pyributicarb_CONF112_water

Title:	pyributicarb_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434443
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_CONF112_water
S	-2.167087	1.763598	1.540129
O	-1.187410	0.166458	-0.322625
O	1.486768	-3.474899	0.178024
N	-2.162149	-0.885462	1.357785
N	-0.343883	-2.223551	0.752786
C	3.075429	2.584685	-0.834364
C	1.596197	2.385979	-1.146475
C	3.280621	3.977769	-0.227524
C	3.884026	2.473615	-2.132079
C	3.605903	1.546285	0.152508
C	0.839902	1.379965	-0.553504
C	0.954692	3.227698	-2.060134
C	-0.498821	1.230776	-0.878647
C	-0.383574	3.061412	-2.378125
C	-1.132169	2.052108	-1.786897
C	-1.814731	0.307319	0.850125
C	-1.663495	-2.103615	0.822441
C	-3.055531	-0.950004	2.506150
C	-2.540215	-3.105595	0.461410
C	-1.989765	-4.304433	0.012918
C	0.160730	-3.346254	0.292596
C	-0.623671	-4.442794	-0.081763
C	2.300749	-2.337817	0.439653
H	4.336891	4.141353	-0.004233
H	2.962665	4.770279	-0.906377
H	2.722380	4.090762	0.703473
H	3.590725	3.226192	-2.864904
H	4.947345	2.613807	-1.927279
H	3.760362	1.492184	-2.593626
H	3.100719	1.599241	1.118691
H	3.505582	0.526077	-0.224912
H	4.667415	1.723117	0.332091
H	1.276960	0.697399	0.163471
H	1.506974	4.025327	-2.540660
H	-0.852301	3.724841	-3.092906
H	-2.177055	1.910928	-2.029125
H	-2.656840	-0.363541	3.330903
H	-3.140388	-1.982775	2.828189
H	-4.046322	-0.574401	2.256685
H	-3.610246	-2.967205	0.525645
H	-2.637893	-5.121776	-0.272829
H	-0.166921	-5.356165	-0.436625
H	2.198487	-1.984092	1.465477
H	2.076442	-1.518884	-0.245277
H	3.325271	-2.663642	0.278358

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	1.649548
O2	C16	1.337429
O2	C13	1.384228
O3	C23	1.422663
O3	C21	1.337181
N4	C16	1.342067
N4	C18	1.456379
N4	C17	1.420966
N5	C17	1.326881
N5	C21	1.314105
C6	C7	1.524803
C6	C8	1.533311
C6	C9	1.533046
C6	C10	1.527610
C7	C11	1.391280
C7	C12	1.398139
C8	H25	1.090876
C8	H24	1.091936
C8	H26	1.091401
C9	H27	1.090610
C9	H28	1.091899
C9	H29	1.091570
C10	H31	1.092399
C10	H30	1.091570
C10	H32	1.091021
C11	H33	1.082113
C11	C13	1.385696
C12	H34	1.082651
C12	C14	1.385541
C13	C15	1.378635
C14	H35	1.082014
C14	C15	1.388755
C15	H36	1.081847
C17	C19	1.379473
C18	H38	1.085139
C18	H37	1.087709
C18	H39	1.088567
C19	H40	1.080853
C19	C20	1.393324
C20	C22	1.376343
C20	H41	1.081559
C21	C22	1.399225
C22	H42	1.081108
C23	H43	1.089905
C23	H45	1.087117
C23	H44	1.090914

Solvation input


CPCM Dielectric	-0.02855143Eh
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	-1357.40476416	Eh
Nuclear Repulsion	2104.02895110	Eh
Electronic Energy	-3461.43371526	Eh
One Electron Energy	-6036.15674824	Eh
Two Electron Energy	2574.72303297	Eh
Potential Energy	-2709.89857039	Eh
Kinetic Energy	1352.49380623	Eh
Virial Ratio	2.00363104
Dispersion correction	-0.023010074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.39718	-23.12005	0.27714
y	10.15882	-11.96678	-1.80796
z	-3.53299	3.05940	-0.47359
μ [Debye]			4.80246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40476416	Eh
Final Single Point Energy	-1357.42777423
CPCM Dielectric	-0.02855143	Eh
Nuclear Repulsion	2104.0289511	Eh
Dispersion correction	-0.023010074	Eh

Report data

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