zoxamide_CONF88_octanol

Title:	zoxamide_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396422
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_octanol
Cl	-3.925050	2.557453	-1.806633
Cl	3.455885	-0.451510	2.881359
Cl	4.065509	0.072198	-2.475035
O	-4.477853	-0.188156	-1.047762
O	-0.975814	-1.188040	-1.463241
N	-1.365412	-0.395036	0.610189
C	-2.806223	-0.598161	0.609029
C	-3.366139	0.019879	1.912039
C	-3.174640	-2.078226	0.520990
C	-3.460300	0.190747	-0.531684
C	-2.909142	-0.668232	3.191513
C	-0.555624	-0.763641	-0.395880
C	-2.808506	1.507648	-0.905239
C	0.908840	-0.580254	-0.158617
C	1.729393	-0.389095	-1.262587
C	1.470686	-0.605985	1.110170
C	3.687324	-0.168912	0.186922
C	2.832530	-0.403160	1.264422
C	3.081989	-0.183546	-1.073538
C	5.152439	0.086399	0.328342
H	-3.094581	1.078528	1.957595
H	-4.455609	-0.017077	1.857238
H	-2.598717	-2.648053	1.248967
H	-4.230781	-2.226814	0.742608
H	-2.976989	-2.498734	-0.462716
H	-0.964475	0.063450	1.413608
H	-1.824848	-0.664824	3.314496
H	-3.247870	-1.702096	3.246341
H	-3.326995	-0.144385	4.051602
H	-1.944058	1.320749	-1.543076
H	-2.459966	2.048770	-0.026637
H	1.312464	-0.386395	-2.260473
H	0.869820	-0.806015	1.987399
H	5.421565	1.041402	-0.124705
H	5.469583	0.114675	1.366239
H	5.735788	-0.685655	-0.175295

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	1.777997
Cl2	C18	1.733607
Cl3	C19	1.731159
O4	C10	1.202214
O5	C12	1.223084
N6	C12	1.343057
N6	H26	1.008187
N6	C7	1.455059
C7	C9	1.527768
C7	C8	1.547034
C7	C10	1.533434
C8	H21	1.093872
C8	H22	1.091473
C8	C11	1.522957
C9	H24	1.089324
C9	H25	1.087920
C9	H23	1.089193
C10	C13	1.516116
C11	H29	1.090307
C11	H28	1.089320
C11	H27	1.091252
C12	C14	1.494851
C13	H31	1.089144
C13	H30	1.090430
C14	C15	1.388740
C14	C16	1.387859
C15	C19	1.381125
C15	H32	1.081487
C16	C18	1.385479
C16	H33	1.081935
C17	C20	1.493903
C17	C19	1.398358
C17	C18	1.395189
C20	H35	1.085638
C20	H34	1.090739
C20	H36	1.090877

Solvation input


CPCM Dielectric	-0.03652642Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2129.08914891	Eh
Nuclear Repulsion	1943.01165472	Eh
Electronic Energy	-4072.10080363	Eh
One Electron Energy	-6787.25875341	Eh
Two Electron Energy	2715.15794978	Eh
Potential Energy	-4252.85414488	Eh
Kinetic Energy	2123.76499597	Eh
Virial Ratio	2.00250694
Dispersion correction	-0.019494722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.66907	18.33942	1.67035
y	-8.28272	8.81560	0.53288
z	17.64032	-14.49791	3.14241
μ [Debye]			9.14651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.08914891	Eh
Final Single Point Energy	-2129.10864363
CPCM Dielectric	-0.03652642	Eh
Nuclear Repulsion	1943.01165472	Eh
Dispersion correction	-0.019494722	Eh

Report data

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