zoxamide_CONF37_gas

Title:	zoxamide_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396447
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_CONF37_gas
Cl	-5.393983	1.990583	0.164880
Cl	4.431367	-1.587987	2.084812
Cl	3.390725	1.623714	-2.147430
O	-2.548253	1.689985	-1.243767
O	-0.594120	-2.269377	0.681548
N	-1.219077	-0.310753	-0.279264
C	-2.652835	-0.502450	-0.278209
C	-3.221739	-0.691291	1.145955
C	-3.040076	-1.689625	-1.174549
C	-3.237404	0.770569	-0.888579
C	-2.756345	0.345417	2.156287
C	-0.312841	-1.194253	0.189947
C	-4.747599	0.859364	-1.050492
C	1.114262	-0.746110	0.080547
C	1.553082	0.155226	-0.880109
C	2.029917	-1.283427	0.971850
C	3.833836	0.026483	-0.016864
C	3.355707	-0.890000	0.922006
C	2.887171	0.516854	-0.917694
C	5.259633	0.472908	-0.091334
H	-4.313660	-0.689321	1.092643
H	-2.940093	-1.688566	1.483952
H	-2.719228	-1.530674	-2.204582
H	-2.562495	-2.593838	-0.804498
H	-4.115233	-1.867179	-1.171257
H	-0.912788	0.614085	-0.540412
H	-3.021584	1.362320	1.866412
H	-1.678311	0.307914	2.306156
H	-3.222890	0.155229	3.122250
H	-5.257578	-0.091058	-0.923824
H	-4.977383	1.259525	-2.036782
H	0.883287	0.559750	-1.627364
H	1.703214	-2.006841	1.705499
H	5.864969	0.039395	0.697982
H	5.702837	0.193549	-1.047773
H	5.328673	1.558012	-0.012639

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	1.781740
Cl2	C18	1.730996
Cl3	C19	1.729438
O4	C10	1.202669
O5	C12	1.215188
N6	C12	1.349813
N6	H26	1.008631
N6	C7	1.446517
C7	C8	1.545172
C7	C9	1.537129
C7	C10	1.528022
C8	H22	1.090011
C8	H21	1.093223
C8	C11	1.520568
C9	H24	1.087484
C9	H23	1.090494
C9	H25	1.089724
C10	C13	1.521443
C11	H29	1.089459
C11	H28	1.089048
C11	H27	1.090170
C12	C14	1.499808
C13	H31	1.088897
C13	H30	1.086014
C14	C16	1.386202
C14	C15	1.388463
C15	H32	1.081968
C15	C19	1.382744
C16	C18	1.383831
C16	H33	1.080881
C17	C18	1.396433
C17	C20	1.495907
C17	C19	1.395755
C20	H34	1.085074
C20	H36	1.090142
C20	H35	1.090526

Total SCF energy

	Value	Units
Total Energy	-2129.06285720	Eh
Nuclear Repulsion	1937.98207711	Eh
Electronic Energy	-4067.04493431	Eh
One Electron Energy	-6777.99194989	Eh
Two Electron Energy	2710.94701558	Eh
Potential Energy	-4252.89736791	Eh
Kinetic Energy	2123.83451071	Eh
Virial Ratio	2.00246175
Dispersion correction	-0.019787521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.64945	17.96711	-0.68235
y	-7.12063	7.09645	-0.02418
z	1.81540	-2.34086	-0.52546
μ [Debye]			2.18992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.0628572	Eh
Final Single Point Energy	-2129.08264472
Nuclear Repulsion	1937.98207711	Eh
Dispersion correction	-0.019787521	Eh

Report data

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