tribenuron_CONF35_water

Title:	tribenuron_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425938
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_CONF35_water
S	1.845831	-0.350775	-1.608096
O	2.278361	-1.348152	-2.563880
O	1.923852	1.057221	-1.959785
O	2.684879	2.736472	0.606701
O	0.476737	-2.739755	-0.631046
O	0.733397	1.673653	0.865692
O	-5.417055	0.140783	1.243879
N	0.241383	-0.580215	-1.238214
N	-1.553323	-1.766225	-0.288841
N	-1.982259	0.510829	-0.627481
N	-3.507495	-0.851244	0.505716
N	-3.954003	1.449491	0.212036
C	2.725692	-0.591659	-0.090294
C	2.754787	0.422307	0.867784
C	3.446384	-1.762788	0.081746
C	3.521986	0.238985	2.008548
C	-0.224961	-1.753831	-0.716700
C	4.192626	-1.938103	1.237006
C	4.230071	-0.939948	2.196116
C	1.934726	1.668850	0.761059
C	-2.365394	-0.659101	-0.138235
C	-2.073764	-3.049481	0.186934
C	-2.797134	1.543332	-0.413376
C	-4.257151	0.225402	0.637149
C	-2.355089	2.862050	-0.932739
C	2.016116	4.001754	0.517515
C	-5.851911	-1.123822	1.746230
H	-0.387111	0.245206	-1.196192
H	3.439901	-2.534828	-0.674131
H	3.558044	1.015113	2.762053
H	4.749876	-2.853728	1.377517
H	4.816813	-1.071802	3.094841
H	-2.086282	-3.093885	1.274733
H	-3.081243	-3.198630	-0.188480
H	-1.451451	-3.852363	-0.188577
H	-2.317473	2.835873	-2.022939
H	-3.027219	3.657728	-0.625349
H	-1.346718	3.085093	-0.583920
H	1.322461	4.019656	-0.323041
H	1.482952	4.230346	1.439861
H	2.798020	4.737788	0.357743
H	-6.829303	-0.942184	2.183803
H	-5.177700	-1.500417	2.514304
H	-5.944902	-1.859599	0.948711

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	1.770848
S1	N8	1.662441
S1	O3	1.453350
S1	O2	1.447538
O4	C26	1.433924
O4	C20	1.313915
O5	C17	1.213162
O6	C20	1.205887
O7	C27	1.428524
O7	C24	1.311739
N8	C17	1.366319
N8	H28	1.038311
N9	C22	1.464229
N9	C17	1.395623
N9	C21	1.381255
N10	C23	1.332638
N10	C21	1.324723
N11	C21	1.325136
N11	C24	1.318494
N12	C24	1.330794
N12	C23	1.318443
C13	C14	1.395309
C13	C15	1.385835
C14	C20	1.495914
C14	C16	1.386919
C15	C18	1.386448
C15	H29	1.080480
C16	C19	1.387966
C16	H30	1.082333
C18	C19	1.384777
C18	H31	1.081037
C19	H32	1.081369
C22	H33	1.088777
C22	H34	1.085447
C22	H35	1.083006
C23	C25	1.484641
C25	H36	1.091163
C25	H38	1.090062
C25	H37	1.085979
C26	H39	1.089960
C26	H40	1.089606
C26	H41	1.085655
C27	H43	1.089184
C27	H44	1.089060
C27	H42	1.086166

Solvation input


CPCM Dielectric	-0.05150769Eh
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	-1705.33881510	Eh
Nuclear Repulsion	2870.78207774	Eh
Electronic Energy	-4576.12089284	Eh
One Electron Energy	-8045.41281053	Eh
Two Electron Energy	3469.29191770	Eh
Potential Energy	-3404.51361955	Eh
Kinetic Energy	1699.17480446	Eh
Virial Ratio	2.00362765
Dispersion correction	-0.024303532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.99507	8.17506	-0.82001
y	3.23497	-2.97919	0.25579
z	9.72828	-6.87589	2.85239
μ [Debye]			7.57182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.3388151	Eh
Final Single Point Energy	-1705.36311863
CPCM Dielectric	-0.05150769	Eh
Nuclear Repulsion	2870.78207774	Eh
Dispersion correction	-0.024303532	Eh

Report data

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