zoxamide_CONF16_gas

Title:	zoxamide_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396456
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_CONF16_gas
Cl	-2.112329	1.829532	-1.818702
Cl	3.904195	-2.970291	0.427775
Cl	3.288396	2.317615	-0.555606
O	-4.701186	-0.591908	-0.381707
O	-1.283677	-1.855974	-0.156017
N	-1.451609	0.202471	0.755005
C	-2.892477	0.201075	0.945818
C	-3.268712	1.621633	1.433048
C	-3.299429	-0.837339	1.994010
C	-3.616531	-0.075817	-0.376946
C	-4.743676	1.865279	1.710265
C	-0.759013	-0.827333	0.226375
C	-3.009543	0.285792	-1.728355
C	0.719776	-0.623757	0.137365
C	1.283881	0.616011	-0.122927
C	1.541818	-1.731817	0.282444
C	3.525051	-0.338113	-0.025741
C	2.911727	-1.571687	0.213134
C	2.662021	0.742387	-0.204907
C	5.015455	-0.228225	-0.090111
H	-2.706193	1.792651	2.357769
H	-2.911074	2.358053	0.711408
H	-4.374415	-0.847136	2.152727
H	-3.000558	-1.839277	1.696825
H	-2.815361	-0.597688	2.941744
H	-0.940665	0.990642	1.114973
H	-5.362530	1.742218	0.823244
H	-4.879267	2.887750	2.061680
H	-5.134033	1.204042	2.482023
H	-3.821500	0.343855	-2.449531
H	-2.333286	-0.510935	-2.036542
H	0.664239	1.482316	-0.314856
H	1.111053	-2.708631	0.452138
H	5.344101	0.795138	-0.239149
H	5.469267	-0.598808	0.829134
H	5.411867	-0.832202	-0.906982

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	1.787817
Cl2	C18	1.728339
Cl3	C19	1.731092
O4	C10	1.201187
O5	C12	1.216387
N6	H26	1.005910
N6	C12	1.348939
N6	C7	1.453448
C7	C9	1.530562
C7	C10	1.533176
C7	C8	1.548202
C8	C11	1.520438
C8	H22	1.091322
C8	H21	1.095803
C9	H24	1.086979
C9	H23	1.086684
C9	H25	1.090850
C10	C13	1.524960
C11	H28	1.089644
C11	H29	1.088680
C11	H27	1.088545
C12	C14	1.495387
C13	H30	1.087539
C13	H31	1.089530
C14	C16	1.387299
C14	C15	1.386720
C15	H32	1.082256
C15	C19	1.386348
C16	H33	1.080981
C16	C18	1.380977
C17	C20	1.495835
C17	C19	1.394418
C17	C18	1.398189
C20	H35	1.090086
C20	H34	1.085123
C20	H36	1.090509

Total SCF energy

	Value	Units
Total Energy	-2129.06044993	Eh
Nuclear Repulsion	1987.93740286	Eh
Electronic Energy	-4116.99785279	Eh
One Electron Energy	-6877.86632281	Eh
Two Electron Energy	2760.86847002	Eh
Potential Energy	-4252.89434775	Eh
Kinetic Energy	2123.83389781	Eh
Virial Ratio	2.00246090
Dispersion correction	-0.020686225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.82166	26.39109	0.56943
y	3.68844	-2.65090	1.03754
z	13.64534	-12.90862	0.73672
μ [Debye]			3.54351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.06044993	Eh
Final Single Point Energy	-2129.08113616
Nuclear Repulsion	1987.93740286	Eh
Dispersion correction	-0.020686225	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License