tribenuron_CONF31_gas

Title:	tribenuron_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425997
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_CONF31_gas
S	1.700968	-0.656863	-1.662601
O	2.066860	-1.829664	-2.414452
O	1.744236	0.660668	-2.259752
O	2.766160	2.853857	0.170306
O	0.407871	-2.812718	-0.115560
O	0.805875	1.791416	0.335078
O	-5.397324	0.341961	1.526597
N	0.129111	-0.805158	-1.119851
N	-1.607884	-1.786554	0.132403
N	-2.075402	0.394054	-0.576817
N	-3.527537	-0.752746	0.853425
N	-4.007972	1.465741	0.201677
C	2.685231	-0.619216	-0.177235
C	2.833233	0.557951	0.556693
C	3.397773	-1.760379	0.151771
C	3.728428	0.569775	1.618341
C	-0.287774	-1.860968	-0.363887
C	4.264543	-1.739076	1.233355
C	4.433714	-0.574056	1.960691
C	2.005673	1.780589	0.316613
C	-2.417964	-0.676139	0.126412
C	-2.073809	-2.955075	0.874098
C	-2.887404	1.445270	-0.491073
C	-4.276158	0.333402	0.842770
C	-2.469999	2.669116	-1.230094
C	2.093084	4.087948	-0.048793
C	-5.750616	-0.822671	2.256776
H	-0.482739	0.023018	-1.174985
H	3.278931	-2.657226	-0.437974
H	3.870031	1.476927	2.190061
H	4.814210	-2.632292	1.496544
H	5.119974	-0.548946	2.796500
H	-1.985322	-2.803096	1.949240
H	-3.114805	-3.148238	0.636728
H	-1.474566	-3.811381	0.591554
H	-1.504028	3.006003	-0.852162
H	-2.334060	2.443658	-2.287979
H	-3.204947	3.460480	-1.118721
H	1.505693	4.056051	-0.966204
H	1.438084	4.343569	0.784251
H	2.872054	4.838725	-0.143544
H	-6.690144	-0.585650	2.747988
H	-4.998862	-1.073068	3.005532
H	-5.888447	-1.683369	1.601868

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	1.782275
S1	N8	1.669522
S1	O3	1.447187
S1	O2	1.440354
O4	C26	1.422679
O4	C20	1.323499
O5	C17	1.204747
O6	C20	1.199989
O7	C27	1.419276
O7	C24	1.313281
N8	C17	1.363822
N8	H28	1.031153
N9	C22	1.460356
N9	C17	1.412279
N9	C21	1.374513
N10	C23	1.331073
N10	C21	1.325591
N11	C21	1.328747
N11	C24	1.319191
N12	C24	1.328577
N12	C23	1.317571
C13	C14	1.395090
C13	C15	1.384996
C14	C20	1.495773
C14	C16	1.388744
C15	C18	1.386206
C15	H29	1.079934
C16	C19	1.386716
C16	H30	1.081591
C18	C19	1.383802
C18	H31	1.081313
C19	H32	1.081739
C22	H33	1.089430
C22	H34	1.085048
C22	H35	1.082674
C23	C25	1.489355
C25	H36	1.090608
C25	H37	1.090152
C25	H38	1.085730
C26	H40	1.090105
C26	H39	1.089811
C26	H41	1.086019
C27	H44	1.090277
C27	H43	1.090169
C27	H42	1.086361

Total SCF energy

	Value	Units
Total Energy	-1705.31228821	Eh
Nuclear Repulsion	2862.88739317	Eh
Electronic Energy	-4568.19968138	Eh
One Electron Energy	-8028.34479921	Eh
Two Electron Energy	3460.14511783	Eh
Potential Energy	-3404.57522421	Eh
Kinetic Energy	1699.26293599	Eh
Virial Ratio	2.00355999
Dispersion correction	-0.023918965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.98829	7.58241	-0.40588
y	5.08008	-4.55222	0.52786
z	10.23754	-8.24719	1.99035
μ [Debye]			5.33467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31228821	Eh
Final Single Point Energy	-1705.33620718
Nuclear Repulsion	2862.88739317	Eh
Dispersion correction	-0.023918965	Eh

Report data

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