zoxamide_CONF13_gas

Title:	zoxamide_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396459
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_CONF13_gas
Cl	-2.332426	-2.598917	0.102896
Cl	3.673319	-0.452692	-2.706279
Cl	3.362673	0.319614	2.642760
O	-4.805816	0.128653	-0.863657
O	-1.250496	0.994255	-1.523762
N	-1.577436	0.356207	0.615461
C	-3.011535	0.575253	0.637282
C	-3.352219	2.072510	0.476915
C	-3.541248	0.062034	1.983004
C	-3.733980	-0.228082	-0.456203
C	-2.586365	2.989580	1.418670
C	-0.800861	0.616319	-0.458561
C	-3.136767	-1.496577	-1.052457
C	0.663947	0.387337	-0.267023
C	1.279564	0.454117	0.975240
C	1.430799	0.121569	-1.390324
C	3.439904	-0.087227	-0.024952
C	2.787481	-0.116206	-1.259574
C	2.638444	0.218942	1.075888
C	4.901591	-0.352901	0.148008
H	-3.167231	2.379454	-0.551989
H	-4.423558	2.190677	0.640102
H	-4.616623	0.218456	2.044471
H	-3.345995	-1.000148	2.125209
H	-3.078020	0.606466	2.806567
H	-1.180702	-0.174652	1.371581
H	-1.512403	2.965818	1.234882
H	-2.751947	2.752335	2.470350
H	-2.912753	4.018997	1.272081
H	-2.409318	-1.222801	-1.815447
H	-3.942290	-2.053210	-1.525719
H	0.726958	0.720366	1.866211
H	0.964905	0.098349	-2.365071
H	5.378869	-0.634745	-0.784675
H	5.412131	0.529728	0.534713
H	5.064473	-1.155991	0.866813

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	1.788004
Cl2	C18	1.729418
Cl3	C19	1.729084
O4	C10	1.200879
O5	C12	1.216413
N6	C7	1.450895
N6	C12	1.350648
N6	H26	1.005448
C7	C8	1.543879
C7	C10	1.537200
C7	C9	1.534587
C8	H21	1.089531
C8	H22	1.090120
C8	C11	1.521332
C9	H24	1.089301
C9	H23	1.088429
C9	H25	1.090524
C10	C13	1.523569
C11	H27	1.089833
C11	H29	1.089824
C11	H28	1.090749
C12	C14	1.494919
C13	H30	1.089169
C13	H31	1.087513
C14	C16	1.385821
C14	C15	1.388042
C15	C19	1.382748
C15	H32	1.081708
C16	H33	1.080615
C16	C18	1.383553
C17	C20	1.495669
C17	C18	1.396706
C17	C19	1.395681
C20	H36	1.090030
C20	H34	1.084955
C20	H35	1.090516

Total SCF energy

	Value	Units
Total Energy	-2129.06096411	Eh
Nuclear Repulsion	1993.29980349	Eh
Electronic Energy	-4122.36076761	Eh
One Electron Energy	-6888.52824698	Eh
Two Electron Energy	2766.16747938	Eh
Potential Energy	-4252.90377308	Eh
Kinetic Energy	2123.84280897	Eh
Virial Ratio	2.00245694
Dispersion correction	-0.020697574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.08309	21.68183	0.59874
y	13.32180	-13.53440	-0.21259
z	9.35150	-8.17951	1.17198
μ [Debye]			3.38854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.06096411	Eh
Final Single Point Energy	-2129.08166169
Nuclear Repulsion	1993.29980349	Eh
Dispersion correction	-0.020697574	Eh

Report data

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