zoxamide_CONF77_octanol

Title:	zoxamide_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396425
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_CONF77_octanol
Cl	-5.270336	-0.232430	-2.313677
Cl	4.313539	-2.559477	-0.264212
Cl	3.516366	2.681904	0.843901
O	-2.662279	0.649372	-1.427300
O	-0.845694	-1.565363	-0.561478
N	-1.219267	0.164991	0.835311
C	-2.660273	0.020981	0.887601
C	-3.235935	1.243165	1.640838
C	-3.053128	-1.246716	1.652394
C	-3.221537	0.065967	-0.538440
C	-2.945153	2.613529	1.047330
C	-0.422269	-0.640902	0.118025
C	-4.559919	-0.608212	-0.731527
C	1.044960	-0.357862	0.198650
C	1.555632	0.906254	0.465899
C	1.920686	-1.407716	-0.035929
C	3.843926	0.056331	0.303830
C	3.286509	-1.193224	0.025993
C	2.925585	1.087688	0.513324
C	5.313813	0.315426	0.372834
H	-4.315194	1.105639	1.733762
H	-2.840697	1.192807	2.659973
H	-2.581998	-1.227047	2.635355
H	-4.129952	-1.302374	1.813370
H	-2.737534	-2.156043	1.144424
H	-0.802411	0.824713	1.473970
H	-3.298973	3.384064	1.732800
H	-3.452064	2.776191	0.096652
H	-1.879886	2.789278	0.892262
H	-5.264703	-0.307878	0.044279
H	-4.433963	-1.689806	-0.659706
H	0.907447	1.760652	0.610638
H	1.538816	-2.394701	-0.258383
H	5.618868	1.027987	-0.395071
H	5.588530	0.743367	1.337555
H	5.900199	-0.587704	0.234466

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	1.774571
Cl2	C18	1.733683
Cl3	C19	1.732001
O4	C10	1.201334
O5	C12	1.222964
N6	H26	1.008408
N6	C12	1.341331
N6	C7	1.449128
C7	C10	1.533178
C7	C9	1.531763
C7	C8	1.546766
C8	H22	1.094251
C8	H21	1.091947
C8	C11	1.521415
C9	H25	1.088351
C9	H24	1.090211
C9	H23	1.090212
C10	C13	1.510982
C11	H28	1.089590
C11	H29	1.090746
C11	H27	1.090313
C12	C14	1.496453
C13	H31	1.091269
C13	H30	1.090319
C14	C16	1.387125
C14	C15	1.389315
C15	H32	1.082169
C15	C19	1.382729
C16	C18	1.383949
C16	H33	1.081411
C17	C20	1.494142
C17	C19	1.396759
C17	C18	1.396171
C20	H34	1.091091
C20	H35	1.090546
C20	H36	1.085651

Solvation input


CPCM Dielectric	-0.03905134Eh
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	-2129.08929684	Eh
Nuclear Repulsion	1935.59777405	Eh
Electronic Energy	-4064.68707089	Eh
One Electron Energy	-6773.76014821	Eh
Two Electron Energy	2709.07307732	Eh
Potential Energy	-4252.86579045	Eh
Kinetic Energy	2123.77649361	Eh
Virial Ratio	2.00250158
Dispersion correction	-0.019101362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.63587	18.19367	-0.44220
y	5.70669	-4.92727	0.77942
z	16.31048	-12.93385	3.37663
μ [Debye]			8.87981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.08929684	Eh
Final Single Point Energy	-2129.1083982
CPCM Dielectric	-0.03905134	Eh
Nuclear Repulsion	1935.59777405	Eh
Dispersion correction	-0.019101362	Eh

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