pyriftalid_CONF20_water

Title:	pyriftalid_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429468
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_CONF20_water
S	0.541908	1.289973	-1.110448
O	-3.270533	-1.224329	-1.880470
O	-1.281963	-0.802807	-2.775319
O	1.630463	-1.496283	2.845766
O	5.036624	-0.259034	-0.056651
N	1.152516	-0.229287	0.999706
N	2.885051	0.416013	-0.473339
C	-4.069658	-0.839196	-0.747005
C	-3.195537	0.135559	-0.026138
C	-2.003039	0.264618	-0.713357
C	-0.999343	1.114072	-0.259678
C	-2.078279	-0.610286	-1.894786
C	-5.391605	-0.267794	-1.207196
C	-3.437259	0.846330	1.135010
C	-1.246254	1.849312	0.890632
C	-2.447393	1.708952	1.581972
C	1.630574	0.382008	-0.060121
C	2.039937	-0.870918	1.751371
C	3.756599	-0.239157	0.283595
C	3.389936	-0.915772	1.439973
C	0.249150	-1.431716	3.196051
C	5.450996	0.419495	-1.239334
H	-4.234634	-1.736284	-0.144498
H	-5.956993	-1.004547	-1.776849
H	-5.986721	0.007496	-0.336954
H	-5.247440	0.621858	-1.819922
H	-4.367511	0.741733	1.677432
H	-0.493366	2.530860	1.263034
H	-2.605832	2.287763	2.481794
H	4.108493	-1.438694	2.054207
H	0.158599	-1.978878	4.130492
H	-0.381284	-1.903207	2.442400
H	-0.082427	-0.404606	3.348369
H	6.524470	0.264174	-1.304100
H	5.247548	1.488572	-1.185104
H	4.976466	0.006576	-2.129188

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	1.764307
S1	C11	1.769239
O2	C12	1.341165
O2	C8	1.439330
O3	C12	1.202714
O4	C21	1.426497
O4	C18	1.325312
O5	C19	1.324623
O5	C22	1.425077
N6	C17	1.313565
N6	C18	1.328234
N7	C19	1.327325
N7	C17	1.321218
C8	C13	1.511893
C8	C9	1.494618
C8	H23	1.093160
C9	C10	1.382381
C9	C14	1.382711
C10	C11	1.390972
C10	C12	1.472037
C11	C15	1.387356
C13	H25	1.089619
C13	H24	1.089483
C13	H26	1.089815
C14	H27	1.081911
C14	C16	1.386985
C15	H28	1.081680
C15	C16	1.392978
C16	H29	1.081575
C18	C20	1.386174
C19	C20	1.389050
C20	H30	1.080303
C21	H32	1.089835
C21	H31	1.086630
C21	H33	1.090000
C22	H34	1.086584
C22	H35	1.089614
C22	H36	1.089734

Solvation input


CPCM Dielectric	-0.04113404Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1388.75398249	Eh
Nuclear Repulsion	1937.56601327	Eh
Electronic Energy	-3326.31999575	Eh
One Electron Energy	-5751.77642682	Eh
Two Electron Energy	2425.45643107	Eh
Potential Energy	-2772.79916529	Eh
Kinetic Energy	1384.04518280	Eh
Virial Ratio	2.00340220
Dispersion correction	-0.016629775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.74767	5.76038	-1.98729
y	-0.63948	1.34011	0.70063
z	8.15841	-5.07120	3.08721
μ [Debye]			9.50071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.75398249	Eh
Final Single Point Energy	-1388.77061226
CPCM Dielectric	-0.04113404	Eh
Nuclear Repulsion	1937.56601327	Eh
Dispersion correction	-0.016629775	Eh

Report data

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