tribenuron_CONF18_water

Title:	tribenuron_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425952
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_CONF18_water
S	1.615776	0.029548	1.681723
O	1.576413	1.482917	1.656302
O	2.058296	-0.645763	2.883504
O	2.182658	2.340369	-1.531187
O	0.533790	-2.599470	1.052682
O	0.393714	1.018777	-1.287791
O	-3.022322	2.466963	0.428364
N	0.052070	-0.418966	1.336652
N	-1.533661	-1.896372	0.416387
N	-3.418598	-1.280460	-0.754716
N	-2.256490	0.326108	0.486126
N	-4.180526	0.945766	-0.709257
C	2.605587	-0.529688	0.319241
C	2.569566	0.133173	-0.908615
C	3.495703	-1.567793	0.545376
C	3.440937	-0.272361	-1.909897
C	-0.262290	-1.689796	0.945568
C	4.347241	-1.971494	-0.471275
C	4.317168	-1.327000	-1.696167
C	1.584068	1.206829	-1.238508
C	-2.425867	-0.911716	0.034120
C	-1.859458	-3.278375	0.057262
C	-4.277906	-0.319015	-1.088665
C	-3.138447	1.212268	0.064399
C	-5.400243	-0.695471	-1.985935
C	1.355269	3.437533	-1.939503
C	-1.897832	2.857699	1.219979
H	-0.639989	0.327087	1.168603
H	3.537329	-2.063304	1.504355
H	3.427529	0.227482	-2.869368
H	5.035331	-2.786999	-0.297992
H	4.982105	-1.636929	-2.490687
H	-1.307831	-3.955866	0.697384
H	-2.917260	-3.453490	0.212893
H	-1.611624	-3.490251	-0.981109
H	-5.035613	-0.743899	-3.014624
H	-5.788491	-1.680451	-1.735072
H	-6.202977	0.035771	-1.948235
H	2.032543	4.265364	-2.123271
H	0.812496	3.201679	-2.853812
H	0.651999	3.711122	-1.153652
H	-1.863187	2.317637	2.165463
H	-2.032715	3.917090	1.417167
H	-0.966186	2.711273	0.673912

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	1.774494
S1	N8	1.662954
S1	O2	1.454124
S1	O3	1.447807
O4	C26	1.433549
O4	C20	1.314870
O5	C17	1.213558
O6	C20	1.206124
O7	C27	1.429618
O7	C24	1.311570
N8	C17	1.366301
N8	H28	1.031398
N9	C22	1.464598
N9	C17	1.392512
N9	C21	1.382645
N10	C23	1.332032
N10	C21	1.320511
N11	C21	1.328611
N11	C24	1.319463
N12	C24	1.324951
N12	C23	1.324048
C13	C14	1.395820
C13	C15	1.386040
C14	C20	1.494247
C14	C16	1.387916
C15	C18	1.386243
C15	H29	1.080234
C16	C19	1.387705
C16	H30	1.081946
C18	C19	1.384427
C18	H31	1.080992
C19	H32	1.081415
C22	H35	1.088360
C22	H34	1.083435
C22	H33	1.083071
C23	C25	1.485413
C25	H36	1.092475
C25	H37	1.088051
C25	H38	1.086516
C26	H41	1.089496
C26	H40	1.089124
C26	H39	1.085253
C27	H44	1.089768
C27	H42	1.089407
C27	H43	1.085995

Solvation input


CPCM Dielectric	-0.04961850Eh
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	-1705.33818138	Eh
Nuclear Repulsion	2919.34476234	Eh
Electronic Energy	-4624.68294373	Eh
One Electron Energy	-8142.09835693	Eh
Two Electron Energy	3517.41541320	Eh
Potential Energy	-3404.51675181	Eh
Kinetic Energy	1699.17857042	Eh
Virial Ratio	2.00362505
Dispersion correction	-0.025622576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.37605	7.35068	-0.02537
y	1.31167	-1.10892	0.20275
z	-11.21283	8.54139	-2.67144
μ [Debye]			6.81010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33818138	Eh
Final Single Point Energy	-1705.36380396
CPCM Dielectric	-0.0496185	Eh
Nuclear Repulsion	2919.34476234	Eh
Dispersion correction	-0.025622576	Eh

Report data

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