tribenuron_CONF26_gas

Title:	tribenuron_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426003
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_CONF26_gas
S	1.654080	-0.709280	-1.613555
O	1.983313	-1.911179	-2.334847
O	1.680446	0.586683	-2.259023
O	2.858594	2.813193	-0.196543
O	0.388547	-2.801565	0.044012
O	0.882833	1.895694	0.316226
O	-5.440433	0.380954	1.588846
N	0.103994	-0.817351	-1.002538
N	-1.617365	-1.754336	0.303576
N	-2.080414	0.412177	-0.454388
N	-3.553133	-0.716498	0.969942
N	-4.034670	1.485814	0.265341
C	2.689954	-0.619487	-0.170167
C	2.870678	0.592637	0.492712
C	3.389487	-1.754129	0.206611
C	3.782836	0.649726	1.537420
C	-0.306054	-1.851444	-0.213165
C	4.277301	-1.686134	1.268612
C	4.475739	-0.485746	1.929304
C	2.071976	1.818271	0.175885
C	-2.431073	-0.647378	0.261244
C	-2.087688	-2.899170	1.079288
C	-2.901497	1.458965	-0.406339
C	-4.307353	0.365087	0.925044
C	-2.479778	2.669107	-1.165598
C	2.219367	4.033915	-0.551989
C	-5.800690	-0.769454	2.337845
H	-0.502135	0.014975	-1.065927
H	3.243714	-2.680090	-0.329886
H	3.949589	1.585773	2.053619
H	4.819573	-2.571552	1.570478
H	5.177444	-0.426587	2.750452
H	-1.440000	-3.743776	0.882267
H	-2.072874	-2.683849	2.146871
H	-3.104728	-3.148242	0.791856
H	-1.504350	3.000001	-0.807549
H	-2.363941	2.428143	-2.222722
H	-3.205141	3.469444	-1.055170
H	1.538297	3.887808	-1.390353
H	1.667361	4.459634	0.286480
H	3.015301	4.712114	-0.846066
H	-5.926219	-1.644067	1.698978
H	-6.748160	-0.525445	2.810229
H	-5.059516	-1.001751	3.102882

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	1.778895
S1	N8	1.669667
S1	O3	1.448048
S1	O2	1.439867
O4	C26	1.423065
O4	C20	1.321870
O5	C17	1.204716
O6	C20	1.199896
O7	C27	1.419233
O7	C24	1.313299
N8	C17	1.364037
N8	H28	1.031590
N9	C22	1.460677
N9	C17	1.412794
N9	C21	1.374507
N10	C23	1.331259
N10	C21	1.325801
N11	C21	1.328928
N11	C24	1.319352
N12	C24	1.328756
N12	C23	1.317557
C13	C14	1.393311
C13	C15	1.385179
C14	C20	1.496824
C14	C16	1.388058
C15	C18	1.385887
C15	H29	1.080038
C16	C19	1.386717
C16	H30	1.081874
C18	C19	1.384494
C18	H31	1.081271
C19	H32	1.081746
C22	H34	1.089181
C22	H35	1.085829
C22	H33	1.082440
C23	C25	1.489552
C25	H36	1.090481
C25	H37	1.090410
C25	H38	1.085765
C26	H40	1.090402
C26	H39	1.089981
C26	H41	1.086253
C27	H42	1.090347
C27	H44	1.090221
C27	H43	1.086456

Total SCF energy

	Value	Units
Total Energy	-1705.31240073	Eh
Nuclear Repulsion	2860.20887083	Eh
Electronic Energy	-4565.52127156	Eh
One Electron Energy	-8022.95319686	Eh
Two Electron Energy	3457.43192529	Eh
Potential Energy	-3404.57323472	Eh
Kinetic Energy	1699.26083399	Eh
Virial Ratio	2.00356129
Dispersion correction	-0.023932926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.70277	7.34010	-0.36267
y	5.29304	-4.74032	0.55272
z	9.45684	-7.60971	1.84713
μ [Debye]			4.98667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31240073	Eh
Final Single Point Energy	-1705.33633366
Nuclear Repulsion	2860.20887083	Eh
Dispersion correction	-0.023932926	Eh

Report data

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