triasulfuron_CONF29_gas

Title:	triasulfuron_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428825
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triasulfuron_CONF29_gas
Cl	0.057785	-4.430554	1.028493
S	-1.705161	1.426583	-1.466484
O	-1.691272	-1.030881	0.145344
O	-1.630516	0.340208	-2.417245
O	-2.024906	2.762583	-1.900170
O	-0.574006	2.952741	0.878634
O	3.124496	-1.325269	-1.935826
N	-0.187336	1.407033	-0.749597
N	1.404739	1.867181	0.885372
N	3.454721	0.961918	1.277488
N	2.194756	0.236285	-0.571988
N	4.319004	-0.686388	-0.166469
C	-2.779778	1.021640	-0.118903
C	-2.670183	-0.206637	0.543326
C	-3.731638	1.951011	0.264763
C	-3.550970	-0.487795	1.582001
C	-4.607046	1.662327	1.298372
C	-4.511123	0.444121	1.947225
C	-1.476014	-2.236398	0.843309
C	0.139093	2.140763	0.353188
C	-0.272437	-2.889405	0.198942
C	2.376677	0.989758	0.507616
C	4.391437	0.099362	0.898824
C	3.205797	-0.568493	-0.868129
C	5.632767	0.028990	1.720202
C	1.985548	-1.204969	-2.778895
H	-3.777115	2.903519	-0.242897
H	-3.500341	-1.425753	2.116882
H	0.478513	0.710433	-1.088322
H	-5.348575	2.388816	1.598153
H	-5.187080	0.207553	2.758263
H	-1.277593	-2.049008	1.904171
H	-2.344068	-2.899470	0.768170
H	1.625972	2.411004	1.707101
H	0.610469	-2.258274	0.286751
H	-0.457063	-3.099319	-0.853055
H	6.053098	-0.973314	1.697850
H	6.379969	0.706949	1.302654
H	5.440510	0.337504	2.744502
H	1.060711	-1.466361	-2.262972
H	1.886526	-0.197169	-3.183282
H	2.149787	-1.904113	-3.593335

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.781107
S2	C13	1.770524
S2	N8	1.678720
S2	O4	1.445589
S2	O5	1.440561
O3	C19	1.409526
O3	C14	1.340162
O6	C20	1.201629
O7	C26	1.422125
O7	C24	1.311220
N8	C20	1.364203
N8	H29	1.021441
N9	C20	1.399974
N9	C22	1.362804
N9	H34	1.009914
N10	C23	1.328468
N10	C22	1.325012
N11	C22	1.329045
N11	C24	1.325734
N12	C23	1.325707
N12	C24	1.321157
C13	C14	1.399722
C13	C15	1.384546
C14	C16	1.390569
C15	C17	1.384928
C15	H27	1.080305
C16	C18	1.386993
C16	H28	1.080938
C17	C18	1.383560
C17	H30	1.080518
C18	H31	1.081973
C19	C21	1.513349
C19	H32	1.095406
C19	H33	1.094910
C21	H35	1.088834
C21	H36	1.088507
C23	C25	1.490139
C25	H38	1.091918
C25	H37	1.087102
C25	H39	1.086892
C26	H40	1.090791
C26	H41	1.090410
C26	H42	1.085859

Total SCF energy

	Value	Units
Total Energy	-2051.57316992	Eh
Nuclear Repulsion	2861.71840001	Eh
Electronic Energy	-4913.29156993	Eh
One Electron Energy	-8505.36803239	Eh
Two Electron Energy	3592.07646246	Eh
Potential Energy	-4096.85460371	Eh
Kinetic Energy	2045.28143379	Eh
Virial Ratio	2.00307622
Dispersion correction	-0.023916304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.80187	-3.49844	0.30343
y	-0.32550	-0.56471	-0.89022
z	3.97719	-2.75385	1.22334
μ [Debye]			3.92221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.57316992	Eh
Final Single Point Energy	-2051.59708623
Nuclear Repulsion	2861.71840001	Eh
Dispersion correction	-0.023916304	Eh

Report data

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