zoxamide_CONF5_gas

Title:	zoxamide_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396444
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_CONF5_gas
Cl	-2.310687	-0.825657	-2.504745
Cl	4.107246	1.897950	1.526064
Cl	2.901465	-2.461890	-1.450938
O	-4.647686	1.299483	-0.371909
O	-1.115393	1.868996	0.423238
N	-1.622319	-0.327046	0.478518
C	-3.054575	-0.155694	0.635379
C	-3.407084	0.522119	1.976897
C	-3.708434	-1.541971	0.564145
C	-3.635805	0.670939	-0.521225
C	-2.768694	-0.137416	3.190043
C	-0.758808	0.706400	0.398711
C	-2.970285	0.718929	-1.892043
C	0.683254	0.335157	0.274049
C	1.102679	-0.779457	-0.435530
C	1.625679	1.170096	0.856973
C	3.433852	-0.270799	0.067409
C	2.965551	0.850915	0.758975
C	2.456178	-1.064012	-0.532320
C	4.899368	-0.559659	-0.011848
H	-3.111074	1.569741	1.940090
H	-4.492237	0.515944	2.084005
H	-3.344045	-2.177941	1.372075
H	-4.786760	-1.449838	0.680253
H	-3.509873	-2.046314	-0.379855
H	-1.255767	-1.261938	0.528472
H	-3.070088	0.390562	4.094197
H	-1.679998	-0.107048	3.151216
H	-3.070744	-1.177506	3.317108
H	-2.157731	1.444699	-1.870026
H	-3.713705	1.058896	-2.609431
H	0.393754	-1.405819	-0.961192
H	1.310646	2.059387	1.384686
H	5.328576	-0.655230	0.985628
H	5.107202	-1.474647	-0.556844
H	5.426292	0.255641	-0.508701

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	1.787797
Cl2	C18	1.728634
Cl3	C19	1.730954
O4	C10	1.200527
O5	C12	1.216299
N6	H26	1.005425
N6	C12	1.349085
N6	C7	1.450974
C7	C9	1.534396
C7	C8	1.543815
C7	C10	1.535866
C8	H21	1.089261
C8	H22	1.090444
C8	C11	1.521266
C9	H24	1.088465
C9	H25	1.088542
C9	H23	1.090866
C10	C13	1.524586
C11	H27	1.089538
C11	H28	1.089811
C11	H29	1.090489
C12	C14	1.494291
C13	H30	1.089711
C13	H31	1.087610
C14	C16	1.387476
C14	C15	1.386284
C15	C19	1.386470
C15	H32	1.082231
C16	C18	1.380847
C16	H33	1.081002
C17	C18	1.398503
C17	C20	1.495814
C17	C19	1.394528
C20	H34	1.090097
C20	H35	1.085089
C20	H36	1.090516

Total SCF energy

	Value	Units
Total Energy	-2129.06070305	Eh
Nuclear Repulsion	1996.79555638	Eh
Electronic Energy	-4125.85625944	Eh
One Electron Energy	-6895.55764238	Eh
Two Electron Energy	2769.70138294	Eh
Potential Energy	-4252.90121919	Eh
Kinetic Energy	2123.84051614	Eh
Virial Ratio	2.00245790
Dispersion correction	-0.020913292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.90571	22.36945	0.46373
y	-2.20800	0.99133	-1.21667
z	15.19440	-14.84352	0.35088
μ [Debye]			3.42761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.06070305	Eh
Final Single Point Energy	-2129.08161635
Nuclear Repulsion	1996.79555638	Eh
Dispersion correction	-0.020913292	Eh

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