zoxamide_CONF32_gas

Title:	zoxamide_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396450
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_CONF32_gas
Cl	-2.292651	0.291955	-2.500203
Cl	3.638164	-2.746962	-0.767203
Cl	3.424605	2.441550	0.766926
O	-4.799129	-0.868994	0.092568
O	-1.245669	-1.677987	0.989721
N	-1.544679	0.513359	0.520234
C	-2.983788	0.536945	0.719125
C	-3.502106	1.942229	0.337039
C	-3.339707	0.226872	2.176154
C	-3.708231	-0.461390	-0.200137
C	-2.976386	3.078256	1.206073
C	-0.785704	-0.592568	0.691241
C	-3.086575	-0.959157	-1.499011
C	0.679648	-0.406706	0.460442
C	1.326396	0.799911	0.680311
C	1.413823	-1.504196	0.034011
C	3.456935	-0.165385	-0.004056
C	2.766782	-1.365199	-0.202562
C	2.689625	0.905737	0.452395
C	4.926479	-0.079207	-0.268246
H	-3.266046	2.144858	-0.710221
H	-4.591250	1.917837	0.402733
H	-2.754885	0.860504	2.840953
H	-4.395175	0.416732	2.361057
H	-3.134061	-0.809160	2.431310
H	-1.137729	1.281740	0.013440
H	-3.303445	2.989014	2.240661
H	-3.348728	4.030504	0.829709
H	-1.887158	3.139875	1.209387
H	-3.877223	-1.402329	-2.099779
H	-2.348202	-1.728013	-1.275595
H	0.792324	1.658367	1.065245
H	0.926223	-2.457343	-0.114521
H	5.148001	-0.341410	-1.302987
H	5.318408	0.915233	-0.081593
H	5.472598	-0.781455	0.362300

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	1.788290
Cl2	C18	1.728408
Cl3	C19	1.731429
O4	C10	1.200781
O5	C12	1.216056
N6	H26	1.006408
N6	C12	1.352169
N6	C7	1.452979
C7	C8	1.545790
C7	C10	1.538354
C7	C9	1.531586
C8	C11	1.523863
C8	H22	1.091396
C8	H21	1.092491
C9	H25	1.086627
C9	H24	1.088232
C9	H23	1.088790
C10	C13	1.523582
C11	H27	1.088717
C11	H29	1.090975
C11	H28	1.089525
C12	C14	1.495015
C13	H31	1.089151
C13	H30	1.087404
C14	C16	1.387566
C14	C15	1.386560
C15	C19	1.386196
C15	H32	1.081829
C16	C18	1.380502
C16	H33	1.080881
C17	C19	1.394423
C17	C20	1.495588
C17	C18	1.398309
C20	H34	1.090189
C20	H35	1.085062
C20	H36	1.090407

Total SCF energy

	Value	Units
Total Energy	-2129.06054076	Eh
Nuclear Repulsion	1989.43784598	Eh
Electronic Energy	-4118.49838674	Eh
One Electron Energy	-6880.73632689	Eh
Two Electron Energy	2762.23794016	Eh
Potential Energy	-4252.89204140	Eh
Kinetic Energy	2123.83150064	Eh
Virial Ratio	2.00246208
Dispersion correction	-0.020545375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.76705	22.35244	0.58539
y	11.04102	-9.84467	1.19636
z	11.06697	-11.22678	-0.15981
μ [Debye]			3.40969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.06054076	Eh
Final Single Point Energy	-2129.08108613
Nuclear Repulsion	1989.43784598	Eh
Dispersion correction	-0.020545375	Eh

Report data

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