tribenuron_CONF50_octanol

Title:	tribenuron_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425959
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_CONF50_octanol
S	1.794252	-0.282392	-1.547794
O	2.021812	-1.286386	-2.564865
O	1.905472	1.124868	-1.889725
O	1.229081	1.646740	0.923243
O	0.468145	-2.579204	-0.317020
O	3.170179	2.751110	0.790832
O	-5.691695	0.160828	0.805283
N	0.248487	-0.430774	-0.955641
N	-1.522696	-1.553363	0.103242
N	-2.050428	0.621402	-0.603349
N	-3.628487	-0.727755	0.472184
N	-4.214217	1.439999	-0.248314
C	2.880530	-0.613379	-0.182440
C	3.173289	0.375398	0.759157
C	3.527668	-1.839415	-0.155495
C	4.128350	0.106142	1.730332
C	-0.217601	-1.584262	-0.398699
C	4.456917	-2.100841	0.839448
C	4.755335	-1.130135	1.780630
C	2.537536	1.727844	0.798900
C	-2.417912	-0.513692	-0.017903
C	-1.997862	-2.760359	0.781057
C	-2.981799	1.565663	-0.705040
C	-4.472818	0.277348	0.337434
C	-2.599206	2.847433	-1.354589
C	0.487029	2.868725	0.935222
C	-6.068740	-1.052989	1.455075
H	-0.384299	0.388113	-0.993196
H	3.321342	-2.589878	-0.904639
H	4.374997	0.864456	2.461896
H	4.953067	-3.061394	0.866191
H	5.487185	-1.327196	2.552439
H	-1.169198	-3.442484	0.919203
H	-2.403938	-2.507167	1.756366
H	-2.767498	-3.258815	0.194920
H	-1.649984	2.760974	-1.877501
H	-3.370856	3.164600	-2.055094
H	-2.509374	3.632719	-0.601400
H	0.599260	3.405558	-0.006800
H	-0.551267	2.583777	1.073922
H	0.794064	3.511868	1.759809
H	-7.105602	-0.915796	1.749912
H	-5.462521	-1.237500	2.341661
H	-5.994550	-1.906694	0.781820

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	1.775878
S1	N8	1.661942
S1	O3	1.452469
S1	O2	1.447142
O4	C26	1.429696
O4	C20	1.316850
O5	C17	1.211127
O6	C20	1.203069
O7	C27	1.427496
O7	C24	1.310771
N8	C17	1.363069
N8	H28	1.035570
N9	C22	1.463576
N9	C17	1.398632
N9	C21	1.377318
N10	C23	1.330196
N10	C21	1.328996
N11	C21	1.323443
N11	C24	1.319577
N12	C24	1.327303
N12	C23	1.320320
C13	C14	1.396421
C13	C15	1.386607
C14	C20	1.494949
C14	C16	1.388460
C15	C18	1.386275
C15	H29	1.080269
C16	C19	1.387091
C16	H30	1.082156
C18	C19	1.384611
C18	H31	1.081454
C19	H32	1.081724
C22	H35	1.088281
C22	H34	1.086385
C22	H33	1.082157
C23	C25	1.487019
C25	H38	1.091805
C25	H37	1.089379
C25	H36	1.087168
C26	H39	1.090042
C26	H41	1.089884
C26	H40	1.085584
C27	H44	1.089765
C27	H43	1.089762
C27	H42	1.086662

Solvation input


CPCM Dielectric	-0.04574114Eh
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	-1705.34273108	Eh
Nuclear Repulsion	2869.88116493	Eh
Electronic Energy	-4575.22389601	Eh
One Electron Energy	-8041.82747481	Eh
Two Electron Energy	3466.60357880	Eh
Potential Energy	-3404.54123018	Eh
Kinetic Energy	1699.19849910	Eh
Virial Ratio	2.00361596
Dispersion correction	-0.025027797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.01639	10.74293	-2.27346
y	0.53679	-1.39083	-0.85404
z	9.95238	-7.09720	2.85518
μ [Debye]			9.52753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.34273108	Eh
Final Single Point Energy	-1705.36775887
CPCM Dielectric	-0.04574114	Eh
Nuclear Repulsion	2869.88116493	Eh
Dispersion correction	-0.025027797	Eh

Report data

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