zoxamide_CONF59_water

Title:	zoxamide_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396411
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_CONF59_water
Cl	-4.919467	-1.686740	-1.755200
Cl	4.012145	-1.901192	-1.755709
Cl	3.881161	2.152673	1.830186
O	-2.800643	0.268627	-1.551364
O	-0.908055	-1.456718	0.119785
N	-1.151160	0.715473	0.644385
C	-2.596646	0.640670	0.798887
C	-3.121200	2.091604	0.775174
C	-2.949188	-0.039707	2.120601
C	-3.166632	-0.057311	-0.451054
C	-4.634375	2.241465	0.761089
C	-0.410448	-0.355739	0.341803
C	-4.235682	-1.094823	-0.227329
C	1.066121	-0.155441	0.253375
C	1.737074	0.812331	0.986722
C	1.787319	-1.000404	-0.580624
C	3.873406	0.121405	0.025827
C	3.154830	-0.842838	-0.686925
C	3.112549	0.932721	0.867696
C	5.354517	0.239131	-0.129628
H	-2.712866	2.597051	1.654427
H	-2.702268	2.594197	-0.099932
H	-2.570963	-1.059244	2.176234
H	-2.507167	0.527799	2.939218
H	-4.023988	-0.073267	2.293461
H	-0.718756	1.623137	0.733471
H	-5.108228	1.779570	1.626826
H	-5.086859	1.819143	-0.137618
H	-4.893397	3.299659	0.777729
H	-5.046039	-0.688258	0.377127
H	-3.815761	-1.941249	0.316188
H	1.212634	1.463442	1.672999
H	1.283480	-1.766778	-1.153335
H	5.619469	0.437026	-1.168793
H	5.772160	1.037611	0.475252
H	5.849058	-0.689263	0.158226

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	1.775477
Cl2	C18	1.731301
Cl3	C19	1.733619
O4	C10	1.204519
O5	C12	1.228438
N6	H26	1.009338
N6	C12	1.337051
N6	C7	1.455643
C7	C8	1.543026
C7	C9	1.527785
C7	C10	1.540913
C8	H22	1.092664
C8	C11	1.520643
C8	H21	1.093297
C9	H24	1.089761
C9	H23	1.088855
C9	H25	1.089129
C10	C13	1.506437
C11	H29	1.089561
C11	H28	1.091225
C11	H27	1.089672
C12	C14	1.492714
C13	H31	1.090037
C13	H30	1.089652
C14	C16	1.389116
C14	C15	1.387285
C15	C19	1.385854
C15	H32	1.081646
C16	C18	1.380657
C16	H33	1.081287
C17	C19	1.394948
C17	C20	1.493893
C17	C18	1.397903
C20	H34	1.090516
C20	H35	1.085300
C20	H36	1.090571

Solvation input


CPCM Dielectric	-0.04450675Eh
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	-2129.08073203	Eh
Nuclear Repulsion	1933.34493913	Eh
Electronic Energy	-4062.42567116	Eh
One Electron Energy	-6769.31360085	Eh
Two Electron Energy	2706.88792969	Eh
Potential Energy	-4252.85642006	Eh
Kinetic Energy	2123.77568802	Eh
Virial Ratio	2.00249793
Dispersion correction	-0.019154093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.23478	22.14595	-0.08883
y	12.40480	-10.23456	2.17024
z	14.17679	-11.39298	2.78382
μ [Debye]			8.97490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.08073203	Eh
Final Single Point Energy	-2129.09988613
CPCM Dielectric	-0.04450675	Eh
Nuclear Repulsion	1933.34493913	Eh
Dispersion correction	-0.019154093	Eh

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