zoxamide_CONF79_water

Title:	zoxamide_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396404
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_CONF79_water
Cl	-5.290865	-0.168156	-2.314370
Cl	4.348886	-2.548478	-0.188005
Cl	3.475900	2.698995	0.819152
O	-2.657369	0.642377	-1.436172
O	-0.833950	-1.575991	-0.606371
N	-1.217150	0.127954	0.822881
C	-2.659702	-0.010127	0.873224
C	-3.226828	1.198559	1.654516
C	-3.061291	-1.290667	1.611114
C	-3.227868	0.065568	-0.546836
C	-2.928826	2.580046	1.091906
C	-0.417243	-0.658272	0.092830
C	-4.582557	-0.572776	-0.738135
C	1.047992	-0.373914	0.184386
C	1.552992	0.893021	0.441397
C	1.927972	-1.427893	-0.024629
C	3.843022	0.053334	0.319753
C	3.287903	-1.201790	0.055176
C	2.923837	1.086519	0.502870
C	5.324300	0.233315	0.390540
H	-4.306107	1.064768	1.746020
H	-2.828302	1.122060	2.670148
H	-4.139322	-1.340669	1.762770
H	-2.749612	-2.191850	1.087020
H	-2.597483	-1.291057	2.596954
H	-0.801903	0.810572	1.438542
H	-3.301152	3.334649	1.784459
H	-3.416523	2.758554	0.134133
H	-1.861253	2.763882	0.965887
H	-5.275431	-0.262169	0.043998
H	-4.481778	-1.657308	-0.674857
H	0.899142	1.745405	0.571541
H	1.555208	-2.420877	-0.234709
H	5.793386	-0.040532	-0.555125
H	5.606786	1.256759	0.615768
H	5.754760	-0.406760	1.161302

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	1.774805
Cl2	C18	1.731586
Cl3	C19	1.733461
O4	C10	1.203784
O5	C12	1.226676
N6	H26	1.008680
N6	C12	1.338274
N6	C7	1.450020
C7	C10	1.531376
C7	C9	1.531515
C7	C8	1.546923
C8	H22	1.093702
C8	H21	1.091383
C8	C11	1.521132
C9	H24	1.088094
C9	H23	1.089794
C9	H25	1.089495
C10	C13	1.509722
C11	H28	1.089515
C11	H29	1.090591
C11	H27	1.089808
C12	C14	1.495378
C13	H31	1.091041
C13	H30	1.090084
C14	C16	1.388857
C14	C15	1.387877
C15	H32	1.082135
C15	C19	1.385798
C16	C18	1.380907
C16	H33	1.081251
C17	C20	1.493850
C17	C19	1.394957
C17	C18	1.397675
C20	H34	1.090558
C20	H35	1.085340
C20	H36	1.090443

Solvation input


CPCM Dielectric	-0.04897531Eh
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	-2129.08053621	Eh
Nuclear Repulsion	1935.26595808	Eh
Electronic Energy	-4064.34649429	Eh
One Electron Energy	-6773.17315149	Eh
Two Electron Energy	2708.82665721	Eh
Potential Energy	-4252.85716284	Eh
Kinetic Energy	2123.77662663	Eh
Virial Ratio	2.00249740
Dispersion correction	-0.019094217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.55465	18.04453	-0.51012
y	4.98334	-4.21229	0.77105
z	16.23727	-12.62838	3.60888
μ [Debye]			9.46927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.08053621	Eh
Final Single Point Energy	-2129.09963043
CPCM Dielectric	-0.04897531	Eh
Nuclear Repulsion	1935.26595808	Eh
Dispersion correction	-0.019094217	Eh

Report data

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