zoxamide_CONF62_octanol

Title:	zoxamide_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396430
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_CONF62_octanol
Cl	-4.116251	0.775977	-2.754350
Cl	4.151476	-2.833398	0.261027
Cl	3.414140	2.533089	0.140006
O	-4.608888	-0.634377	-0.247445
O	-1.038402	-1.825773	-0.140457
N	-1.318571	0.192120	0.826850
C	-2.751919	0.084305	1.048461
C	-3.238789	1.435647	1.624051
C	-3.078149	-1.013101	2.063353
C	-3.512235	-0.139499	-0.260512
C	-3.080672	2.668880	0.745616
C	-0.564579	-0.789439	0.302936
C	-2.878534	0.345845	-1.549994
C	0.909870	-0.541042	0.275575
C	1.449347	0.736526	0.230363
C	1.760493	-1.638823	0.267546
C	3.715596	-0.168824	0.217439
C	3.127014	-1.436970	0.248648
C	2.823969	0.904127	0.201849
C	5.201442	-0.013198	0.195672
H	-4.289954	1.315424	1.890279
H	-2.701364	1.586314	2.565354
H	-2.487576	-0.853233	2.965809
H	-4.128646	-0.982611	2.346758
H	-2.859652	-2.009642	1.685490
H	-0.855901	0.960061	1.289290
H	-3.370491	3.552969	1.313742
H	-3.720820	2.639479	-0.137052
H	-2.053109	2.827120	0.414061
H	-2.273435	-0.459710	-1.968879
H	-2.230332	1.205521	-1.402318
H	0.816815	1.613359	0.189784
H	1.360018	-2.643210	0.288968
H	5.656564	-0.502755	1.057383
H	5.627126	-0.471052	-0.698396
H	5.507567	1.028304	0.209565

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	1.779728
Cl2	C18	1.731960
Cl3	C19	1.733679
O4	C10	1.203214
O5	C12	1.222740
N6	H26	1.008785
N6	C12	1.344042
N6	C7	1.454380
C7	C9	1.529945
C7	C10	1.530222
C7	C8	1.547408
C8	H22	1.094339
C8	H21	1.090999
C8	C11	1.522338
C9	H25	1.087941
C9	H24	1.088482
C9	H23	1.090303
C10	C13	1.516542
C11	H27	1.090126
C11	H28	1.090760
C11	H29	1.091263
C12	C14	1.495476
C13	H30	1.091113
C13	H31	1.086746
C14	C16	1.388793
C14	C15	1.387537
C15	H32	1.081933
C15	C19	1.385095
C16	C18	1.381478
C16	H33	1.081495
C17	C20	1.494132
C17	C19	1.395158
C17	C18	1.398427
C20	H35	1.090960
C20	H36	1.085648
C20	H34	1.090572

Solvation input


CPCM Dielectric	-0.03378432Eh
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	-2129.08803195	Eh
Nuclear Repulsion	1950.10914056	Eh
Electronic Energy	-4079.19717251	Eh
One Electron Energy	-6801.47934293	Eh
Two Electron Energy	2722.28217042	Eh
Potential Energy	-4252.85503075	Eh
Kinetic Energy	2123.76699880	Eh
Virial Ratio	2.00250547
Dispersion correction	-0.019953579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.98047	17.93826	1.95779
y	7.77504	-5.61688	2.15815
z	14.37756	-12.56025	1.81732
μ [Debye]			8.72884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.08803195	Eh
Final Single Point Energy	-2129.10798553
CPCM Dielectric	-0.03378432	Eh
Nuclear Repulsion	1950.10914056	Eh
Dispersion correction	-0.019953579	Eh

Report data

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