tribenuron_CONF13_water

Title:	tribenuron_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425957
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_CONF13_water
S	1.706688	-0.228884	-1.628437
O	2.240072	-1.067450	-2.680927
O	1.662060	1.212017	-1.820562
O	1.976058	2.513879	1.233968
O	0.585941	-2.742277	-0.659816
O	0.227673	1.127490	1.079940
O	-2.969784	2.353542	-1.006571
N	0.122825	-0.642713	-1.332007
N	-1.489558	-1.937646	-0.205663
N	-3.308577	-1.078499	0.919882
N	-2.217192	0.229356	-0.685113
N	-4.054247	1.109987	0.483490
C	2.590730	-0.571153	-0.129378
C	2.440053	0.249769	0.989048
C	3.512657	-1.605850	-0.139107
C	3.231093	0.008030	2.103363
C	-0.208266	-1.827767	-0.735758
C	4.284600	-1.842410	0.987830
C	4.142292	-1.038520	2.106003
C	1.415976	1.334492	1.084684
C	-2.362326	-0.887512	0.018620
C	-1.818350	-3.237898	0.381780
C	-4.139478	-0.054239	1.107678
C	-3.064888	1.198186	-0.393097
C	-5.247764	-0.246184	2.077425
C	1.105257	3.640540	1.399997
C	-1.884626	2.573639	-1.910750
H	-0.578010	0.112841	-1.328288
H	3.639049	-2.227288	-1.013657
H	3.128651	0.632880	2.980776
H	4.998836	-2.653975	0.983740
H	4.745162	-1.218481	2.985460
H	-1.360048	-4.025252	-0.207239
H	-1.472434	-3.313602	1.412236
H	-2.892050	-3.381729	0.356135
H	-6.070215	-0.767527	1.581737
H	-4.933274	-0.862313	2.917104
H	-5.626965	0.704893	2.441734
H	0.470929	3.775723	0.524190
H	0.486495	3.532127	2.290027
H	1.755972	4.501965	1.512847
H	-1.897909	1.864133	-2.736978
H	-0.926809	2.522623	-1.392699
H	-2.026258	3.578053	-2.298665

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	1.773656
S1	N8	1.663655
S1	O3	1.454338
S1	O2	1.447559
O4	C26	1.433606
O4	C20	1.314128
O5	C17	1.213615
O6	C20	1.206207
O7	C27	1.429528
O7	C24	1.311580
N8	C17	1.367292
N8	H28	1.030556
N9	C22	1.464189
N9	C17	1.390965
N9	C21	1.383766
N10	C23	1.332206
N10	C21	1.320659
N11	C21	1.328043
N11	C24	1.320035
N12	C24	1.324770
N12	C23	1.323744
C13	C14	1.395526
C13	C15	1.385872
C14	C20	1.494826
C14	C16	1.387761
C15	C18	1.386306
C15	H29	1.080277
C16	C19	1.387645
C16	H30	1.082028
C18	C19	1.384486
C18	H31	1.081105
C19	H32	1.081334
C22	H34	1.089600
C22	H33	1.084855
C22	H35	1.083594
C23	C25	1.485109
C25	H36	1.092671
C25	H37	1.087925
C25	H38	1.086767
C26	H39	1.089809
C26	H40	1.089391
C26	H41	1.085458
C27	H43	1.090134
C27	H42	1.089141
C27	H44	1.085995

Solvation input


CPCM Dielectric	-0.04958306Eh
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	-1705.33777189	Eh
Nuclear Repulsion	2934.02338685	Eh
Electronic Energy	-4639.36115874	Eh
One Electron Energy	-8171.47948329	Eh
Two Electron Energy	3532.11832455	Eh
Potential Energy	-3404.51558517	Eh
Kinetic Energy	1699.17781328	Eh
Virial Ratio	2.00362526
Dispersion correction	-0.026027051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.09712	7.80538	-0.29174
y	3.06885	-2.44786	0.62100
z	10.58808	-8.04603	2.54206
μ [Debye]			6.69261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33777189	Eh
Final Single Point Energy	-1705.36379894
CPCM Dielectric	-0.04958306	Eh
Nuclear Repulsion	2934.02338685	Eh
Dispersion correction	-0.026027051	Eh

Report data

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