pyributicarb_CONF111_water

Title:	pyributicarb_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378930
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_CONF111_water
S	2.162442	-0.739702	1.802892
O	0.451840	0.044840	-0.050786
O	-0.866447	4.265529	-1.175928
N	2.367082	1.147532	-0.054654
N	0.748789	2.726048	-0.655765
C	-1.943918	-4.206111	0.413547
C	-1.782764	-2.736822	0.787556
C	-0.684975	-4.972415	0.837646
C	-2.126877	-4.325231	-1.103874
C	-3.150345	-4.847336	1.095801
C	-0.728794	-2.004302	0.235957
C	-2.637242	-2.080951	1.670463
C	-0.553690	-0.677327	0.569343
C	-2.448892	-0.741819	1.993826
C	-1.399783	-0.022447	1.448069
C	1.641727	0.189504	0.543018
C	1.807062	2.017708	-1.029384
C	3.774429	1.308895	0.284543
C	2.401464	2.131489	-2.269096
C	1.850243	3.049401	-3.160528
C	0.218801	3.563851	-1.518703
C	0.741055	3.779676	-2.798937
C	-1.456513	4.021665	0.094141
H	-0.778639	-6.028728	0.577460
H	0.211792	-4.593067	0.345727
H	-0.527168	-4.907625	1.915804
H	-2.245790	-5.372385	-1.389469
H	-3.014581	-3.785739	-1.438896
H	-1.270030	-3.932371	-1.652765
H	-3.223245	-5.894963	0.799754
H	-3.070500	-4.822601	2.184013
H	-4.087539	-4.363634	0.814677
H	-0.035973	-2.465150	-0.457373
H	-3.468696	-2.605203	2.119992
H	-3.129783	-0.255923	2.680218
H	-1.245778	1.020530	1.693938
H	4.155725	2.195900	-0.211631
H	4.359561	0.446927	-0.032692
H	3.894027	1.436310	1.358329
H	3.261552	1.534080	-2.537015
H	2.286900	3.178043	-4.141739
H	0.283156	4.492148	-3.471026
H	-1.806860	2.992485	0.187351
H	-2.309829	4.692116	0.158290
H	-0.771333	4.239771	0.913542

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	1.649803
O2	C16	1.337670
O2	C13	1.384621
O3	C23	1.421521
O3	C21	1.337015
N4	C18	1.456612
N4	C16	1.342077
N4	C17	1.421593
N5	C17	1.327132
N5	C21	1.314330
C6	C9	1.533046
C6	C10	1.527123
C6	C7	1.524685
C6	C8	1.533629
C7	C11	1.397032
C7	C12	1.392776
C8	H25	1.090908
C8	H26	1.091570
C8	H24	1.091910
C9	H29	1.090783
C9	H28	1.091471
C9	H27	1.091896
C10	H31	1.091418
C10	H32	1.091481
C10	H30	1.091091
C11	H33	1.083092
C11	C13	1.379373
C12	H34	1.080848
C12	C14	1.390437
C13	C15	1.384522
C14	C15	1.384188
C14	H35	1.082054
C15	H36	1.082576
C17	C19	1.379545
C18	H39	1.087913
C18	H38	1.089039
C18	H37	1.085520
C19	C20	1.393219
C19	H40	1.080939
C20	H41	1.081662
C20	C22	1.376353
C21	C22	1.399403
C22	H42	1.081199
C23	H45	1.090165
C23	H44	1.087091
C23	H43	1.091166

Solvation input


CPCM Dielectric	-0.02827991Eh
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	-1357.40475664	Eh
Nuclear Repulsion	2075.13564951	Eh
Electronic Energy	-3432.54040615	Eh
One Electron Energy	-5978.54215230	Eh
Two Electron Energy	2546.00174615	Eh
Potential Energy	-2709.88801120	Eh
Kinetic Energy	1352.48325456	Eh
Virial Ratio	2.00363886
Dispersion correction	-0.022034445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.80257	12.73763	-0.06494
y	-21.14680	22.02173	0.87493
z	-0.04243	-1.60394	-1.64637
μ [Debye]			4.74184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40475664	Eh
Final Single Point Energy	-1357.42679108
CPCM Dielectric	-0.02827991	Eh
Nuclear Repulsion	2075.13564951	Eh
Dispersion correction	-0.022034445	Eh

Report data

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