zoxamide_CONF139_octanol

Title:	zoxamide_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/274185
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16Cl3NO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

36
zoxamide_CONF139_octanol
Cl	-3.146411	-0.325867	-2.891055
Cl	3.808847	-2.784482	-0.193245
Cl	3.454054	2.581242	0.464170
O	-4.466897	-0.811314	-0.263485
O	-1.275719	-1.408609	-0.280791
N	-1.453378	0.452178	0.958943
C	-2.891096	0.316243	1.132928
C	-3.447726	1.656065	1.662979
C	-3.207107	-0.768251	2.164740
C	-3.550695	-0.032939	-0.211385
C	-3.160395	2.921351	0.867942
C	-0.739824	-0.472548	0.297672
C	-3.120539	0.727175	-1.456117
C	0.743250	-0.307925	0.274037
C	1.367518	0.924901	0.393661
C	1.513862	-1.446469	0.077626
C	3.563615	-0.117371	0.158452
C	2.889017	-1.335813	0.035004
C	2.749906	1.002852	0.331019
C	5.055189	-0.059280	0.092946
H	-4.525670	1.537794	1.790084
H	-3.039838	1.775722	2.671351
H	-2.684994	-0.539771	3.094367
H	-4.272691	-0.806709	2.386783
H	-2.894185	-1.757809	1.835572
H	-0.982713	1.123693	1.547671
H	-3.483455	3.786771	1.447481
H	-3.700307	2.962902	-0.077156
H	-2.098955	3.057618	0.657746
H	-2.140875	1.188906	-1.378595
H	-3.850071	1.519762	-1.629301
H	0.795717	1.836319	0.507437
H	1.042511	-2.413622	-0.031040
H	5.412742	-0.374627	-0.888697
H	5.439347	0.939180	0.277933
H	5.503256	-0.727233	0.829089

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	1.780060
Cl2	C18	1.731135
Cl3	C19	1.733456
O4	C10	1.203332
O5	C12	1.223933
N6	C7	1.454573
N6	C12	1.342221
N6	H26	1.009484
C7	C8	1.544640
C7	C10	1.537588
C7	C9	1.529911
C8	C11	1.521707
C8	H22	1.094305
C8	H21	1.091837
C9	H23	1.090418
C9	H24	1.089152
C9	H25	1.088805
C10	C13	1.520581
C11	H29	1.090599
C11	H27	1.090498
C11	H28	1.089239
C12	C14	1.492370
C13	H31	1.091056
C13	H30	1.085793
C14	C16	1.388777
C14	C15	1.387040
C15	C19	1.386000
C15	H32	1.081935
C16	C18	1.380258
C16	H33	1.081372
C17	C20	1.494141
C17	C18	1.398186
C17	C19	1.395278
C20	H34	1.091289
C20	H36	1.090336
C20	H35	1.085689

Solvation input


CPCM Dielectric	-0.03928188Eh
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	-2129.08589470	Eh
Nuclear Repulsion	1969.97507430	Eh
Electronic Energy	-4099.06096900	Eh
One Electron Energy	-6841.97364745	Eh
Two Electron Energy	2742.91267845	Eh
Potential Energy	-4252.85885345	Eh
Kinetic Energy	2123.77295875	Eh
Virial Ratio	2.00250165
Dispersion correction	-0.019896666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.85516	21.06581	1.21066
y	12.93241	-9.89629	3.03612
z	15.91544	-13.70865	2.20678
μ [Debye]			10.02436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.0858947	Eh
CPCM Dielectric	-0.03928188	Eh
Nuclear Repulsion	1969.9750743	Eh
Dispersion correction	-0.019896666	Eh

Report data

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