tribenuron_CONF11_gas

Title:	tribenuron_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426017
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_CONF11_gas
S	1.561364	0.055794	1.659895
O	1.497846	1.502859	1.640714
O	1.955856	-0.651538	2.851186
O	2.437795	2.408014	-1.680296
O	0.488719	-2.623951	1.051138
O	0.586132	1.257007	-1.194522
O	-3.103899	2.422392	0.259648
N	0.028593	-0.419625	1.206733
N	-1.585278	-1.933232	0.403824
N	-3.575568	-1.403476	-0.607940
N	-2.300555	0.299804	0.366551
N	-4.333061	0.825161	-0.688735
C	2.618561	-0.478942	0.326243
C	2.716948	0.243022	-0.864275
C	3.431970	-1.574276	0.563591
C	3.661928	-0.151402	-1.803120
C	-0.287613	-1.713259	0.908573
C	4.349130	-1.971120	-0.396965
C	4.466991	-1.257019	-1.575952
C	1.782517	1.349444	-1.230409
C	-2.507058	-0.975699	0.045391
C	-1.934098	-3.322481	0.111754
C	-4.452848	-0.464435	-0.951156
C	-3.234337	1.149356	-0.023504
C	-5.675217	-0.916325	-1.676042
C	1.648074	3.505833	-2.124223
C	-1.946240	2.850635	0.967951
H	-0.645704	0.314255	0.964197
H	3.349807	-2.113235	1.495609
H	3.761264	0.401131	-2.727303
H	4.975286	-2.833564	-0.214732
H	5.188517	-1.556013	-2.324282
H	-1.209575	-3.970120	0.588421
H	-2.925684	-3.542910	0.494532
H	-1.930755	-3.510283	-0.960284
H	-6.384825	-1.340515	-0.963191
H	-6.157196	-0.083467	-2.179935
H	-5.430524	-1.699472	-2.390540
H	2.351256	4.259982	-2.464808
H	0.989172	3.221737	-2.944581
H	1.045344	3.912000	-1.312354
H	-2.073075	3.919612	1.113650
H	-1.036099	2.666665	0.397766
H	-1.863068	2.364550	1.940704

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	1.783882
S1	N8	1.667563
S1	O2	1.448585
S1	O3	1.440527
O4	C26	1.423354
O4	C20	1.323767
O5	C17	1.205146
O6	C20	1.200487
O7	C27	1.423116
O7	C24	1.310652
N8	C17	1.364688
N8	H28	1.025710
N9	C22	1.461846
N9	C17	1.409643
N9	C21	1.376598
N10	C23	1.330119
N10	C21	1.323461
N11	C21	1.331426
N11	C24	1.321299
N12	C24	1.324700
N12	C23	1.321466
C13	C14	1.395796
C13	C15	1.384819
C14	C20	1.493782
C14	C16	1.389240
C15	C18	1.386122
C15	H29	1.079762
C16	C19	1.386406
C16	H30	1.081330
C18	C19	1.383417
C18	H31	1.081245
C19	H32	1.081663
C22	H35	1.088369
C22	H34	1.085519
C22	H33	1.082396
C23	C25	1.491258
C25	H36	1.091621
C25	H38	1.087980
C25	H37	1.086216
C26	H40	1.089885
C26	H41	1.089673
C26	H39	1.085911
C27	H44	1.090617
C27	H43	1.089639
C27	H42	1.086291

Total SCF energy

	Value	Units
Total Energy	-1705.31208202	Eh
Nuclear Repulsion	2896.32578232	Eh
Electronic Energy	-4601.63786434	Eh
One Electron Energy	-8094.97013347	Eh
Two Electron Energy	3493.33226913	Eh
Potential Energy	-3404.56779621	Eh
Kinetic Energy	1699.25571419	Eh
Virial Ratio	2.00356413
Dispersion correction	-0.024780355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.33959	7.44899	0.10940
y	0.85385	-0.76080	0.09304
z	-10.99131	9.15849	-1.83282
μ [Debye]			4.67293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31208202	Eh
Final Single Point Energy	-1705.33686237
Nuclear Repulsion	2896.32578232	Eh
Dispersion correction	-0.024780355	Eh

Report data

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