zoxamide_CONF103_water

Title:	zoxamide_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/274158
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16Cl3NO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

36
zoxamide_CONF103_water
Cl	-3.592500	-0.557515	-2.801940
Cl	3.828039	-2.828890	-0.201941
Cl	3.691711	2.551994	0.389306
O	-4.271688	-0.954226	0.020652
O	-1.181892	-1.366871	-0.134783
N	-1.318254	0.655591	0.821547
C	-2.751984	0.570161	1.074461
C	-3.267359	2.020830	1.194362
C	-3.009173	-0.213255	2.356632
C	-3.452089	-0.082260	-0.121666
C	-4.767923	2.158343	1.392992
C	-0.624117	-0.360139	0.295181
C	-3.204002	0.555530	-1.474223
C	0.862148	-0.228609	0.236667
C	1.526972	0.987860	0.334828
C	1.600915	-1.390042	0.059466
C	3.691520	-0.133500	0.121805
C	2.982268	-1.330483	0.010958
C	2.907647	1.012741	0.274342
C	5.181428	-0.040544	0.079703
H	-2.747000	2.476823	2.041403
H	-2.961968	2.584056	0.308996
H	-4.069380	-0.285591	2.590523
H	-2.607880	-1.224352	2.298426
H	-2.521770	0.296927	3.188178
H	-0.837384	1.422022	1.270129
H	-5.111477	1.663028	2.300384
H	-5.340275	1.758996	0.554342
H	-5.026952	3.213033	1.481813
H	-2.186549	0.914213	-1.603478
H	-3.866943	1.419835	-1.558470
H	0.994374	1.923691	0.435891
H	1.103772	-2.345477	-0.029802
H	5.510008	0.528794	-0.790937
H	5.561948	0.472779	0.962963
H	5.655121	-1.016084	0.034463

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	1.775565
Cl2	C18	1.733747
Cl3	C19	1.731263
O4	C10	1.205123
O5	C12	1.228614
N6	C7	1.458371
N6	C12	1.338131
N6	H26	1.009890
C7	C8	1.544159
C7	C10	1.531835
C7	C9	1.524418
C8	C11	1.519887
C8	H21	1.093701
C8	H22	1.092868
C9	H25	1.090558
C9	H24	1.089376
C9	H23	1.088107
C10	C13	1.515828
C11	H28	1.091054
C11	H29	1.089659
C11	H27	1.089370
C12	C14	1.493221
C13	H31	1.092525
C13	H30	1.086541
C14	C15	1.389757
C14	C16	1.387841
C15	C19	1.382223
C15	H32	1.081505
C16	C18	1.383487
C16	H33	1.080729
C17	C20	1.493399
C17	C19	1.396994
C17	C18	1.395741
C20	H34	1.090928
C20	H35	1.090158
C20	H36	1.085408

Solvation input


CPCM Dielectric	-0.05037029Eh
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	-2129.08023329	Eh
Nuclear Repulsion	1950.95821331	Eh
Electronic Energy	-4080.03844661	Eh
One Electron Energy	-6804.01285023	Eh
Two Electron Energy	2723.97440363	Eh
Potential Energy	-4252.85331676	Eh
Kinetic Energy	2123.77308347	Eh
Virial Ratio	2.00249893
Dispersion correction	-0.019406991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.24532	23.67194	1.42662
y	14.07995	-10.31236	3.76759
z	16.14135	-14.38371	1.75765
μ [Debye]			11.17216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.08023329	Eh
CPCM Dielectric	-0.05037029	Eh
Nuclear Repulsion	1950.95821331	Eh
Dispersion correction	-0.019406991	Eh

Report data

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