pyriftalid_CONF19_water

Title:	pyriftalid_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429470
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_CONF19_water
S	0.504524	1.296457	-1.008316
O	-3.299909	-1.119573	-2.059701
O	-1.294675	-0.620325	-2.880077
O	1.718861	-1.714603	2.740747
O	5.080314	0.019785	0.050631
N	1.182142	-0.333232	0.996279
N	2.892493	0.566624	-0.365817
C	-4.113243	-0.842272	-0.905862
C	-3.239151	0.038037	-0.071368
C	-2.037805	0.229979	-0.728854
C	-1.032438	1.016748	-0.177592
C	-2.103486	-0.515002	-1.996462
C	-5.419050	-0.204109	-1.324680
C	-3.486291	0.619630	1.158382
C	-1.282851	1.621692	1.046005
C	-2.490871	1.415586	1.707391
C	1.635266	0.401996	0.006141
C	2.101172	-0.967307	1.715544
C	3.795613	-0.085673	0.355265
C	3.456850	-0.883871	1.440200
C	0.333308	-1.776386	3.067067
C	5.467671	0.830938	-1.054287
H	-4.303491	-1.794808	-0.404607
H	-5.982691	-0.865939	-1.981453
H	-6.027087	-0.016959	-0.440060
H	-5.251779	0.744964	-1.833670
H	-4.423187	0.466757	1.677984
H	-0.530401	2.255752	1.495407
H	-2.653476	1.893458	2.664174
H	4.199810	-1.402117	2.029075
H	0.268574	-2.402692	3.952716
H	-0.252103	-2.228222	2.266454
H	-0.074026	-0.791287	3.295884
H	5.179072	1.872273	-0.913474
H	5.049480	0.463899	-1.991316
H	6.551477	0.765448	-1.099343

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	1.762884
S1	C11	1.769348
O2	C12	1.341989
O2	C8	1.438663
O3	C12	1.202516
O4	C21	1.424801
O4	C18	1.325011
O5	C19	1.324530
O5	C22	1.424380
N6	C18	1.328160
N6	C17	1.313870
N7	C19	1.327056
N7	C17	1.321391
C8	C13	1.512545
C8	C9	1.495112
C8	H23	1.093058
C9	C10	1.382882
C9	C14	1.382611
C10	C11	1.390560
C10	C12	1.471781
C11	C15	1.387751
C13	H25	1.089627
C13	H24	1.089523
C13	H26	1.089858
C14	H27	1.082188
C14	C16	1.387738
C15	H28	1.081746
C15	C16	1.392560
C16	H29	1.081774
C18	C20	1.385871
C19	C20	1.388872
C20	H30	1.080436
C21	H32	1.089882
C21	H31	1.086657
C21	H33	1.090274
C22	H34	1.089723
C22	H36	1.086717
C22	H35	1.089782

Solvation input


CPCM Dielectric	-0.04089512Eh
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	-1388.75401186	Eh
Nuclear Repulsion	1932.73344559	Eh
Electronic Energy	-3321.48745745	Eh
One Electron Energy	-5742.08000769	Eh
Two Electron Energy	2420.59255024	Eh
Potential Energy	-2772.80020825	Eh
Kinetic Energy	1384.04619639	Eh
Virial Ratio	2.00340149
Dispersion correction	-0.016489072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.66325	5.68830	-1.97496
y	-1.04749	1.47025	0.42275
z	8.10483	-4.97637	3.12846
μ [Debye]			9.46507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.75401186	Eh
Final Single Point Energy	-1388.77050093
CPCM Dielectric	-0.04089512	Eh
Nuclear Repulsion	1932.73344559	Eh
Dispersion correction	-0.016489072	Eh

Report data

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