tribenuron_CONF17_gas

Title:	tribenuron_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426011
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_CONF17_gas
S	1.650239	-0.282261	-1.632241
O	2.130084	-1.205536	-2.628276
O	1.596327	1.140673	-1.898670
O	2.292946	2.638465	1.319122
O	0.521366	-2.785576	-0.557989
O	0.479582	1.417339	0.864128
O	-3.041747	2.333740	-0.912293
N	0.082880	-0.669367	-1.209940
N	-1.555529	-1.962322	-0.117517
N	-3.511667	-1.192416	0.805780
N	-2.256345	0.228290	-0.567937
N	-4.254003	1.004108	0.397180
C	2.605047	-0.551868	-0.149082
C	2.621485	0.371596	0.897453
C	3.431345	-1.663110	-0.130127
C	3.496300	0.159094	1.955934
C	-0.249848	-1.863086	-0.636578
C	4.276984	-1.873940	0.947545
C	4.312591	-0.961011	1.986273
C	1.668976	1.517570	0.993043
C	-2.460907	-0.936816	0.041673
C	-1.909612	-3.254553	0.467064
C	-4.373982	-0.190502	0.949567
C	-3.172381	1.156643	-0.351324
C	-5.581351	-0.446146	1.787121
C	1.481652	3.793673	1.499031
C	-1.893134	2.592125	-1.710565
H	-0.592934	0.099704	-1.148164
H	3.413522	-2.359797	-0.954965
H	3.532484	0.867966	2.771836
H	4.911677	-2.749073	0.965716
H	4.978759	-1.114978	2.824468
H	-1.798561	-3.241538	1.550262
H	-2.941461	-3.492320	0.231076
H	-1.258874	-4.014966	0.054121
H	-5.356052	-1.146411	2.588032
H	-5.971544	0.482406	2.195512
H	-6.363537	-0.893797	1.170427
H	0.730755	3.642415	2.274203
H	2.158748	4.588843	1.796125
H	0.980412	4.070634	0.571979
H	-1.830403	1.914092	-2.562188
H	-0.974357	2.521068	-1.128896
H	-2.014004	3.608858	-2.073515

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	1.784407
S1	N8	1.668773
S1	O3	1.448666
S1	O2	1.440407
O4	C26	1.423050
O4	C20	1.323658
O5	C17	1.204963
O6	C20	1.200551
O7	C27	1.422432
O7	C24	1.310461
N8	C17	1.365437
N8	H28	1.025676
N9	C22	1.461838
N9	C17	1.408572
N9	C21	1.377212
N10	C23	1.329697
N10	C21	1.324118
N11	C21	1.330767
N11	C24	1.322075
N12	C24	1.324172
N12	C23	1.321597
C13	C14	1.395812
C13	C15	1.384914
C14	C20	1.493207
C14	C16	1.389547
C15	C18	1.385977
C15	H29	1.079837
C16	C19	1.386321
C16	H30	1.081436
C18	C19	1.383352
C18	H31	1.081214
C19	H32	1.081691
C22	H33	1.088953
C22	H34	1.084867
C22	H35	1.082686
C23	C25	1.491506
C25	H38	1.092025
C25	H36	1.087469
C25	H37	1.086850
C26	H39	1.089778
C26	H41	1.089667
C26	H40	1.085826
C27	H42	1.090379
C27	H43	1.089743
C27	H44	1.086319

Total SCF energy

	Value	Units
Total Energy	-1705.31174477	Eh
Nuclear Repulsion	2905.04600015	Eh
Electronic Energy	-4610.35774492	Eh
One Electron Energy	-8112.42677918	Eh
Two Electron Energy	3502.06903426	Eh
Potential Energy	-3404.56932202	Eh
Kinetic Energy	1699.25757725	Eh
Virial Ratio	2.00356283
Dispersion correction	-0.024966454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.85460	7.83819	-0.01641
y	3.13390	-2.67412	0.45978
z	10.79734	-8.96761	1.82973
μ [Debye]			4.79557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31174477	Eh
Final Single Point Energy	-1705.33671122
Nuclear Repulsion	2905.04600015	Eh
Dispersion correction	-0.024966454	Eh

Report data

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