zoxamide_CONF33_water

Title:	zoxamide_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396417
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_CONF33_water
Cl	-4.483271	-2.309913	-1.480695
Cl	4.092321	1.956375	-1.758068
Cl	3.448351	-1.857059	2.029987
O	-4.274509	0.730753	-1.102505
O	-1.046527	1.005674	-1.276322
N	-1.373185	-0.006436	0.695874
C	-2.798253	0.280976	0.727412
C	-3.065924	1.724673	1.179484
C	-3.454711	-0.728580	1.677119
C	-3.415047	0.017804	-0.646470
C	-2.410875	2.089528	2.503117
C	-0.582338	0.456779	-0.279468
C	-3.030592	-1.267089	-1.365124
C	0.889769	0.282313	-0.116422
C	1.450886	-0.617097	0.779440
C	1.723178	1.063590	-0.906603
C	3.701668	0.073765	0.134306
C	3.091948	0.952048	-0.765555
C	2.828206	-0.708244	0.890815
C	5.189394	0.004556	0.245489
H	-2.718899	2.415434	0.408441
H	-4.144560	1.867557	1.261016
H	-4.524741	-0.540353	1.751682
H	-3.304850	-1.757681	1.350522
H	-3.028397	-0.638581	2.676662
H	-0.968282	-0.346561	1.555858
H	-2.641765	3.124870	2.753700
H	-1.324294	2.005211	2.462264
H	-2.765443	1.472940	3.329327
H	-2.256400	-1.836771	-0.860171
H	-2.705104	-1.037937	-2.377947
H	0.838773	-1.268572	1.387922
H	1.307650	1.762740	-1.618519
H	5.604419	0.982422	0.491169
H	5.515308	-0.693888	1.009631
H	5.634637	-0.306287	-0.700403

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	1.791958
Cl2	C18	1.730463
Cl3	C19	1.732648
O4	C10	1.206209
O5	C12	1.229014
N6	C7	1.454104
N6	H26	1.009556
N6	C12	1.338394
C7	C10	1.528805
C7	C8	1.536320
C7	C9	1.533650
C8	H22	1.091109
C8	H21	1.091826
C8	C11	1.521254
C9	H24	1.090033
C9	H23	1.089015
C9	H25	1.090381
C10	C13	1.521584
C11	H28	1.090613
C11	H27	1.089970
C11	H29	1.090194
C12	C14	1.491349
C13	H31	1.088239
C13	H30	1.085766
C14	C16	1.389011
C14	C15	1.387933
C15	C19	1.384819
C15	H32	1.081366
C16	C18	1.380532
C16	H33	1.080879
C17	C18	1.397458
C17	C20	1.493479
C17	C19	1.395271
C20	H35	1.085337
C20	H36	1.090677
C20	H34	1.090333

Solvation input


CPCM Dielectric	-0.04195991Eh
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	-2129.07813249	Eh
Nuclear Repulsion	1951.33857247	Eh
Electronic Energy	-4080.41670496	Eh
One Electron Energy	-6804.18184583	Eh
Two Electron Energy	2723.76514087	Eh
Potential Energy	-4252.86181706	Eh
Kinetic Energy	2123.78368456	Eh
Virial Ratio	2.00249293
Dispersion correction	-0.019743056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.76116	16.69817	1.93701
y	7.93753	-8.98747	-1.04993
z	15.79547	-13.00854	2.78693
μ [Debye]			9.03012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.07813249	Eh
Final Single Point Energy	-2129.09787555
CPCM Dielectric	-0.04195991	Eh
Nuclear Repulsion	1951.33857247	Eh
Dispersion correction	-0.019743056	Eh

Report data

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