tribenuron_CONF37_gas

Title:	tribenuron_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425991
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_CONF37_gas
S	1.861624	-0.282329	-1.605742
O	2.305010	-1.264578	-2.560259
O	1.932611	1.133616	-1.900446
O	2.834465	2.750263	0.731443
O	0.462085	-2.721933	-0.703354
O	0.817023	1.784931	0.828938
O	-5.526722	0.006731	1.079459
N	0.252543	-0.531156	-1.225658
N	-1.572063	-1.753164	-0.367024
N	-1.983975	0.545660	-0.542787
N	-3.576921	-0.908932	0.363347
N	-4.005560	1.410621	0.268625
C	2.710877	-0.569183	-0.069835
C	2.775287	0.431271	0.897519
C	3.367063	-1.776792	0.103328
C	3.523020	0.201139	2.043634
C	-0.217446	-1.729425	-0.768770
C	4.088539	-2.000345	1.265144
C	4.168009	-1.011743	2.231305
C	2.014563	1.716178	0.790556
C	-2.391032	-0.663876	-0.185028
C	-2.107106	-3.055551	0.020559
C	-2.815361	1.552173	-0.278268
C	-4.332724	0.155145	0.553577
C	-2.345310	2.919246	-0.634421
C	2.236277	4.034140	0.593988
C	-5.960916	-1.300110	1.420402
H	-0.353211	0.297090	-1.118904
H	3.314636	-2.534139	-0.664970
H	3.597370	0.971564	2.799632
H	4.593817	-2.945617	1.407489
H	4.739225	-1.178888	3.134576
H	-1.409785	-3.824376	-0.286118
H	-2.250043	-3.115747	1.098270
H	-3.065304	-3.222684	-0.463302
H	-2.204924	2.996603	-1.713389
H	-3.061995	3.669368	-0.314007
H	-1.376115	3.105833	-0.172155
H	3.058847	4.741463	0.543731
H	1.648955	4.093947	-0.322192
H	1.597793	4.275066	1.444205
H	-6.958559	-1.177816	1.832980
H	-5.311250	-1.760045	2.165335
H	-6.005100	-1.951710	0.547350

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	1.778349
S1	N8	1.671981
S1	O3	1.448030
S1	O2	1.439620
O4	C26	1.423047
O4	C20	1.321009
O5	C17	1.204622
O6	C20	1.200126
O7	C27	1.418661
O7	C24	1.313092
N8	C17	1.365828
N8	H28	1.031662
N9	C22	1.460378
N9	C17	1.413135
N9	C21	1.374911
N10	C23	1.332007
N10	C21	1.325392
N11	C21	1.329323
N11	C24	1.318971
N12	C24	1.328327
N12	C23	1.317461
C13	C14	1.393137
C13	C15	1.385238
C14	C20	1.497040
C14	C16	1.387676
C15	C18	1.385756
C15	H29	1.080095
C16	C19	1.386475
C16	H30	1.081950
C18	C19	1.384600
C18	H31	1.081253
C19	H32	1.081723
C22	H34	1.088814
C22	H35	1.086369
C22	H33	1.082312
C23	C25	1.488852
C25	H36	1.090809
C25	H38	1.089882
C25	H37	1.085811
C26	H41	1.090218
C26	H40	1.089913
C26	H39	1.086026
C27	H44	1.090300
C27	H43	1.090198
C27	H42	1.086493

Total SCF energy

	Value	Units
Total Energy	-1705.31228871	Eh
Nuclear Repulsion	2863.85472768	Eh
Electronic Energy	-4569.16701639	Eh
One Electron Energy	-8030.21740373	Eh
Two Electron Energy	3461.05038734	Eh
Potential Energy	-3404.56908071	Eh
Kinetic Energy	1699.25679200	Eh
Virial Ratio	2.00356361
Dispersion correction	-0.024096973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.91298	8.32341	-0.58957
y	2.72425	-2.66948	0.05477
z	9.59152	-7.72323	1.86829
μ [Debye]			4.98160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31228871	Eh
Final Single Point Energy	-1705.33638569
Nuclear Repulsion	2863.85472768	Eh
Dispersion correction	-0.024096973	Eh

Report data

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