pyributicarb_CONF37_water

Title:	pyributicarb_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378917
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_CONF37_water
S	2.678268	-1.553956	0.881654
O	1.108773	-0.426758	-0.919940
O	-1.486841	3.258400	-0.430710
N	2.502843	0.970596	0.076382
N	0.510760	2.161763	-0.195097
C	-2.610404	-2.380303	1.620328
C	-1.725285	-2.363790	0.378753
C	-3.244388	-0.997717	1.816691
C	-1.750144	-2.725147	2.841769
C	-3.732007	-3.410960	1.513216
C	-0.685628	-1.437586	0.299847
C	-1.903714	-3.235302	-0.694477
C	0.139607	-1.403518	-0.809255
C	-1.072263	-3.182895	-1.805883
C	-0.034364	-2.266974	-1.875254
C	2.062595	-0.293171	0.014278
C	1.787133	2.036501	-0.535214
C	3.695076	1.286456	0.850860
C	2.435265	2.898694	-1.394595
C	1.690809	3.951597	-1.922914
C	-0.188978	3.137824	-0.728838
C	0.358632	4.083553	-1.602785
C	-2.092324	2.245375	0.364864
H	-3.848464	-0.711246	0.953760
H	-3.897649	-1.004755	2.691682
H	-2.497305	-0.218868	1.976709
H	-1.296644	-3.712752	2.739211
H	-0.946283	-2.003214	2.993755
H	-2.361181	-2.732006	3.746795
H	-4.338584	-3.387346	2.420007
H	-4.396374	-3.208496	0.671259
H	-3.349331	-4.427416	1.405660
H	-0.519469	-0.731882	1.105027
H	-2.699455	-3.966732	-0.680714
H	-1.234250	-3.867761	-2.627725
H	0.616947	-2.219828	-2.738053
H	3.871961	2.356183	0.803136
H	4.566213	0.765300	0.458500
H	3.558532	1.003861	1.893269
H	3.476357	2.763366	-1.651536
H	2.158422	4.655079	-2.598406
H	-0.246859	4.881585	-2.009441
H	-2.017236	1.265099	-0.107484
H	-3.141005	2.520173	0.446816
H	-1.658603	2.196722	1.363893

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	1.649537
O2	C16	1.341784
O2	C13	1.380433
O3	C23	1.423295
O3	C21	1.337112
N4	C18	1.456366
N4	C16	1.339695
N4	C17	1.422127
N5	C17	1.326838
N5	C21	1.314233
C6	C8	1.533636
C6	C7	1.524866
C6	C10	1.526997
C6	C9	1.533259
C7	C12	1.393984
C7	C11	1.394621
C8	H24	1.091615
C8	H26	1.091029
C8	H25	1.091975
C9	H28	1.091091
C9	H29	1.092010
C9	H27	1.091579
C10	H32	1.091417
C10	H30	1.091221
C10	H31	1.091452
C11	H33	1.083486
C11	C13	1.382852
C12	C14	1.388985
C12	H34	1.080918
C13	C15	1.382815
C14	H35	1.081991
C14	C15	1.385986
C15	H36	1.082059
C17	C19	1.379126
C18	H37	1.085303
C18	H39	1.088633
C18	H38	1.088315
C19	C20	1.393535
C19	H40	1.080835
C20	H41	1.081591
C20	C22	1.376441
C21	C22	1.399308
C22	H42	1.081131
C23	H43	1.090730
C23	H44	1.087181
C23	H45	1.090202

Solvation input


CPCM Dielectric	-0.02783129Eh
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	-1357.40490045	Eh
Nuclear Repulsion	2126.75165700	Eh
Electronic Energy	-3484.15655746	Eh
One Electron Energy	-6081.52417968	Eh
Two Electron Energy	2597.36762223	Eh
Potential Energy	-2709.88766011	Eh
Kinetic Energy	1352.48275966	Eh
Virial Ratio	2.00363934
Dispersion correction	-0.023970512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.21449	19.72481	-0.48968
y	-7.87361	9.79565	1.92204
z	12.49577	-13.02806	-0.53229
μ [Debye]			5.21990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40490045	Eh
Final Single Point Energy	-1357.42887096
CPCM Dielectric	-0.02783129	Eh
Nuclear Repulsion	2126.751657	Eh
Dispersion correction	-0.023970512	Eh

Report data

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