pyributicarb_CONF52_water

Title:	pyributicarb_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378915
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_CONF52_water
S	2.634921	-1.854037	-0.443988
O	1.331943	0.100950	0.755986
O	-1.662385	2.992076	-1.025376
N	2.360429	0.703360	-1.108784
N	0.349471	1.895299	-1.081387
C	-2.721169	-2.712543	0.460754
C	-1.564296	-2.092745	1.236486
C	-2.716563	-4.231923	0.666043
C	-2.632859	-2.430836	-1.038080
C	-4.038952	-2.129774	0.984434
C	-0.590323	-1.319087	0.618100
C	-1.471763	-2.275379	2.620994
C	0.434504	-0.753203	1.364849
C	-0.443933	-1.705493	3.351844
C	0.530620	-0.934544	2.727860
C	2.072019	-0.312507	-0.283776
C	1.674590	1.946353	-1.026825
C	3.356788	0.523534	-2.155941
C	2.389749	3.123114	-0.943366
C	1.661985	4.311396	-0.920386
C	-0.325585	3.021210	-1.018425
C	0.286001	4.278292	-0.951864
C	-2.312534	1.727851	-0.978857
H	-2.834744	-4.506737	1.715144
H	-3.539857	-4.689787	0.113448
H	-1.786796	-4.677522	0.306684
H	-3.475508	-2.901135	-1.548690
H	-2.676113	-1.361956	-1.261517
H	-1.718634	-2.832698	-1.480613
H	-4.884957	-2.561148	0.444987
H	-4.185599	-2.336987	2.045411
H	-4.073442	-1.047137	0.847140
H	-0.624004	-1.134368	-0.447222
H	-2.215579	-2.866034	3.140813
H	-0.395370	-1.859900	4.421677
H	1.334282	-0.480501	3.292539
H	3.416842	1.432457	-2.746070
H	3.074564	-0.296862	-2.813279
H	4.336661	0.310443	-1.732667
H	3.469882	3.124518	-0.895136
H	2.180538	5.259018	-0.860978
H	-0.306217	5.182294	-0.920952
H	-2.092228	1.120898	-1.858226
H	-3.377963	1.944816	-0.957484
H	-2.046495	1.168051	-0.079784

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	1.648891
O2	C13	1.380467
O2	C16	1.341553
O3	C23	1.422365
O3	C21	1.337136
N4	C17	1.422014
N4	C16	1.340076
N4	C18	1.456574
N5	C17	1.327224
N5	C21	1.314283
C6	C8	1.533193
C6	C9	1.527632
C6	C10	1.533106
C6	C7	1.524554
C7	C11	1.389090
C7	C12	1.399564
C8	H24	1.090918
C8	H25	1.092160
C8	H26	1.091863
C9	H29	1.092308
C9	H27	1.091770
C9	H28	1.092840
C10	H32	1.091853
C10	H30	1.092159
C10	H31	1.090924
C11	C13	1.388571
C11	H33	1.081742
C12	H34	1.082750
C12	C14	1.383960
C13	C15	1.378377
C14	H35	1.082009
C14	C15	1.390493
C15	H36	1.082077
C17	C19	1.379559
C18	H38	1.088482
C18	H39	1.088448
C18	H37	1.085357
C19	H40	1.081210
C19	C20	1.393622
C20	H41	1.081857
C20	C22	1.376742
C21	C22	1.399544
C22	H42	1.081156
C23	H43	1.090970
C23	H44	1.087506
C23	H45	1.092010

Solvation input


CPCM Dielectric	-0.02795868Eh
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	-1357.40428685	Eh
Nuclear Repulsion	2127.13799031	Eh
Electronic Energy	-3484.54227716	Eh
One Electron Energy	-6082.29445234	Eh
Two Electron Energy	2597.75217518	Eh
Potential Energy	-2709.87545147	Eh
Kinetic Energy	1352.47116463	Eh
Virial Ratio	2.00364749
Dispersion correction	-0.023990976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.19672	21.57730	-0.61942
y	-12.32449	14.24100	1.91652
z	-1.58107	1.11523	-0.46585
μ [Debye]			5.25466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40428685	Eh
Final Single Point Energy	-1357.42827782
CPCM Dielectric	-0.02795868	Eh
Nuclear Repulsion	2127.13799031	Eh
Dispersion correction	-0.023990976	Eh

Report data

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