pyriftalid_CONF18_gas

Title:	pyriftalid_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429494
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14N2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
pyriftalid_CONF18_gas
S	0.499668	1.279530	-1.002924
O	-3.308070	-1.123728	-2.056412
O	-1.284662	-0.630944	-2.860610
O	1.738823	-1.675677	2.771667
O	5.081514	0.056720	0.040155
N	1.199256	-0.304847	1.029675
N	2.894426	0.578780	-0.355284
C	-4.114104	-0.838275	-0.917993
C	-3.238002	0.023796	-0.059431
C	-2.034881	0.211425	-0.712973
C	-1.021265	0.977122	-0.153932
C	-2.094968	-0.528770	-1.995298
C	-5.406879	-0.169747	-1.344854
C	-3.478362	0.588735	1.177830
C	-1.263661	1.558742	1.084800
C	-2.470669	1.359371	1.743360
C	1.640467	0.414473	0.021402
C	2.122851	-0.934970	1.743222
C	3.804279	-0.060352	0.364368
C	3.477648	-0.854691	1.457782
C	0.349740	-1.761184	3.045731
C	5.414362	0.855305	-1.084939
H	-4.335951	-1.787753	-0.418611
H	-5.963708	-0.805373	-2.032144
H	-6.037064	0.016579	-0.475030
H	-5.210946	0.784092	-1.833707
H	-4.418565	0.445610	1.695317
H	-0.498314	2.172938	1.538933
H	-2.628140	1.824460	2.707677
H	4.224709	-1.372286	2.039955
H	-0.080194	-0.786014	3.278103
H	0.261328	-2.413512	3.910814
H	-0.204420	-2.186200	2.208327
H	6.496465	0.801780	-1.172093
H	5.109874	1.893367	-0.949046
H	4.954879	0.478697	-1.999080

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.760395
S1	C11	1.767901
O2	C12	1.352526
O2	C8	1.423788
O3	C12	1.189874
O4	C21	1.418441
O4	C18	1.324320
O5	C19	1.322932
O5	C22	1.419282
N6	C18	1.326360
N6	C17	1.314801
N7	C19	1.324470
N7	C17	1.319584
C8	C13	1.516709
C8	C9	1.499283
C8	H23	1.095494
C9	C10	1.381963
C9	C14	1.381211
C10	C11	1.387889
C10	C12	1.481842
C11	C15	1.389782
C13	H25	1.090158
C13	H24	1.089241
C13	H26	1.089576
C14	H27	1.082709
C14	C16	1.388938
C15	H28	1.081309
C15	C16	1.389359
C16	H29	1.082133
C18	C20	1.386865
C19	C20	1.390402
C20	H30	1.079319
C21	H33	1.090402
C21	H32	1.087068
C21	H31	1.090778
C22	H35	1.090299
C22	H34	1.086926
C22	H36	1.090235

Total SCF energy

	Value	Units
Total Energy	-1388.73592534	Eh
Nuclear Repulsion	1936.34285472	Eh
Electronic Energy	-3325.07878007	Eh
One Electron Energy	-5748.33924173	Eh
Two Electron Energy	2423.26046167	Eh
Potential Energy	-2772.85747331	Eh
Kinetic Energy	1384.12154797	Eh
Virial Ratio	2.00333379
Dispersion correction	-0.016599217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.80505	6.67379	-1.13127
y	-0.96314	1.26781	0.30467
z	7.78287	-5.92604	1.85683
μ [Debye]			5.58063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.73592534	Eh
Final Single Point Energy	-1388.75252456
Nuclear Repulsion	1936.34285472	Eh
Dispersion correction	-0.016599217	Eh

Report data

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