tribenuron_CONF39_water

Title:	tribenuron_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425934
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_CONF39_water
S	1.877412	-0.546808	-1.742930
O	2.128360	-1.758260	-2.496637
O	1.963733	0.721616	-2.438940
O	1.528329	2.072130	0.061910
O	0.651899	-2.488779	0.029006
O	0.705569	1.064258	1.881561
O	-5.132421	0.795601	1.479283
N	0.342314	-0.562650	-1.097794
N	-1.384195	-1.495354	0.208515
N	-1.973287	0.509022	-0.845512
N	-3.267426	-0.368981	0.895171
N	-3.905149	1.642048	-0.163466
C	2.921469	-0.576692	-0.300605
C	2.649496	0.183171	0.839129
C	3.998157	-1.449026	-0.333791
C	3.469372	0.032323	1.949593
C	-0.082855	-1.574222	-0.278377
C	4.831212	-1.554164	0.769784
C	4.563514	-0.819336	1.911574
C	1.507541	1.135184	0.982786
C	-2.227718	-0.409172	0.079618
C	-1.801643	-2.580655	1.099293
C	-2.830247	1.524030	-0.922665
C	-4.067777	0.667587	0.723203
C	-2.559387	2.584118	-1.927802
C	0.511281	3.078343	0.101865
C	-5.387970	-0.174435	2.496209
H	-0.335160	0.174679	-1.364053
H	4.191192	-2.059340	-1.204397
H	3.260729	0.598661	2.847587
H	5.674942	-2.229359	0.737582
H	5.198630	-0.912219	2.781727
H	-2.867510	-2.745801	0.992410
H	-1.289664	-3.493265	0.819342
H	-1.578141	-2.351339	2.140023
H	-1.648389	2.381193	-2.484262
H	-3.392786	2.658915	-2.627044
H	-2.465836	3.552441	-1.435496
H	0.597126	3.624715	-0.831463
H	-0.481626	2.643722	0.184052
H	0.679043	3.756498	0.937147
H	-4.579986	-0.208363	3.225545
H	-5.540188	-1.166336	2.073349
H	-6.301080	0.151584	2.985603

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	1.780800
S1	N8	1.665226
S1	O3	1.449407
S1	O2	1.448677
O4	C26	1.431240
O4	C20	1.313892
O5	C17	1.212750
O6	C20	1.206642
O7	C27	1.428430
O7	C24	1.312064
N8	C17	1.369486
N8	H28	1.036108
N9	C22	1.464796
N9	C17	1.391679
N9	C21	1.381281
N10	C23	1.330629
N10	C21	1.328036
N11	C21	1.322019
N11	C24	1.320836
N12	C24	1.327480
N12	C23	1.321259
C13	C14	1.396551
C13	C15	1.386119
C14	C20	1.493662
C14	C16	1.388554
C15	C18	1.386691
C15	H29	1.080602
C16	C19	1.387053
C16	H30	1.081972
C18	C19	1.383950
C18	H31	1.081113
C19	H32	1.081280
C22	H35	1.088879
C22	H33	1.083868
C22	H34	1.083214
C23	C25	1.485750
C25	H37	1.090453
C25	H38	1.090306
C25	H36	1.086620
C26	H41	1.088914
C26	H40	1.086975
C26	H39	1.084893
C27	H42	1.089000
C27	H43	1.088967
C27	H44	1.086078

Solvation input


CPCM Dielectric	-0.05601851Eh
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	-1705.33706449	Eh
Nuclear Repulsion	2925.83378961	Eh
Electronic Energy	-4631.17085410	Eh
One Electron Energy	-8154.48369799	Eh
Two Electron Energy	3523.31284389	Eh
Potential Energy	-3404.51876277	Eh
Kinetic Energy	1699.18169828	Eh
Virial Ratio	2.00362255
Dispersion correction	-0.026633009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.37219	9.30288	-1.06931
y	4.51850	-3.68774	0.83076
z	9.09295	-6.97191	2.12104
μ [Debye]			6.39624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33706449	Eh
Final Single Point Energy	-1705.3636975
CPCM Dielectric	-0.05601851	Eh
Nuclear Repulsion	2925.83378961	Eh
Dispersion correction	-0.026633009	Eh

Report data

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