zoxamide_CONF63_gas

Title:	zoxamide_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396441
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_CONF63_gas
Cl	-4.218140	2.734136	-0.717034
Cl	3.536136	-1.398781	2.634484
Cl	4.095797	0.756140	-2.299939
O	-4.553323	-0.204224	-0.909409
O	-0.957709	-0.588275	-1.624661
N	-1.336343	-0.532212	0.592486
C	-2.760589	-0.822002	0.519224
C	-3.360981	-0.602221	1.924211
C	-2.994460	-2.276087	0.105302
C	-3.503689	0.126919	-0.437823
C	-3.295389	0.810421	2.493077
C	-0.525314	-0.545615	-0.489597
C	-2.928949	1.512775	-0.692603
C	0.944457	-0.468522	-0.221903
C	1.758288	0.029493	-1.230267
C	1.523258	-0.905936	0.960059
C	3.743070	-0.302769	0.155300
C	2.895810	-0.820046	1.134212
C	3.121450	0.112693	-1.026565
C	5.225591	-0.191102	0.316200
H	-4.402255	-0.924538	1.882598
H	-2.859913	-1.299514	2.604508
H	-2.502027	-2.940615	0.816220
H	-4.056276	-2.511322	0.097527
H	-2.599842	-2.478741	-0.888024
H	-0.931124	-0.416443	1.505539
H	-3.679997	0.813401	3.512345
H	-3.900666	1.515911	1.923775
H	-2.278824	1.205797	2.537448
H	-2.442378	1.509200	-1.667681
H	-2.195095	1.807350	0.053103
H	1.323533	0.347892	-2.167254
H	0.932707	-1.356278	1.746755
H	5.547660	0.844216	0.201755
H	5.560847	-0.542757	1.286393
H	5.740749	-0.771176	-0.449960

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	1.776044
Cl2	C18	1.730829
Cl3	C19	1.727674
O4	C10	1.197406
O5	C12	1.215383
N6	C12	1.352350
N6	H26	1.005620
N6	C7	1.455274
C7	C10	1.539022
C7	C8	1.543620
C7	C9	1.529833
C8	H22	1.095487
C8	H21	1.090812
C8	C11	1.524293
C9	H25	1.087883
C9	H24	1.087589
C9	H23	1.090638
C10	C13	1.521787
C11	H28	1.090037
C11	H29	1.091648
C11	H27	1.089422
C12	C14	1.495938
C13	H30	1.089744
C13	H31	1.086919
C14	C15	1.388214
C14	C16	1.386858
C15	C19	1.380807
C15	H32	1.080895
C16	C18	1.386220
C16	H33	1.081873
C17	C20	1.495402
C17	C19	1.398508
C17	C18	1.394164
C20	H34	1.090280
C20	H36	1.090355
C20	H35	1.085049

Total SCF energy

	Value	Units
Total Energy	-2129.05989854	Eh
Nuclear Repulsion	1948.95683512	Eh
Electronic Energy	-4078.01673366	Eh
One Electron Energy	-6799.55465138	Eh
Two Electron Energy	2721.53791772	Eh
Potential Energy	-4252.88623581	Eh
Kinetic Energy	2123.82633728	Eh
Virial Ratio	2.00246421
Dispersion correction	-0.019842178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.60647	17.99082	1.38436
y	-7.58768	7.25553	-0.33214
z	12.36183	-10.61707	1.74477
μ [Debye]			5.72383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.05989854	Eh
Final Single Point Energy	-2129.07974071
Nuclear Repulsion	1948.95683512	Eh
Dispersion correction	-0.019842178	Eh

Report data

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