-3.084145	0.872983	-0.259998
C	-3.021172	-1.886845	2.479665
C	-0.416145	-0.028744	-0.493446
C	-3.943028	0.946990	-1.504917
C	1.048480	-0.028220	-0.195993
C	1.925970	-0.050967	-1.269010
C	1.557804	0.021377	1.094569
C	3.843726	-0.022771	0.237215
C	2.926749	0.021061	1.289014
C	3.291828	-0.055949	-1.045509
C	5.314635	-0.019987	0.508905
H	-3.055477	0.256481	2.277411
H	-4.418943	-0.558005	1.547057
H	-2.607894	-1.613199	-1.573621
H	-2.685790	-2.620570	-0.143401
H	-4.131780	-1.782784	-0.693172
H	-0.842377	-0.861219	1.323990
H	-3.516580	-1.847436	3.449323
H	-1.955721	-2.014146	2.685224
H	-3.367688	-2.789251	1.977678
H	-3.625477	0.258203	-2.282002
H	-3.937273	1.964769	-1.886152
H	1.538855	-0.063029	-2.278038
H	0.912111	0.103111	1.958605
H	5.592649	-0.863440	1.141344
H	5.898992	-0.076491	-0.403630
H	5.606089	0.886780	1.039993

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	1.794935
Cl2	C18	1.729488
Cl3	C19	1.730370
O4	C10	1.199136
O5	C12	1.218121
N6	C12	1.346367
N6	H26	1.004681
N6	C7	1.454074
C7	C10	1.550477
C7	C8	1.541817
C7	C9	1.528592
C8	H22	1.092065
C8	C11	1.523903
C8	H21	1.091677
C9	H24	1.089399
C9	H25	1.089490
C9	H23	1.088384
C10	C13	1.514259
C11	H28	1.092541
C11	H27	1.089596
C11	H29	1.089220
C12	C14	1.494525
C13	H31	1.086852
C13	H30	1.085876
C14	C16	1.388316
C14	C15	1.386316
C15	C19	1.384032
C15	H32	1.080806
C16	C18	1.382686
C16	H33	1.081738
C17	C20	1.495793
C17	C18	1.396084
C17	C19	1.396808
C20	H36	1.090517
C20	H34	1.090268
C20	H35	1.085074

Total SCF energy

	Value	Units
Total Energy	-2129.06020610	Eh
Nuclear Repulsion	1943.91919727	Eh
Electronic Energy	-4072.97940337	Eh
One Electron Energy	-6789.96076549	Eh
Two Electron Energy	2716.98136212	Eh
Potential Energy	-4252.88880719	Eh
Kinetic Energy	2123.82860110	Eh
Virial Ratio	2.00246329
Dispersion correction	-0.019534045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.47250	16.81316	0.34066
y	-11.54601	10.27700	-1.26902
z	8.32850	-7.64264	0.68586
μ [Debye]			3.76740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.0602061	Eh
Final Single Point Energy	-2129.07974014
Nuclear Repulsion	1943.91919727	Eh
Dispersion correction	-0.019534045	Eh

Report data

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