zoxamide_CONF34_water

Title:	zoxamide_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396416
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_CONF34_water
Cl	-4.548552	-2.618864	-0.649176
Cl	3.962573	-1.086878	-2.326001
Cl	3.557003	1.286943	2.523344
O	-4.306737	0.379089	-1.229952
O	-1.060837	0.495554	-1.550812
N	-1.370617	0.210555	0.654583
C	-2.792410	0.510178	0.620754
C	-3.037087	2.026494	0.598853
C	-3.436966	-0.143479	1.849526
C	-3.442015	-0.164628	-0.588209
C	-2.348799	2.780140	1.726416
C	-0.591924	0.339854	-0.425333
C	-3.080929	-1.614796	-0.870440
C	0.880136	0.247315	-0.212230
C	1.489351	0.727031	0.938042
C	1.659056	-0.296975	-1.224981
C	3.687010	0.091307	0.086196
C	3.027094	-0.376159	-1.054526
C	2.866722	0.647726	1.067720
C	5.172382	-0.013756	0.204072
H	-2.700219	2.432271	-0.357653
H	-4.112405	2.204698	0.650128
H	-3.295570	-1.224465	1.860626
H	-2.995263	0.252433	2.764227
H	-4.505304	0.065357	1.875312
H	-0.952369	0.060464	1.561261
H	-2.680805	2.452858	2.712010
H	-2.574897	3.843593	1.649081
H	-1.263272	2.679132	1.686341
H	-2.310044	-2.010778	-0.216283
H	-2.760747	-1.718627	-1.905473
H	0.911562	1.191104	1.726743
H	1.200940	-0.668720	-2.131338
H	5.663938	0.530407	-0.603069
H	5.542179	0.382889	1.144118
H	5.492316	-1.053837	0.133297

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	1.791934
Cl2	C18	1.731153
Cl3	C19	1.733184
O4	C10	1.206319
O5	C12	1.229156
N6	C7	1.453414
N6	H26	1.009715
N6	C12	1.337647
C7	C8	1.536086
C7	C9	1.533819
C7	C10	1.529360
C8	H22	1.091190
C8	H21	1.092263
C8	C11	1.520895
C9	H24	1.090195
C9	H23	1.090251
C9	H25	1.088863
C10	C13	1.520863
C11	H29	1.090953
C11	H28	1.089969
C11	H27	1.090292
C12	C14	1.490281
C13	H30	1.085812
C13	H31	1.088389
C14	C15	1.387226
C14	C16	1.388752
C15	C19	1.385733
C15	H32	1.082244
C16	C18	1.380888
C16	H33	1.081456
C17	C20	1.493741
C17	C18	1.398306
C17	C19	1.394942
C20	H36	1.090475
C20	H34	1.090512
C20	H35	1.085248

Solvation input


CPCM Dielectric	-0.04289968Eh
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	-2129.07841512	Eh
Nuclear Repulsion	1952.58677582	Eh
Electronic Energy	-4081.66519094	Eh
One Electron Energy	-6806.60877635	Eh
Two Electron Energy	2724.94358541	Eh
Potential Energy	-4252.85477415	Eh
Kinetic Energy	2123.77635902	Eh
Virial Ratio	2.00249652
Dispersion correction	-0.020069698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.36812	16.30796	1.93984
y	12.16720	-12.34383	-0.17663
z	12.54109	-9.56348	2.97761
μ [Debye]			9.04408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.07841512	Eh
Final Single Point Energy	-2129.09848482
CPCM Dielectric	-0.04289968	Eh
Nuclear Repulsion	1952.58677582	Eh
Dispersion correction	-0.020069698	Eh

Report data

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