zoxamide_CONF36_gas

Title:	zoxamide_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396448
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_CONF36_gas
Cl	-5.311180	-1.696382	-1.238641
Cl	3.200376	-2.334315	-1.190059
Cl	4.587404	2.201249	1.423029
O	-2.606948	-2.022226	0.453290
O	-0.582165	2.353016	0.406412
N	-1.240646	0.181270	0.399598
C	-2.673786	0.374303	0.384784
C	-3.139282	1.122434	-0.882584
C	-3.143009	1.115463	1.649125
C	-3.281270	-1.027598	0.401472
C	-2.591702	0.562613	-2.185991
C	-0.319731	1.167045	0.366682
C	-4.797482	-1.148823	0.378405
C	1.101018	0.696610	0.281016
C	2.089175	1.519978	0.797598
C	1.461825	-0.496813	-0.329641
C	3.819734	-0.066741	0.138349
C	2.796841	-0.851968	-0.395558
C	3.415231	1.130277	0.733771
C	5.246357	-0.506876	0.044945
H	-4.232085	1.120430	-0.911200
H	-2.845733	2.167178	-0.776996
H	-2.664413	2.090728	1.691663
H	-4.220265	1.280821	1.647834
H	-2.878811	0.565390	2.552891
H	-0.935913	-0.777144	0.477413
H	-3.000746	1.120552	-3.027668
H	-2.856140	-0.484198	-2.335543
H	-1.507479	0.648082	-2.240014
H	-5.312562	-0.216759	0.591966
H	-5.106301	-1.902953	1.100595
H	1.819279	2.464219	1.249137
H	0.726054	-1.142307	-0.790942
H	5.377005	-1.493795	0.488870
H	5.558339	-0.582142	-0.997394
H	5.919289	0.180173	0.547470

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	1.782847
Cl2	C18	1.729574
Cl3	C19	1.730909
O4	C10	1.202780
O5	C12	1.215310
N6	C12	1.349415
N6	H26	1.008700
N6	C7	1.446157
C7	C10	1.527953
C7	C9	1.538846
C7	C8	1.543570
C8	H22	1.090326
C8	H21	1.093179
C8	C11	1.520563
C9	H25	1.090492
C9	H23	1.087201
C9	H24	1.089874
C10	C13	1.521225
C11	H28	1.090003
C11	H27	1.089510
C11	H29	1.088927
C12	C14	1.499058
C13	H30	1.086121
C13	H31	1.088871
C14	C15	1.386090
C14	C16	1.388287
C15	C19	1.383606
C15	H32	1.080890
C16	C18	1.383021
C16	H33	1.082044
C17	C19	1.396783
C17	C20	1.495893
C17	C18	1.395689
C20	H34	1.090022
C20	H35	1.090627
C20	H36	1.085083

Total SCF energy

	Value	Units
Total Energy	-2129.06264161	Eh
Nuclear Repulsion	1940.80345707	Eh
Electronic Energy	-4069.86609868	Eh
One Electron Energy	-6783.63201801	Eh
Two Electron Energy	2713.76591933	Eh
Potential Energy	-4252.89722804	Eh
Kinetic Energy	2123.83458643	Eh
Virial Ratio	2.00246161
Dispersion correction	-0.019943412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.63506	17.90794	-0.72712
y	7.47725	-7.65531	-0.17807
z	0.69236	-0.25106	0.44129
μ [Debye]			2.20880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.06264161	Eh
Final Single Point Energy	-2129.08258502
Nuclear Repulsion	1940.80345707	Eh
Dispersion correction	-0.019943412	Eh

Report data

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