zoxamide_CONF102_water

Title:	zoxamide_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396421
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_CONF102_water
Cl	-3.339437	2.499564	-1.923968
Cl	3.547407	-1.775311	2.455989
Cl	3.874019	0.973337	-2.197458
O	-4.285847	-0.115452	-1.011697
O	-1.171873	-0.451040	-1.359014
N	-1.397947	-0.345710	0.874118
C	-2.847553	-0.495133	0.869953
C	-3.354576	0.091844	2.204362
C	-3.225914	-1.965583	0.734898
C	-3.445852	0.333213	-0.273699
C	-4.864381	0.099774	2.374502
C	-0.663433	-0.417481	-0.241193
C	-3.057075	1.796786	-0.316719
C	0.818422	-0.410790	-0.076190
C	1.582399	0.185430	-1.071161
C	1.448471	-1.009151	1.004726
C	3.638709	-0.390473	0.120116
C	2.831910	-0.994361	1.084602
C	2.957892	0.196214	-0.950917
C	5.130543	-0.352142	0.188147
H	-2.902794	-0.500676	3.004928
H	-2.968200	1.107661	2.321361
H	-4.304148	-2.112880	0.732652
H	-2.826288	-2.401773	-0.180011
H	-2.817878	-2.519281	1.580750
H	-0.944382	-0.273283	1.773811
H	-5.289527	-0.902627	2.339503
H	-5.368194	0.705688	1.619975
H	-5.117474	0.524658	3.345433
H	-2.024453	1.978658	-0.031746
H	-3.691763	2.328675	0.396129
H	1.107218	0.650674	-1.923925
H	0.881722	-1.511520	1.777167
H	5.489411	0.677520	0.202314
H	5.517605	-0.849140	1.071820
H	5.571165	-0.835385	-0.684441

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	1.776760
Cl2	C18	1.732778
Cl3	C19	1.731206
O4	C10	1.204796
O5	C12	1.228479
N6	H26	1.010156
N6	C12	1.337378
N6	C7	1.457293
C7	C8	1.543458
C7	C9	1.524343
C7	C10	1.533642
C8	C11	1.519382
C8	H21	1.093660
C8	H22	1.093096
C9	H24	1.089505
C9	H23	1.088251
C9	H25	1.090202
C10	C13	1.514940
C11	H29	1.089628
C11	H28	1.090995
C11	H27	1.089395
C12	C14	1.491028
C13	H31	1.092651
C13	H30	1.086552
C14	C15	1.388923
C14	C16	1.386859
C15	C19	1.380781
C15	H32	1.081414
C16	C18	1.385822
C16	H33	1.081778
C17	C20	1.493876
C17	C19	1.398151
C17	C18	1.394933
C20	H34	1.090500
C20	H35	1.085220
C20	H36	1.090450

Solvation input


CPCM Dielectric	-0.05091287Eh
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	-2129.08077250	Eh
Nuclear Repulsion	1952.82522042	Eh
Electronic Energy	-4081.90599292	Eh
One Electron Energy	-6807.68295059	Eh
Two Electron Energy	2725.77695767	Eh
Potential Energy	-4252.85855461	Eh
Kinetic Energy	2123.77778212	Eh
Virial Ratio	2.00249696
Dispersion correction	-0.019579953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.42715	24.67101	1.24386
y	-6.05382	6.21138	0.15756
z	18.45772	-14.30262	4.15510
μ [Debye]			11.03177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.0807725	Eh
Final Single Point Energy	-2129.10035245
CPCM Dielectric	-0.05091287	Eh
Nuclear Repulsion	1952.82522042	Eh
Dispersion correction	-0.019579953	Eh

Report data

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