tribenuron_CONF48_octanol

Title:	tribenuron_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425962
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_CONF48_octanol
S	1.792667	-0.279318	-1.546472
O	2.019659	-1.279917	-2.567059
O	1.903598	1.128770	-1.885408
O	1.230622	1.640215	0.933787
O	0.469982	-2.576336	-0.309196
O	3.167184	2.749887	0.783465
O	-5.693292	0.162185	0.797141
N	0.248014	-0.429401	-0.953370
N	-1.522052	-1.551492	0.107034
N	-2.048197	0.623018	-0.600597
N	-3.630213	-0.727198	0.467272
N	-4.210997	1.444158	-0.246711
C	2.880785	-0.613813	-0.183286
C	3.176040	0.373867	0.758475
C	3.527490	-1.840082	-0.159350
C	4.134324	0.104182	1.726263
C	-0.215889	-1.581599	-0.392248
C	4.460815	-2.101811	0.831645
C	4.762824	-1.131578	1.772182
C	2.537799	1.725054	0.797535
C	-2.417897	-0.512904	-0.017899
C	-1.996957	-2.758858	0.784144
C	-2.977668	1.569058	-0.701307
C	-4.472989	0.279434	0.333280
C	-2.592939	2.850468	-1.350344
C	0.484192	2.859632	0.940666
C	-6.073070	-1.054461	1.440191
H	-0.387677	0.388028	-0.992499
H	3.318917	-2.589498	-0.908890
H	4.382809	0.861597	2.458090
H	4.957707	-3.062046	0.855481
H	5.497489	-1.329437	2.541106
H	-1.164003	-3.431197	0.942954
H	-2.423191	-2.502805	1.749690
H	-2.750695	-3.269317	0.187976
H	-2.535571	3.643420	-0.602318
H	-1.628919	2.771819	-1.846586
H	-3.348555	3.151250	-2.075451
H	0.786806	3.506076	1.764165
H	0.596893	3.394296	-0.002463
H	-0.553439	2.571564	1.077079
H	-5.470863	-1.242204	2.328815
H	-5.995307	-1.905504	0.764027
H	-7.111294	-0.918889	1.730798

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	1.775997
S1	N8	1.661399
S1	O3	1.452548
S1	O2	1.447177
O4	C26	1.429749
O4	C20	1.316994
O5	C17	1.211123
O6	C20	1.202749
O7	C27	1.427576
O7	C24	1.310746
N8	C17	1.362947
N8	H28	1.036255
N9	C22	1.463470
N9	C17	1.398660
N9	C21	1.377248
N10	C23	1.330057
N10	C21	1.329110
N11	C21	1.323262
N11	C24	1.319672
N12	C24	1.327257
N12	C23	1.320363
C13	C14	1.396281
C13	C15	1.386555
C14	C20	1.494852
C14	C16	1.388399
C15	C18	1.386243
C15	H29	1.080249
C16	C19	1.387164
C16	H30	1.082124
C18	C19	1.384620
C18	H31	1.081444
C19	H32	1.081723
C22	H35	1.088166
C22	H34	1.086056
C22	H33	1.082161
C23	C25	1.487036
C25	H36	1.091607
C25	H38	1.089590
C25	H37	1.087095
C26	H40	1.089981
C26	H39	1.089778
C26	H41	1.085481
C27	H42	1.089749
C27	H43	1.089733
C27	H44	1.086619

Solvation input


CPCM Dielectric	-0.04577139Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.34267499	Eh
Nuclear Repulsion	2870.54539943	Eh
Electronic Energy	-4575.88807442	Eh
One Electron Energy	-8043.15298912	Eh
Two Electron Energy	3467.26491470	Eh
Potential Energy	-3404.54563587	Eh
Kinetic Energy	1699.20296088	Eh
Virial Ratio	2.00361329
Dispersion correction	-0.025063174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.01666	10.73640	-2.28026
y	0.50122	-1.36504	-0.86382
z	9.91299	-7.06658	2.84641
μ [Debye]			9.52676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.34267499	Eh
Final Single Point Energy	-1705.36773816
CPCM Dielectric	-0.04577139	Eh
Nuclear Repulsion	2870.54539943	Eh
Dispersion correction	-0.025063174	Eh

Report data

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