pyributicarb_CONF110_water

Title:	pyributicarb_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378931
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_CONF110_water
S	2.394169	-1.485744	0.322997
O	0.330941	0.167425	0.181565
O	-0.168674	3.566957	-2.951642
N	2.302427	1.158457	0.133411
N	1.056837	2.405378	-1.401740
C	-2.416475	-3.384098	2.162615
C	-1.915196	-2.633585	0.933553
C	-3.039297	-2.395548	3.154715
C	-1.229323	-4.092354	2.827141
C	-3.468907	-4.432954	1.808632
C	-1.003739	-1.587079	1.094424
C	-2.307039	-2.959682	-0.362839
C	-0.517389	-0.911708	-0.006212
C	-1.811033	-2.266369	-1.460823
C	-0.905480	-1.232736	-1.295249
C	1.658527	-0.015125	0.192571
C	1.620272	2.362112	-0.200716
C	3.747718	1.209768	0.299534
C	1.616375	3.418244	0.684316
C	0.980314	4.590048	0.277623
C	0.435119	3.506694	-1.760912
C	0.372926	4.649512	-0.955558
C	-0.178486	2.402067	-3.765743
H	-3.406370	-2.928140	4.034200
H	-2.323029	-1.650638	3.503091
H	-3.883581	-1.866043	2.709389
H	-0.461917	-3.386615	3.148666
H	-1.561140	-4.642265	3.710211
H	-0.762989	-4.806148	2.145590
H	-3.809368	-4.930264	2.718191
H	-4.345046	-3.990985	1.330568
H	-3.076235	-5.205879	1.145890
H	-0.663814	-1.294233	2.080238
H	-3.011356	-3.760589	-0.537880
H	-2.134967	-2.537271	-2.457022
H	-0.515964	-0.687533	-2.145340
H	4.067658	2.246463	0.252902
H	4.249934	0.655078	-0.492303
H	4.043757	0.792485	1.260034
H	2.089107	3.339630	1.653089
H	0.955483	5.448442	0.935233
H	-0.136683	5.539479	-1.297927
H	-0.749673	2.664692	-4.652712
H	-0.663701	1.561364	-3.267129
H	0.826677	2.104144	-4.065787

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	1.649515
O2	C13	1.385443
O2	C16	1.340123
O3	C23	1.421206
O3	C21	1.336426
N4	C17	1.423293
N4	C16	1.339926
N4	C18	1.455711
N5	C17	1.327324
N5	C21	1.314699
C6	C7	1.524842
C6	C9	1.533803
C6	C10	1.527421
C6	C8	1.532776
C7	C11	1.397071
C7	C12	1.393023
C8	H25	1.090549
C8	H26	1.091561
C8	H24	1.091737
C9	H29	1.091550
C9	H28	1.091933
C9	H27	1.091035
C10	H32	1.091252
C10	H31	1.091559
C10	H30	1.091113
C11	C13	1.379877
C11	H33	1.083115
C12	H34	1.080812
C12	C14	1.390062
C13	C15	1.383940
C14	C15	1.384138
C14	H35	1.082004
C15	H36	1.082416
C17	C19	1.377937
C18	H37	1.085943
C18	H39	1.088267
C18	H38	1.089453
C19	H40	1.080822
C19	C20	1.393950
C20	C22	1.375933
C20	H41	1.081623
C21	C22	1.399463
C22	H42	1.081184
C23	H45	1.090476
C23	H43	1.087171
C23	H44	1.091252

Solvation input


CPCM Dielectric	-0.02843778Eh
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	-1357.40521923	Eh
Nuclear Repulsion	2072.48941075	Eh
Electronic Energy	-3429.89462998	Eh
One Electron Energy	-5973.28218789	Eh
Two Electron Energy	2543.38755791	Eh
Potential Energy	-2709.88772730	Eh
Kinetic Energy	1352.48250807	Eh
Virial Ratio	2.00363976
Dispersion correction	-0.021958559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.03895	14.53098	-0.50797
y	-16.09799	17.90723	1.80924
z	10.70232	-10.42501	0.27730
μ [Debye]			4.82828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40521923	Eh
Final Single Point Energy	-1357.42717779
CPCM Dielectric	-0.02843778	Eh
Nuclear Repulsion	2072.48941075	Eh
Dispersion correction	-0.021958559	Eh

Report data

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