zoxamide_CONF42_water

Title:	zoxamide_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396412
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_CONF42_water
Cl	-5.445227	-1.459022	-1.982434
Cl	3.304672	-2.408356	-1.107130
Cl	4.528383	2.403738	1.056036
O	-2.627423	-1.169385	-1.405194
O	-0.494046	1.267974	2.175858
N	-1.215754	0.018969	0.419576
C	-2.653210	0.122407	0.616857
C	-3.139333	1.583268	0.475195
C	-3.081953	-0.463188	1.965791
C	-3.285127	-0.699699	-0.510376
C	-2.881561	2.205033	-0.887348
C	-0.272048	0.586455	1.180202
C	-4.780843	-0.892735	-0.438006
C	1.141232	0.356339	0.739596
C	2.081770	1.329760	1.051470
C	1.546792	-0.790369	0.072637
C	3.848476	0.022558	-0.020966
C	2.876101	-0.940672	-0.290226
C	3.395370	1.153999	0.663845
C	5.283310	-0.108395	-0.416650
H	-4.205618	1.619582	0.704562
H	-2.653243	2.171393	1.252847
H	-2.794158	-1.510946	2.052783
H	-2.623762	0.087479	2.783443
H	-4.160978	-0.391160	2.097093
H	-0.930985	-0.428269	-0.441161
H	-3.451483	1.719260	-1.681727
H	-1.826445	2.167084	-1.160256
H	-3.177268	3.253796	-0.879348
H	-5.296286	0.022183	-0.153166
H	-5.002485	-1.642019	0.323809
H	1.789007	2.225649	1.581306
H	0.849021	-1.586210	-0.150582
H	5.479311	-1.025094	-0.963821
H	5.587534	0.726332	-1.048810
H	5.930898	-0.101101	0.460887

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	1.774076
Cl2	C18	1.733523
Cl3	C19	1.731872
O4	C10	1.205769
O5	C12	1.226818
N6	H26	1.010932
N6	C12	1.338347
N6	C7	1.454613
C7	C8	1.546124
C7	C9	1.531785
C7	C10	1.531611
C8	H22	1.089457
C8	H21	1.091280
C8	C11	1.519724
C9	H24	1.087073
C9	H23	1.090041
C9	H25	1.089368
C10	C13	1.509857
C11	H28	1.090499
C11	H29	1.089684
C11	H27	1.091707
C12	C14	1.498148
C13	H30	1.088067
C13	H31	1.091290
C14	C15	1.389038
C14	C16	1.387174
C15	C19	1.380829
C15	H32	1.081228
C16	C18	1.386118
C16	H33	1.081700
C17	C19	1.398009
C17	C18	1.394929
C17	C20	1.494143
C20	H34	1.085426
C20	H36	1.090640
C20	H35	1.090389

Solvation input


CPCM Dielectric	-0.03561505Eh
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	-2129.07933843	Eh
Nuclear Repulsion	1924.13021007	Eh
Electronic Energy	-4053.20954850	Eh
One Electron Energy	-6750.16314834	Eh
Two Electron Energy	2696.95359984	Eh
Potential Energy	-4252.85237562	Eh
Kinetic Energy	2123.77303719	Eh
Virial Ratio	2.00249853
Dispersion correction	-0.019166738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.79146	17.69779	-1.09368
y	8.85711	-8.96937	-0.11226
z	7.17981	-6.91507	0.26474
μ [Debye]			2.87439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.07933843	Eh
Final Single Point Energy	-2129.09850517
CPCM Dielectric	-0.03561505	Eh
Nuclear Repulsion	1924.13021007	Eh
Dispersion correction	-0.019166738	Eh

Report data

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