tribenuron_CONF29_gas

Title:	tribenuron_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426000
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_CONF29_gas
S	1.685392	-0.686429	-1.657553
O	2.043948	-1.870040	-2.396001
O	1.722479	0.622789	-2.273578
O	2.760375	2.848459	0.097323
O	0.403807	-2.813981	-0.056171
O	0.803936	1.788610	0.318532
O	-5.385004	0.389605	1.558783
N	0.119754	-0.826623	-1.097842
N	-1.608128	-1.777812	0.188634
N	-2.079058	0.385287	-0.569829
N	-3.521297	-0.724359	0.899538
N	-4.003980	1.478398	0.196884
C	2.684710	-0.626360	-0.183672
C	2.836016	0.561504	0.532274
C	3.403901	-1.760692	0.153647
C	3.741035	0.590949	1.584892
C	-0.292525	-1.866152	-0.317825
C	4.281417	-1.721510	1.226129
C	4.453345	-0.546163	1.935883
C	2.003334	1.778406	0.280473
C	-2.417208	-0.666818	0.162178
C	-2.070354	-2.927454	0.962036
C	-2.888912	1.439574	-0.503739
C	-4.268728	0.362358	0.867524
C	-2.476010	2.644281	-1.276096
C	2.082547	4.075956	-0.143966
C	-5.736268	-0.756668	2.318646
H	-0.493826	-0.000466	-1.166440
H	3.281767	-2.665926	-0.422574
H	3.885275	1.506279	2.142861
H	4.837195	-2.608941	1.495929
H	5.147420	-0.507126	2.764677
H	-3.110953	-3.130507	0.730480
H	-1.468203	-3.788964	0.702600
H	-1.982180	-2.745551	2.032522
H	-1.501413	2.982719	-0.922555
H	-2.360531	2.395262	-2.331204
H	-3.204055	3.442659	-1.169484
H	1.444869	4.356052	0.694777
H	2.859376	4.823325	-0.276903
H	1.476370	4.017242	-1.047850
H	-4.979708	-0.991906	3.067479
H	-5.881669	-1.631688	1.684715
H	-6.671388	-0.505018	2.811110

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	1.781732
S1	N8	1.668578
S1	O3	1.447382
S1	O2	1.440418
O4	C26	1.422821
O4	C20	1.323506
O5	C17	1.204874
O6	C20	1.200045
O7	C27	1.419408
O7	C24	1.313261
N8	C17	1.363459
N8	H28	1.031369
N9	C22	1.460644
N9	C17	1.412486
N9	C21	1.374634
N10	C23	1.331072
N10	C21	1.325558
N11	C21	1.328918
N11	C24	1.319330
N12	C24	1.328682
N12	C23	1.317481
C13	C14	1.395168
C13	C15	1.384821
C14	C20	1.495865
C14	C16	1.388500
C15	C18	1.386285
C15	H29	1.079998
C16	C19	1.386940
C16	H30	1.081649
C18	C19	1.383745
C18	H31	1.081302
C19	H32	1.081741
C22	H35	1.089405
C22	H33	1.085217
C22	H34	1.082632
C23	C25	1.489410
C25	H36	1.090583
C25	H37	1.090229
C25	H38	1.085736
C26	H39	1.090219
C26	H41	1.089910
C26	H40	1.086138
C27	H43	1.090261
C27	H42	1.090170
C27	H44	1.086415

Total SCF energy

	Value	Units
Total Energy	-1705.31231477	Eh
Nuclear Repulsion	2863.59707758	Eh
Electronic Energy	-4568.90939235	Eh
One Electron Energy	-8029.76160788	Eh
Two Electron Energy	3460.85221553	Eh
Potential Energy	-3404.57304595	Eh
Kinetic Energy	1699.26073118	Eh
Virial Ratio	2.00356130
Dispersion correction	-0.023948791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.91491	7.52016	-0.39475
y	5.28068	-4.71703	0.56365
z	10.14345	-8.17041	1.97304
μ [Debye]			5.31133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31231477	Eh
Final Single Point Energy	-1705.33626356
Nuclear Repulsion	2863.59707758	Eh
Dispersion correction	-0.023948791	Eh

Report data

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