zoxamide_CONF35_water

Title:	zoxamide_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396415
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_CONF35_water
Cl	-4.289678	2.185764	1.656637
Cl	3.543072	-1.512734	2.269180
Cl	4.200184	0.805697	-2.579531
O	-4.096209	0.917337	-1.159952
O	-0.917402	0.898250	-1.412367
N	-1.287467	-0.686395	0.128239
C	-2.723175	-0.739224	-0.111560
C	-3.366586	-1.292939	1.179781
C	-3.018956	-1.629569	-1.312568
C	-3.266330	0.673901	-0.318500
C	-4.870749	-1.500873	1.125473
C	-0.475312	0.081337	-0.606912
C	-2.853782	1.748920	0.675324
C	0.994063	-0.084382	-0.414417
C	1.831538	0.379127	-1.421099
C	1.549579	-0.664933	0.717142
C	3.801388	-0.361091	-0.177960
C	2.925383	-0.790843	0.819535
C	3.197598	0.228655	-1.291833
C	5.286375	-0.496345	-0.096365
H	-2.881979	-2.250853	1.389556
H	-3.114158	-0.636958	2.016798
H	-2.651801	-2.636652	-1.113435
H	-4.084537	-1.700824	-1.520702
H	-2.526660	-1.260944	-2.212001
H	-0.905543	-1.424827	0.701085
H	-5.219417	-1.860039	2.093489
H	-5.156574	-2.244566	0.382743
H	-5.417430	-0.582485	0.910163
H	-2.534380	2.642510	0.142595
H	-2.071411	1.438915	1.361622
H	1.420343	0.843339	-2.306519
H	0.936091	-1.003682	1.540939
H	5.672431	-1.047913	-0.953930
H	5.763900	0.484422	-0.102673
H	5.606977	-1.014575	0.801657

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	1.793211
Cl2	C18	1.733245
Cl3	C19	1.730989
O4	C10	1.206649
O5	C12	1.229450
N6	H26	1.009604
N6	C12	1.337705
N6	C7	1.456555
C7	C10	1.527993
C7	C9	1.524015
C7	C8	1.545361
C8	H21	1.093823
C8	C11	1.519438
C8	H22	1.092991
C9	H23	1.090263
C9	H24	1.088053
C9	H25	1.089596
C10	C13	1.521035
C11	H28	1.089230
C11	H27	1.089782
C11	H29	1.090255
C12	C14	1.491167
C13	H30	1.088265
C13	H31	1.085915
C14	C15	1.389105
C14	C16	1.387827
C15	C19	1.380388
C15	H32	1.080992
C16	C18	1.385343
C16	H33	1.081554
C17	C19	1.397525
C17	C20	1.493365
C17	C18	1.395374
C20	H36	1.085261
C20	H34	1.090268
C20	H35	1.090859

Solvation input


CPCM Dielectric	-0.04179491Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2129.07870229	Eh
Nuclear Repulsion	1947.80784448	Eh
Electronic Energy	-4076.88654677	Eh
One Electron Energy	-6797.27391742	Eh
Two Electron Energy	2720.38737065	Eh
Potential Energy	-4252.85860839	Eh
Kinetic Energy	2123.77990610	Eh
Virial Ratio	2.00249498
Dispersion correction	-0.019861652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.65643	22.46216	1.80573
y	-13.65809	11.26230	-2.39579
z	1.20125	0.73519	1.93644
μ [Debye]			9.07613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.07870229	Eh
Final Single Point Energy	-2129.09856394
CPCM Dielectric	-0.04179491	Eh
Nuclear Repulsion	1947.80784448	Eh
Dispersion correction	-0.019861652	Eh

Report data

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