zoxamide_CONF20_gas

Title:	zoxamide_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396453
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_CONF20_gas
Cl	-2.073029	1.720598	-1.969401
Cl	3.889795	-2.879727	0.593357
Cl	3.152937	2.347730	-0.607302
O	-4.782753	-0.551680	-0.628511
O	-1.304927	-1.937223	-0.087925
N	-1.562941	0.168906	0.685882
C	-3.010779	0.154866	0.790617
C	-3.478691	1.563048	1.226434
C	-3.493003	-0.894502	1.798601
C	-3.665313	-0.115858	-0.573175
C	-3.025452	1.991862	2.617179
C	-0.824431	-0.870664	0.245274
C	-2.940145	0.157777	-1.884063
C	0.650483	-0.627643	0.177385
C	1.187554	0.614063	-0.127700
C	1.498845	-1.707064	0.378238
C	3.450569	-0.278073	0.031604
C	2.865022	-1.515656	0.315521
C	2.563000	0.772213	-0.198993
C	4.938426	-0.134920	-0.025830
H	-3.147320	2.300159	0.491861
H	-4.569485	1.568147	1.193955
H	-3.319775	-1.905251	1.439351
H	-2.957468	-0.775903	2.739268
H	-4.557767	-0.781058	1.993241
H	-1.084227	1.000327	0.986003
H	-3.372369	3.005056	2.818456
H	-1.939832	2.003129	2.732623
H	-3.430304	1.349652	3.397638
H	-3.680303	0.157914	-2.680581
H	-2.221068	-0.636874	-2.079380
H	0.551356	1.456528	-0.365550
H	1.090714	-2.686830	0.583194
H	5.392751	-0.456135	0.911588
H	5.356140	-0.762676	-0.813707
H	5.244020	0.888962	-0.214971

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	1.789297
Cl2	C18	1.728595
Cl3	C19	1.731183
O4	C10	1.200698
O5	C12	1.216325
N6	H26	1.005237
N6	C12	1.349162
N6	C7	1.451689
C7	C9	1.532888
C7	C10	1.536761
C7	C8	1.546562
C8	C11	1.524296
C8	H21	1.092125
C8	H22	1.091289
C9	H23	1.086592
C9	H25	1.088337
C9	H24	1.088907
C10	C13	1.522883
C11	H27	1.089691
C11	H28	1.091799
C11	H29	1.088786
C12	C14	1.496342
C13	H30	1.087325
C13	H31	1.089353
C14	C16	1.387519
C14	C15	1.386851
C15	H32	1.082159
C15	C19	1.386343
C16	C18	1.380945
C16	H33	1.080981
C17	C20	1.495831
C17	C19	1.394294
C17	C18	1.398244
C20	H34	1.090111
C20	H36	1.085125
C20	H35	1.090556

Total SCF energy

	Value	Units
Total Energy	-2129.06017302	Eh
Nuclear Repulsion	1994.60065734	Eh
Electronic Energy	-4123.66083037	Eh
One Electron Energy	-6891.10575515	Eh
Two Electron Energy	2767.44492479	Eh
Potential Energy	-4252.89029480	Eh
Kinetic Energy	2123.83012178	Eh
Virial Ratio	2.00246256
Dispersion correction	-0.020780411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.40718	22.96965	0.56247
y	3.74783	-2.70580	1.04203
z	15.02956	-14.30423	0.72533
μ [Debye]			3.52963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.06017302	Eh
Final Single Point Energy	-2129.08095343
Nuclear Repulsion	1994.60065734	Eh
Dispersion correction	-0.020780411	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License