zoxamide_CONF35_octanol

Title:	zoxamide_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396434
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_CONF35_octanol
Cl	-4.277358	2.194192	1.668466
Cl	3.540539	-1.506227	2.275525
Cl	4.200954	0.800194	-2.581142
O	-4.108502	0.913411	-1.151188
O	-0.914918	0.905677	-1.406818
N	-1.289610	-0.680754	0.131716
C	-2.725109	-0.737182	-0.110562
C	-3.366764	-1.296211	1.179697
C	-3.017332	-1.624843	-1.314674
C	-3.273978	0.675351	-0.316627
C	-4.870363	-1.509260	1.127386
C	-0.475985	0.086495	-0.607512
C	-2.853053	1.754149	0.671051
C	0.994027	-0.083285	-0.414156
C	1.831897	0.377541	-1.421487
C	1.549111	-0.660150	0.719325
C	3.801103	-0.362920	-0.176929
C	2.924838	-0.788522	0.822316
C	3.197925	0.225903	-1.292101
C	5.286180	-0.500523	-0.095658
H	-2.880710	-2.254033	1.389586
H	-3.115243	-0.641061	2.018013
H	-2.645927	-2.632230	-1.121752
H	-4.082272	-1.699045	-1.524403
H	-2.527570	-1.250373	-2.213304
H	-0.904645	-1.433358	0.683216
H	-5.218832	-1.862535	2.097856
H	-5.154427	-2.259883	0.390710
H	-5.420922	-0.595292	0.904944
H	-2.540294	2.646347	0.131779
H	-2.062222	1.447833	1.349904
H	1.418873	0.841379	-2.306485
H	0.934210	-0.992636	1.544890
H	5.672397	-1.051629	-0.953794
H	5.766694	0.479144	-0.099486
H	5.606680	-1.021138	0.801329

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	1.793633
Cl2	C18	1.733783
Cl3	C19	1.731330
O4	C10	1.203991
O5	C12	1.225811
N6	H26	1.009338
N6	C12	1.340565
N6	C7	1.456894
C7	C10	1.529369
C7	C9	1.524212
C7	C8	1.545640
C8	H21	1.094406
C8	C11	1.519518
C8	H22	1.093279
C9	H23	1.090866
C9	H24	1.087929
C9	H25	1.089785
C10	C13	1.522002
C11	H28	1.089412
C11	H27	1.089975
C11	H29	1.089923
C12	C14	1.492363
C13	H30	1.088416
C13	H31	1.086317
C14	C15	1.388921
C14	C16	1.387685
C15	C19	1.380495
C15	H32	1.081183
C16	C18	1.385536
C16	H33	1.081761
C17	C19	1.397907
C17	C20	1.493651
C17	C18	1.395517
C20	H36	1.085516
C20	H34	1.090541
C20	H35	1.091172

Solvation input


CPCM Dielectric	-0.03321173Eh
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	-2129.08819399	Eh
Nuclear Repulsion	1947.20252038	Eh
Electronic Energy	-4076.29071437	Eh
One Electron Energy	-6796.06311013	Eh
Two Electron Energy	2719.77239576	Eh
Potential Energy	-4252.86548961	Eh
Kinetic Energy	2123.77729562	Eh
Virial Ratio	2.00250069
Dispersion correction	-0.019862747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.66454	22.37290	1.70836
y	-13.70908	11.46173	-2.24735
z	1.11461	0.59642	1.71103
μ [Debye]			8.39052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.08819399	Eh
Final Single Point Energy	-2129.10805674
CPCM Dielectric	-0.03321173	Eh
Nuclear Repulsion	1947.20252038	Eh
Dispersion correction	-0.019862747	Eh

Report data

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