tribenuron_CONF40_water

Title:	tribenuron_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425932
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_CONF40_water
S	1.873656	-0.528690	-1.740167
O	2.112909	-1.737622	-2.503485
O	1.957625	0.744343	-2.429260
O	1.558833	2.069786	0.075158
O	0.651942	-2.488761	0.012922
O	0.751250	1.078544	1.911299
O	-5.203699	0.725263	1.404879
N	0.344359	-0.545577	-1.082842
N	-1.373231	-1.474315	0.234651
N	-1.948476	0.550577	-0.795127
N	-3.300210	-0.396813	0.863391
N	-3.923091	1.636438	-0.160699
C	2.931034	-0.573667	-0.308684
C	2.670819	0.173829	0.842404
C	4.002761	-1.451056	-0.359170
C	3.494653	0.001890	1.946616
C	-0.078075	-1.562648	-0.268463
C	4.841518	-1.575357	0.738287
C	4.583228	-0.856082	1.891790
C	1.541042	1.138609	1.000827
C	-2.225419	-0.396999	0.093135
C	-1.812313	-2.558751	1.115658
C	-2.819118	1.553195	-0.881854
C	-4.106820	0.634359	0.690426
C	-2.527154	2.643587	-1.847581
C	0.553542	3.088384	0.116369
C	-5.496461	-0.288315	2.368294
H	-0.326608	0.209679	-1.317469
H	4.189494	-2.051459	-1.237853
H	3.295091	0.557735	2.853124
H	5.681675	-2.254069	0.691080
H	5.221906	-0.965621	2.757304
H	-1.162881	-3.413320	0.984120
H	-1.785970	-2.254771	2.159300
H	-2.822659	-2.856319	0.856285
H	-2.390373	3.585033	-1.314105
H	-1.630926	2.435038	-2.425269
H	-3.367521	2.780453	-2.527870
H	0.593224	3.584680	-0.846633
H	-0.437003	2.673141	0.276685
H	0.775806	3.805231	0.904150
H	-6.439165	0.005201	2.820605
H	-4.727666	-0.339605	3.137847
H	-5.609770	-1.264253	1.898887

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	1.780229
S1	N8	1.664665
S1	O3	1.450004
S1	O2	1.449625
O4	C26	1.431730
O4	C20	1.313115
O5	C17	1.212348
O6	C20	1.206788
O7	C27	1.428712
O7	C24	1.312193
N8	C17	1.369707
N8	H28	1.037139
N9	C22	1.464571
N9	C17	1.392248
N9	C21	1.380891
N10	C23	1.330707
N10	C21	1.328009
N11	C21	1.322297
N11	C24	1.320550
N12	C24	1.327529
N12	C23	1.321268
C13	C14	1.396949
C13	C15	1.385987
C14	C20	1.494086
C14	C16	1.388362
C15	C18	1.386858
C15	H29	1.080480
C16	C19	1.387126
C16	H30	1.081917
C18	C19	1.383705
C18	H31	1.081084
C19	H32	1.081214
C22	H34	1.087330
C22	H35	1.084721
C22	H33	1.081366
C23	C25	1.485539
C25	H36	1.090700
C25	H38	1.089836
C25	H37	1.086481
C26	H41	1.088058
C26	H40	1.085959
C26	H39	1.084093
C27	H43	1.088985
C27	H44	1.088870
C27	H42	1.086015

Solvation input


CPCM Dielectric	-0.05593841Eh
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	-1705.33676449	Eh
Nuclear Repulsion	2923.52717396	Eh
Electronic Energy	-4628.86393845	Eh
One Electron Energy	-8149.85038718	Eh
Two Electron Energy	3520.98644873	Eh
Potential Energy	-3404.52535442	Eh
Kinetic Energy	1699.18858993	Eh
Virial Ratio	2.00361830
Dispersion correction	-0.026577274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.43605	9.37843	-1.05762
y	4.39947	-3.59245	0.80701
z	9.01125	-6.88374	2.12751
μ [Debye]			6.37789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33676449	Eh
Final Single Point Energy	-1705.36334176
CPCM Dielectric	-0.05593841	Eh
Nuclear Repulsion	2923.52717396	Eh
Dispersion correction	-0.026577274	Eh

Report data

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