zoxamide_CONF14_gas

Title:	zoxamide_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396458
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_CONF14_gas
Cl	-2.048353	1.536923	-1.957005
Cl	3.944373	-2.886135	0.362902
Cl	3.098035	2.420762	-0.293994
O	-4.995013	0.093962	-0.361186
O	-1.261007	-2.006831	-0.215513
N	-1.566578	0.025967	0.743753
C	-3.007937	0.014729	0.925953
C	-3.382867	1.239601	1.784708
C	-3.467588	-1.241373	1.683357
C	-3.793184	0.087162	-0.396418
C	-3.074416	2.613479	1.205014
C	-0.813651	-0.956847	0.204239
C	-3.097186	0.103658	-1.747170
C	0.656741	-0.672900	0.158401
C	1.168999	0.604274	-0.014652
C	1.528975	-1.748194	0.252708
C	3.450715	-0.250199	0.068086
C	2.891087	-1.522690	0.218543
C	2.540775	0.798508	-0.059209
C	4.935077	-0.068387	0.037081
H	-4.451343	1.173520	1.989932
H	-2.881010	1.122239	2.750139
H	-4.529058	-1.168172	1.911413
H	-3.297662	-2.153398	1.118950
H	-2.917820	-1.313559	2.622242
H	-1.081099	0.828050	1.106312
H	-3.363419	3.382071	1.921033
H	-3.623337	2.803633	0.284243
H	-2.016745	2.767354	0.987241
H	-3.860268	0.145848	-2.520863
H	-2.488566	-0.787364	-1.887256
H	0.516979	1.453990	-0.168438
H	1.141918	-2.752340	0.353429
H	5.370420	-0.596781	-0.811767
H	5.217821	0.976650	-0.037141
H	5.392687	-0.479641	0.936877

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	1.788388
Cl2	C18	1.728940
Cl3	C19	1.731292
O4	C10	1.202365
O5	C12	1.216053
N6	H26	1.005224
N6	C12	1.350518
N6	C7	1.452873
C7	C9	1.537118
C7	C10	1.539651
C7	C8	1.542188
C8	H21	1.090011
C8	H22	1.094391
C8	C11	1.522737
C9	H24	1.085919
C9	H23	1.088157
C9	H25	1.090395
C10	C13	1.519611
C11	H28	1.088711
C11	H29	1.090766
C11	H27	1.089468
C12	C14	1.498259
C13	H30	1.087509
C13	H31	1.088100
C14	C16	1.387784
C14	C15	1.386913
C15	H32	1.082034
C15	C19	1.386175
C16	C18	1.381075
C16	H33	1.080864
C17	C20	1.495777
C17	C19	1.394267
C17	C18	1.398233
C20	H36	1.090032
C20	H35	1.085152
C20	H34	1.090535

Total SCF energy

	Value	Units
Total Energy	-2129.05925732	Eh
Nuclear Repulsion	2000.04004160	Eh
Electronic Energy	-4129.09929892	Eh
One Electron Energy	-6902.00343468	Eh
Two Electron Energy	2772.90413576	Eh
Potential Energy	-4252.88603421	Eh
Kinetic Energy	2123.82677689	Eh
Virial Ratio	2.00246370
Dispersion correction	-0.021198360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.51401	23.04160	0.52759
y	3.56267	-2.88390	0.67877
z	12.53862	-11.75450	0.78412
μ [Debye]			2.95760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.05925732	Eh
Final Single Point Energy	-2129.08045568
Nuclear Repulsion	2000.0400416	Eh
Dispersion correction	-0.021198360	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License