tribenuron_CONF47_water

Title:	tribenuron_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425930
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tribenuron_CONF47_water
S	1.790100	-0.355112	-1.558999
O	2.032320	-1.392313	-2.541040
O	1.901169	1.039130	-1.954845
O	1.208497	1.678497	0.858413
O	0.447108	-2.639790	-0.346559
O	3.142678	2.776498	0.611690
O	-5.649213	0.209942	0.896552
N	0.240352	-0.488307	-0.980831
N	-1.537665	-1.602508	0.075329
N	-2.029776	0.592518	-0.588577
N	-3.620837	-0.735379	0.495152
N	-4.152995	1.472688	-0.147998
C	2.867640	-0.628343	-0.176766
C	3.153536	0.403493	0.719650
C	3.519852	-1.849177	-0.092957
C	4.108481	0.184331	1.702718
C	-0.234548	-1.638874	-0.423284
C	4.450081	-2.059411	0.913387
C	4.743140	-1.044726	1.808518
C	2.511919	1.752947	0.696593
C	-2.415516	-0.541855	-0.014491
C	-2.030828	-2.819242	0.724681
C	-2.929459	1.570789	-0.637034
C	-4.435065	0.299708	0.406304
C	-2.526325	2.849897	-1.275680
C	0.465655	2.903066	0.842712
C	-6.060352	-1.008924	1.518419
H	-0.384253	0.340496	-0.998721
H	3.322681	-2.633707	-0.808651
H	4.349245	0.975181	2.400582
H	4.952850	-3.013883	0.982819
H	5.476202	-1.201588	2.587765
H	-1.212822	-3.515277	0.851653
H	-2.435107	-2.583283	1.703956
H	-2.802874	-3.293753	0.123367
H	-2.492099	3.642793	-0.526959
H	-1.549203	2.770726	-1.744229
H	-3.260765	3.147495	-2.023523
H	0.543078	3.394548	-0.126402
H	-0.566317	2.627003	1.032562
H	0.805756	3.579374	1.625947
H	-5.443702	-1.242739	2.385044
H	-6.035311	-1.842060	0.817464
H	-7.083898	-0.840138	1.840081

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	C13	1.773786
S1	N8	1.659439
S1	O3	1.453596
S1	O2	1.448745
O4	C26	1.432351
O4	C20	1.315537
O5	C17	1.213414
O6	C20	1.205289
O7	C27	1.428772
O7	C24	1.312462
N8	C17	1.363889
N8	H28	1.037962
N9	C22	1.464687
N9	C17	1.395726
N9	C21	1.379737
N10	C23	1.329959
N10	C21	1.328598
N11	C21	1.322870
N11	C24	1.319949
N12	C24	1.327666
N12	C23	1.321295
C13	C14	1.396418
C13	C15	1.386665
C14	C20	1.494400
C14	C16	1.387939
C15	C18	1.386453
C15	H29	1.080084
C16	C19	1.387288
C16	H30	1.081862
C18	C19	1.384460
C18	H31	1.081025
C19	H32	1.081301
C22	H35	1.087563
C22	H34	1.085402
C22	H33	1.081536
C23	C25	1.485430
C25	H36	1.091072
C25	H38	1.089604
C25	H37	1.086542
C26	H39	1.089372
C26	H41	1.089274
C26	H40	1.084998
C27	H43	1.089073
C27	H42	1.089020
C27	H44	1.086095

Solvation input


CPCM Dielectric	-0.05681900Eh
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	-1705.33927797	Eh
Nuclear Repulsion	2871.46551508	Eh
Electronic Energy	-4576.80479305	Eh
One Electron Energy	-8045.03067930	Eh
Two Electron Energy	3468.22588625	Eh
Potential Energy	-3404.52469845	Eh
Kinetic Energy	1699.18542048	Eh
Virial Ratio	2.00362165
Dispersion correction	-0.025113358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.01375	10.59867	-2.41508
y	0.91144	-1.66192	-0.75047
z	10.10044	-6.98219	3.11826
μ [Debye]			10.20504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33927797	Eh
Final Single Point Energy	-1705.36439132
CPCM Dielectric	-0.056819	Eh
Nuclear Repulsion	2871.46551508	Eh
Dispersion correction	-0.025113358	Eh

Report data

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