zoxamide_CONF40_gas

Title:	zoxamide_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396446
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_gas
Cl	-5.353996	1.228339	-2.318920
Cl	4.561800	-2.280205	1.500744
Cl	3.254781	2.109335	-1.385574
O	-2.566857	0.674154	-1.773282
O	-0.577013	-1.348413	2.118045
N	-1.234243	-0.328523	0.198629
C	-2.670157	-0.400617	0.368100
C	-3.128325	0.440827	1.580054
C	-3.154843	-1.850641	0.510129
C	-3.259168	0.201483	-0.914328
C	-2.807961	1.924137	1.475927
C	-0.314154	-0.769275	1.082372
C	-4.767992	0.142221	-1.057073
C	1.109439	-0.506731	0.691619
C	1.489057	0.562355	-0.108690
C	2.082146	-1.358168	1.191569
C	3.833572	-0.100786	0.052434
C	3.410717	-1.157380	0.861641
C	2.826736	0.749991	-0.406008
C	5.263319	0.143918	-0.313009
H	-4.202646	0.299572	1.724977
H	-2.656188	0.016170	2.466256
H	-4.238928	-1.899860	0.617427
H	-2.866340	-2.449739	-0.354145
H	-2.717715	-2.301956	1.396915
H	-0.927408	0.046339	-0.686126
H	-3.340965	2.414200	0.658721
H	-1.742434	2.094140	1.324532
H	-3.089702	2.435782	2.395358
H	-5.267908	0.387721	-0.121211
H	-5.055772	-0.877851	-1.318930
H	0.767557	1.278723	-0.479080
H	1.797805	-2.176545	1.837786
H	5.923863	-0.616471	0.090650
H	5.388068	0.159328	-1.395889
H	5.596984	1.112621	0.060583

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	1.765024
Cl2	C18	1.730370
Cl3	C19	1.729332
O4	C10	1.200214
O5	C12	1.215366
N6	C12	1.349751
N6	H26	1.008693
N6	C7	1.447676
C7	C9	1.535468
C7	C10	1.534301
C7	C8	1.544920
C8	H21	1.093216
C8	C11	1.521080
C8	H22	1.090230
C9	H25	1.086810
C9	H23	1.090493
C9	H24	1.090469
C10	C13	1.516719
C11	H28	1.089573
C11	H29	1.089271
C11	H27	1.091824
C12	C14	1.499411
C13	H31	1.091757
C13	H30	1.089047
C14	C16	1.386021
C14	C15	1.388362
C15	C19	1.383109
C15	H32	1.082097
C16	H33	1.080827
C16	C18	1.383571
C17	C19	1.395604
C17	C20	1.495863
C17	C18	1.396429
C20	H36	1.090545
C20	H35	1.090151
C20	H34	1.085104

Total SCF energy

	Value	Units
Total Energy	-2129.06367359	Eh
Nuclear Repulsion	1926.87880038	Eh
Electronic Energy	-4055.94247397	Eh
One Electron Energy	-6755.72904747	Eh
Two Electron Energy	2699.78657350	Eh
Potential Energy	-4252.90534724	Eh
Kinetic Energy	2123.84167365	Eh
Virial Ratio	2.00245875
Dispersion correction	-0.019284202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.02435	18.38954	-0.63481
y	-1.44709	1.27173	-0.17536
z	10.71692	-10.57092	0.14600
μ [Debye]			1.71463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.06367359	Eh
Final Single Point Energy	-2129.08295779
Nuclear Repulsion	1926.87880038	Eh
Dispersion correction	-0.019284202	Eh

Report data

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