pyributicarb_CONF116_water

Title:	pyributicarb_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378927
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF116_water
S	2.719607	-1.347831	0.931342
O	0.963726	-0.368613	-0.783206
O	-1.554935	3.407228	-0.321696
N	2.449938	1.099775	-0.063056
N	0.441707	2.285941	-0.222270
C	-2.901200	-2.456234	1.447515
C	-1.741054	-2.488610	0.459957
C	-4.213553	-2.714080	0.698254
C	-3.013828	-1.112753	2.166323
C	-2.691371	-3.551925	2.499328
C	-0.869933	-1.416126	0.302455
C	-1.520383	-3.624820	-0.324305
C	0.167547	-1.488172	-0.613056
C	-0.481401	-3.678852	-1.239036
C	0.381095	-2.601590	-1.397091
C	2.015441	-0.167221	0.019570
C	1.676125	2.118862	-0.681203
C	3.724844	1.469672	0.536428
C	2.238711	2.909949	-1.661439
C	1.456597	3.941017	-2.177416
C	-0.296999	3.239965	-0.743483
C	0.168289	4.119547	-1.727133
C	-2.097505	2.454318	0.583743
H	-5.055676	-2.687201	1.392695
H	-4.388866	-1.955770	-0.067004
H	-4.225055	-3.689540	0.210544
H	-2.124363	-0.885222	2.756666
H	-3.179505	-0.284278	1.474040
H	-3.860857	-1.136577	2.853671
H	-2.645633	-4.545734	2.051736
H	-1.765892	-3.392773	3.055796
H	-3.515348	-3.551621	3.215881
H	-0.983757	-0.510064	0.882496
H	-2.172060	-4.483982	-0.226861
H	-0.336372	-4.569819	-1.835549
H	1.195312	-2.632338	-2.108925
H	4.554728	0.972292	0.037086
H	3.741523	1.202762	1.591078
H	3.854740	2.543885	0.450886
H	3.246293	2.737909	-2.012908
H	1.857902	4.591134	-2.943055
H	-0.467669	4.903018	-2.115201
H	-1.544814	2.415642	1.522639
H	-2.126383	1.456376	0.143684
H	-3.114508	2.781250	0.785629

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	C16	1.649551
O2	C13	1.384292
O2	C16	1.338325
O3	C23	1.422055
O3	C21	1.337267
N4	C18	1.456568
N4	C16	1.341974
N4	C17	1.421067
N5	C17	1.327525
N5	C21	1.314348
C6	C10	1.533257
C6	C8	1.533019
C6	C7	1.523896
C6	C9	1.527845
C7	C11	1.390640
C7	C12	1.398119
C8	H25	1.091507
C8	H24	1.091853
C8	H26	1.090649
C9	H28	1.092280
C9	H27	1.091523
C9	H29	1.091088
C10	H31	1.091557
C10	H30	1.090911
C10	H32	1.091964
C11	C13	1.385538
C11	H33	1.081828
C12	H34	1.082745
C12	C14	1.385329
C13	C15	1.378410
C14	C15	1.389019
C14	H35	1.081981
C15	H36	1.081944
C17	C19	1.379559
C18	H39	1.085414
C18	H38	1.088028
C18	H37	1.088778
C19	C20	1.393211
C19	H40	1.080902
C20	H41	1.081620
C20	C22	1.376359
C21	C22	1.399187
C22	H42	1.081141
C23	H45	1.087170
C23	H44	1.091043
C23	H43	1.090178

Solvation input


CPCM Dielectric	-0.02847155Eh
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	-1357.40470725	Eh
Nuclear Repulsion	2107.90418583	Eh
Electronic Energy	-3465.30889307	Eh
One Electron Energy	-6043.89252808	Eh
Two Electron Energy	2578.58363500	Eh
Potential Energy	-2709.89562063	Eh
Kinetic Energy	1352.49091339	Eh
Virial Ratio	2.00363314
Dispersion correction	-0.023199279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.63511	21.04230	-0.59281
y	-8.79287	10.40135	1.60848
z	10.56038	-11.37649	-0.81611
μ [Debye]			4.82585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40470725	Eh
Final Single Point Energy	-1357.42790653
CPCM Dielectric	-0.02847155	Eh
Nuclear Repulsion	2107.90418583	Eh
Dispersion correction	-0.023199279	Eh

Report data

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