zoxamide_CONF40_octanol

Title:	zoxamide_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396433
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_CONF40_octanol
Cl	-5.357043	1.212910	-2.323231
Cl	4.560332	-2.298179	1.482427
Cl	3.275760	2.129592	-1.361147
O	-2.575505	0.695032	-1.756426
O	-0.561572	-1.307557	2.142834
N	-1.233375	-0.344681	0.198942
C	-2.675165	-0.408195	0.371752
C	-3.132420	0.441760	1.577855
C	-3.167510	-1.853430	0.513037
C	-3.267693	0.199531	-0.904942
C	-2.815003	1.924173	1.464205
C	-0.311144	-0.751315	1.082850
C	-4.770878	0.127981	-1.048862
C	1.114128	-0.497425	0.687793
C	1.500224	0.579863	-0.099721
C	2.083765	-1.360768	1.177010
C	3.846048	-0.098823	0.053390
C	3.413547	-1.160629	0.850160
C	2.839781	0.760211	-0.393569
C	5.275505	0.138840	-0.312746
H	-4.206240	0.302570	1.715164
H	-2.667509	0.025848	2.471246
H	-4.250989	-1.889993	0.622561
H	-2.889082	-2.453747	-0.354161
H	-2.739233	-2.313703	1.400372
H	-0.919212	0.032588	-0.683960
H	-3.364167	2.405617	0.652167
H	-1.751627	2.104405	1.302945
H	-3.094140	2.436515	2.385004
H	-5.281626	0.376887	-0.120338
H	-5.052985	-0.892674	-1.313962
H	0.779691	1.299770	-0.465686
H	1.803194	-2.194834	1.805461
H	5.935785	-0.626663	0.083094
H	5.400984	0.155060	-1.395984
H	5.620506	1.101642	0.066648

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	1.773324
Cl2	C18	1.734617
Cl3	C19	1.732481
O4	C10	1.204023
O5	C12	1.222982
N6	C12	1.340580
N6	H26	1.010221
N6	C7	1.453498
C7	C9	1.533320
C7	C10	1.533091
C7	C8	1.544730
C8	H21	1.091475
C8	C11	1.520269
C8	H22	1.089620
C9	H25	1.087491
C9	H23	1.089614
C9	H24	1.090841
C10	C13	1.511753
C11	H28	1.090531
C11	H29	1.090084
C11	H27	1.092142
C12	C14	1.500643
C13	H31	1.091604
C13	H30	1.088565
C14	C16	1.387404
C14	C15	1.389172
C15	C19	1.383215
C15	H32	1.082296
C16	H33	1.081359
C16	C18	1.383910
C17	C19	1.396526
C17	C20	1.494619
C17	C18	1.396185
C20	H36	1.090850
C20	H35	1.090602
C20	H34	1.085658

Solvation input


CPCM Dielectric	-0.02899849Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2129.08941472	Eh
Nuclear Repulsion	1925.18514756	Eh
Electronic Energy	-4054.27456228	Eh
One Electron Energy	-6752.26651519	Eh
Two Electron Energy	2697.99195291	Eh
Potential Energy	-4252.85799323	Eh
Kinetic Energy	2123.76857851	Eh
Virial Ratio	2.00250537
Dispersion correction	-0.019297556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.11824	18.04094	-1.07731
y	-1.49419	1.24969	-0.24450
z	10.64695	-10.63939	0.00755
μ [Debye]			2.80800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.08941472	Eh
Final Single Point Energy	-2129.10871228
CPCM Dielectric	-0.02899849	Eh
Nuclear Repulsion	1925.18514756	Eh
Dispersion correction	-0.019297556	Eh

Report data

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