pyributicarb_CONF68_water

Title:	pyributicarb_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378911
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_CONF68_water
S	2.535062	-1.367009	-0.238561
O	0.346887	-0.038659	0.433965
O	0.629126	5.468855	0.358305
N	1.809568	1.135687	-0.731499
N	1.161290	3.300314	-0.172727
C	-2.617430	-3.927112	-0.208934
C	-1.664877	-3.086146	0.633933
C	-3.981292	-3.999118	0.488602
C	-2.044112	-5.341883	-0.355346
C	-2.823713	-3.342549	-1.605553
C	-1.043584	-1.943578	0.138766
C	-1.388137	-3.455140	1.953712
C	-0.189847	-1.209055	0.945057
C	-0.536441	-2.705515	2.749083
C	0.077619	-1.564225	2.250507
C	1.533661	-0.057252	-0.187349
C	0.840340	2.175600	-0.799141
C	3.110728	1.380639	-1.336347
C	-0.320479	2.007262	-1.525347
C	-1.205199	3.081274	-1.571569
C	0.325545	4.314890	-0.244082
C	-0.893649	4.257172	-0.926987
C	1.871433	5.576121	1.039121
H	-4.679601	-4.591703	-0.105766
H	-3.915374	-4.462406	1.473905
H	-4.413474	-3.004813	0.615549
H	-1.073162	-5.325391	-0.854066
H	-1.915406	-5.834288	0.609734
H	-2.715134	-5.962097	-0.953570
H	-3.254301	-2.339807	-1.571731
H	-1.893583	-3.291984	-2.174895
H	-3.514124	-3.973807	-2.167239
H	-1.215803	-1.604046	-0.874106
H	-1.848699	-4.339445	2.376132
H	-0.344847	-3.012748	3.768816
H	0.743992	-0.970589	2.862403
H	3.279836	0.703705	-2.172208
H	3.910946	1.247849	-0.610849
H	3.138116	2.401086	-1.704793
H	-0.529403	1.081463	-2.042545
H	-2.130877	2.995620	-2.124754
H	-1.553845	5.113271	-0.951388
H	2.718348	5.406928	0.372959
H	1.937456	4.885424	1.880628
H	1.916905	6.595457	1.415277

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	1.649512
O2	C16	1.339705
O2	C13	1.385325
O3	C23	1.420684
O3	C21	1.336663
N4	C18	1.455630
N4	C16	1.339898
N4	C17	1.423165
N5	C17	1.326795
N5	C21	1.316406
C6	C10	1.528009
C6	C9	1.533528
C6	C8	1.533578
C6	C7	1.524797
C7	C11	1.391638
C7	C12	1.398055
C8	H24	1.091818
C8	H25	1.090781
C8	H26	1.091576
C9	H27	1.091667
C9	H29	1.092157
C9	H28	1.091058
C10	H31	1.091718
C10	H30	1.091807
C10	H32	1.091167
C11	H33	1.082059
C11	C13	1.385098
C12	C14	1.385619
C12	H34	1.082844
C13	C15	1.379088
C14	C15	1.388593
C14	H35	1.082107
C15	H36	1.082069
C17	C19	1.379570
C18	H39	1.085272
C18	H38	1.088269
C18	H37	1.088807
C19	H40	1.080855
C19	C20	1.392253
C20	C22	1.376694
C20	H41	1.081772
C21	C22	1.398615
C22	H42	1.081369
C23	H44	1.090667
C23	H45	1.087477
C23	H43	1.090717

Solvation input


CPCM Dielectric	-0.02751328Eh
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	-1357.40628630	Eh
Nuclear Repulsion	2049.59902874	Eh
Electronic Energy	-3407.00531504	Eh
One Electron Energy	-5927.07001969	Eh
Two Electron Energy	2520.06470466	Eh
Potential Energy	-2709.88126445	Eh
Kinetic Energy	1352.47497815	Eh
Virial Ratio	2.00364614
Dispersion correction	-0.021407305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.66551	14.28991	-1.37559
y	-16.54578	17.74623	1.20045
z	-3.15498	2.50832	-0.64666
μ [Debye]			4.92315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.4062863	Eh
Final Single Point Energy	-1357.42769361
CPCM Dielectric	-0.02751328	Eh
Nuclear Repulsion	2049.59902874	Eh
Dispersion correction	-0.021407305	Eh

Report data

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