zoxamide_CONF88_water

Title:	zoxamide_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396403
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_CONF88_water
Cl	-3.960836	2.495222	-1.834713
Cl	3.508870	-0.495878	2.858789
Cl	4.051887	0.113009	-2.493734
O	-4.382218	-0.284429	-1.143748
O	-0.973483	-1.093104	-1.455411
N	-1.358287	-0.389074	0.646753
C	-2.796465	-0.612643	0.616656
C	-3.406386	0.019531	1.888880
C	-3.139352	-2.098618	0.543394
C	-3.423182	0.148076	-0.557613
C	-2.974801	-0.631951	3.195590
C	-0.547191	-0.706619	-0.371430
C	-2.835783	1.509119	-0.874016
C	0.917548	-0.529575	-0.144556
C	1.725614	-0.326034	-1.255958
C	1.495271	-0.583144	1.116108
C	3.708466	-0.179527	0.167324
C	2.863083	-0.410052	1.252891
C	3.084136	-0.151042	-1.083124
C	5.183413	0.021902	0.289892
H	-3.157237	1.083205	1.920909
H	-4.492519	-0.042949	1.801395
H	-2.612593	-2.640085	1.327104
H	-4.206598	-2.256645	0.692554
H	-2.862934	-2.541059	-0.411245
H	-0.965951	0.003198	1.489145
H	-1.895105	-0.602011	3.349468
H	-3.294468	-1.670736	3.263988
H	-3.428598	-0.096358	4.029193
H	-1.920964	1.393612	-1.454810
H	-2.585449	2.058649	0.031828
H	1.296439	-0.291290	-2.247643
H	0.904394	-0.781224	2.000282
H	5.481579	0.971454	-0.155193
H	5.516525	0.022097	1.322795
H	5.727102	-0.765178	-0.234151

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	1.777943
Cl2	C18	1.733008
Cl3	C19	1.730920
O4	C10	1.204311
O5	C12	1.227237
N6	C12	1.339928
N6	H26	1.008677
N6	C7	1.455763
C7	C9	1.526781
C7	C8	1.546028
C7	C10	1.533093
C8	H21	1.092933
C8	H22	1.091440
C8	C11	1.522559
C9	H24	1.089144
C9	H25	1.087886
C9	H23	1.088514
C10	C13	1.515779
C11	H29	1.089810
C11	H28	1.089009
C11	H27	1.091017
C12	C14	1.492741
C13	H31	1.088671
C13	H30	1.089751
C14	C15	1.389105
C14	C16	1.387771
C15	C19	1.380607
C15	H32	1.081128
C16	C18	1.385489
C16	H33	1.081728
C17	C20	1.493675
C17	C19	1.397934
C17	C18	1.395088
C20	H35	1.085289
C20	H34	1.090253
C20	H36	1.090740

Solvation input


CPCM Dielectric	-0.04596806Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2129.08028392	Eh
Nuclear Repulsion	1943.73616942	Eh
Electronic Energy	-4072.81645335	Eh
One Electron Energy	-6788.77935169	Eh
Two Electron Energy	2715.96289834	Eh
Potential Energy	-4252.85234795	Eh
Kinetic Energy	2123.77206403	Eh
Virial Ratio	2.00249943
Dispersion correction	-0.019405973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.92289	18.63861	1.71572
y	-8.19975	8.80598	0.60623
z	17.96670	-14.45350	3.51320
μ [Debye]			10.05660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.08028392	Eh
Final Single Point Energy	-2129.0996899
CPCM Dielectric	-0.04596806	Eh
Nuclear Repulsion	1943.73616942	Eh
Dispersion correction	-0.019405973	Eh

Report data

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