zoxamide_CONF63_water

Title:	zoxamide_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396409
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_water
Cl	-4.049781	2.731180	-1.167090
Cl	3.521710	-1.433956	2.610646
Cl	4.049408	0.862782	-2.263318
O	-4.581647	-0.104859	-0.874243
O	-0.951281	-0.833686	-1.671151
N	-1.344994	-0.568392	0.535606
C	-2.778227	-0.818239	0.502866
C	-3.328172	-0.599981	1.932682
C	-3.083071	-2.260484	0.095202
C	-3.502553	0.170608	-0.413629
C	-3.215006	0.797887	2.524381
C	-0.535931	-0.673350	-0.527773
C	-2.854908	1.518159	-0.653098
C	0.927207	-0.543973	-0.255266
C	1.730804	0.007754	-1.244667
C	1.505082	-0.980152	0.928418
C	3.712735	-0.274714	0.160491
C	2.871581	-0.846204	1.115234
C	3.086430	0.142284	-1.017785
C	5.185316	-0.104313	0.343967
H	-4.375054	-0.905839	1.926272
H	-2.804413	-1.312824	2.575625
H	-2.543088	-2.939860	0.754074
H	-4.144677	-2.475674	0.199085
H	-2.794221	-2.477724	-0.930699
H	-0.935469	-0.379132	1.438355
H	-3.534887	0.770282	3.565661
H	-3.853881	1.521525	2.016796
H	-2.194049	1.182605	2.516560
H	-2.114632	1.426676	-1.448002
H	-2.345717	1.893344	0.231126
H	1.300061	0.346055	-2.177041
H	0.912732	-1.447727	1.703835
H	5.467899	0.944139	0.244841
H	5.523547	-0.446723	1.316717
H	5.737271	-0.660284	-0.414733

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	1.778575
Cl2	C18	1.733314
Cl3	C19	1.731415
O4	C10	1.205193
O5	C12	1.227003
N6	C12	1.340289
N6	H26	1.009201
N6	C7	1.455216
C7	C10	1.530500
C7	C8	1.547401
C7	C9	1.529441
C8	H22	1.093547
C8	H21	1.090666
C8	C11	1.522153
C9	H25	1.087704
C9	H24	1.088166
C9	H23	1.089608
C10	C13	1.514161
C11	H28	1.090622
C11	H29	1.091065
C11	H27	1.089656
C12	C14	1.493911
C13	H31	1.087148
C13	H30	1.090069
C14	C16	1.387552
C14	C15	1.388915
C15	C19	1.381049
C15	H32	1.081346
C16	C18	1.385699
C16	H33	1.082024
C17	C20	1.493718
C17	C19	1.398027
C17	C18	1.394875
C20	H35	1.085305
C20	H34	1.090381
C20	H36	1.090589

Solvation input


CPCM Dielectric	-0.04340086Eh
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	-2129.07932746	Eh
Nuclear Repulsion	1947.79164709	Eh
Electronic Energy	-4076.87097455	Eh
One Electron Energy	-6796.79600060	Eh
Two Electron Energy	2719.92502606	Eh
Potential Energy	-4252.84673599	Eh
Kinetic Energy	2123.76740854	Eh
Virial Ratio	2.00250118
Dispersion correction	-0.019757958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.77275	18.65782	1.88507
y	-7.40615	7.19930	-0.20685
z	13.96851	-10.74560	3.22291
μ [Debye]			9.50491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.07932746	Eh
Final Single Point Energy	-2129.09908542
CPCM Dielectric	-0.04340086	Eh
Nuclear Repulsion	1947.79164709	Eh
Dispersion correction	-0.019757958	Eh

Report data

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