tribenuron_CONF2_water

Title:	tribenuron_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425950
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_CONF2_water
S	1.514948	-0.076820	1.575210
O	1.487797	1.374223	1.660542
O	1.800656	-0.857870	2.760051
O	2.658911	2.587019	-1.042359
O	0.424162	-2.668458	0.840270
O	0.810133	1.376560	-1.394564
O	-3.119620	2.424138	0.213649
N	0.004423	-0.464958	0.995097
N	-1.632649	-1.947115	0.175537
N	-3.702263	-1.386148	-0.647481
N	-2.318128	0.293919	0.211385
N	-4.443004	0.846832	-0.624192
C	2.659655	-0.538965	0.305030
C	2.835000	0.275437	-0.814129
C	3.438788	-1.668870	0.499263
C	3.803481	-0.070337	-1.745475
C	-0.349789	-1.747016	0.685441
C	4.391350	-2.009030	-0.448680
C	4.570873	-1.213244	-1.567892
C	1.975793	1.465526	-1.098618
C	-2.574857	-0.973780	-0.093228
C	-2.009449	-3.328490	-0.136396
C	-4.602644	-0.439190	-0.898685
C	-3.280983	1.153553	-0.068853
C	-5.863285	-0.853600	-1.566476
C	1.950569	3.801248	-1.324966
C	-1.895955	2.854497	0.814779
H	-0.664595	0.296747	0.805247
H	3.319333	-2.281157	1.381308
H	3.954111	0.549621	-2.619362
H	4.995809	-2.893345	-0.303042
H	5.316174	-1.474835	-2.306546
H	-2.165881	-3.454290	-1.204540
H	-1.218786	-3.995684	0.178887
H	-2.918696	-3.598859	0.392312
H	-6.688922	-0.200604	-1.294402
H	-5.731694	-0.784421	-2.649081
H	-6.116942	-1.884446	-1.332253
H	1.550071	3.798543	-2.339079
H	1.142041	3.956659	-0.609421
H	2.681657	4.598119	-1.224686
H	-1.715178	2.348211	1.762750
H	-2.017932	3.918623	0.995534
H	-1.052361	2.700811	0.143083

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	1.771239
S1	N8	1.663992
S1	O2	1.453803
S1	O3	1.447590
O4	C26	1.433864
O4	C20	1.314367
O5	C17	1.213271
O6	C20	1.205928
O7	C27	1.429658
O7	C24	1.311576
N8	C17	1.365659
N8	H28	1.031418
N9	C22	1.465427
N9	C17	1.394909
N9	C21	1.381076
N10	C23	1.330608
N10	C21	1.322228
N11	C21	1.328819
N11	C24	1.320831
N12	C23	1.324645
N12	C24	1.323923
C13	C14	1.395175
C13	C15	1.386167
C14	C20	1.495153
C14	C16	1.387415
C15	C18	1.386246
C15	H29	1.080356
C16	C19	1.388043
C16	H30	1.081996
C18	C19	1.384969
C18	H31	1.081015
C19	H32	1.081440
C22	H33	1.086843
C22	H35	1.085984
C22	H34	1.081526
C23	C25	1.485563
C25	H37	1.092765
C25	H36	1.087246
C25	H38	1.087127
C26	H40	1.090814
C26	H39	1.090335
C26	H41	1.086071
C27	H42	1.089796
C27	H44	1.089241
C27	H43	1.086239

Solvation input


CPCM Dielectric	-0.04969297Eh
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	-1705.33884374	Eh
Nuclear Repulsion	2885.99093372	Eh
Electronic Energy	-4591.32977746	Eh
One Electron Energy	-8075.29822333	Eh
Two Electron Energy	3483.96844587	Eh
Potential Energy	-3404.50032305	Eh
Kinetic Energy	1699.16147931	Eh
Virial Ratio	2.00363554
Dispersion correction	-0.024769941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.82497	7.11970	0.29473
y	1.95058	-1.59311	0.35747
z	-9.62180	7.21264	-2.40916
μ [Debye]			6.23581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33884374	Eh
Final Single Point Energy	-1705.36361368
CPCM Dielectric	-0.04969297	Eh
Nuclear Repulsion	2885.99093372	Eh
Dispersion correction	-0.024769941	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License