triasulfuron_CONF23_gas

Title:	triasulfuron_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428831
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_CONF23_gas
Cl	0.020042	-4.441594	0.995096
S	-1.696293	1.443606	-1.461791
O	-1.712399	-1.029979	0.125017
O	-1.622973	0.372275	-2.429476
O	-1.996736	2.790269	-1.875474
O	-0.560864	2.949836	0.892963
O	3.129082	-1.333480	-1.931947
N	-0.186500	1.395494	-0.729878
N	1.415237	1.859062	0.894131
N	3.463085	0.949402	1.283669
N	2.198902	0.224298	-0.563346
N	4.322334	-0.701655	-0.159674
C	-2.792582	1.027226	-0.134945
C	-2.697015	-0.208860	0.515033
C	-3.753902	1.951243	0.238096
C	-3.597848	-0.501491	1.533055
C	-4.651486	1.649851	1.248982
C	-4.567407	0.424971	1.887102
C	-1.507099	-2.241499	0.815418
C	0.147493	2.133832	0.367546
C	-0.304471	-2.896312	0.171236
C	2.384154	0.978986	0.514953
C	4.396570	0.083069	0.906182
C	3.209415	-0.580512	-0.861365
C	5.636862	0.007428	1.728757
C	1.994803	-1.204480	-2.780060
H	-3.790250	2.909252	-0.260036
H	-3.556291	-1.444554	2.059867
H	0.475069	0.696178	-1.070926
H	-5.401742	2.371118	1.539544
H	-5.260421	0.178843	2.680714
H	-1.312794	-2.062290	1.878504
H	-2.377951	-2.899874	0.731818
H	1.641031	2.402180	1.715128
H	0.580153	-2.267968	0.262303
H	-0.488530	-3.101651	-0.881776
H	6.390351	0.676537	1.308383
H	5.446079	0.322605	2.751269
H	6.048618	-0.998586	1.711999
H	1.886875	-0.188495	-3.160525
H	2.172064	-1.881885	-3.609896
H	1.069933	-1.488732	-2.276480

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	1.780997
S2	C13	1.770803
S2	N8	1.678537
S2	O4	1.445524
S2	O5	1.440452
O3	C19	1.409462
O3	C14	1.340081
O6	C20	1.201539
O7	C26	1.422155
O7	C24	1.311320
N8	C20	1.364197
N8	H29	1.021288
N9	C20	1.399988
N9	C22	1.362758
N9	H34	1.009949
N10	C23	1.328316
N10	C22	1.325101
N11	C22	1.329135
N11	C24	1.325772
N12	C23	1.325651
N12	C24	1.321225
C13	C14	1.399826
C13	C15	1.384595
C14	C16	1.390504
C15	C17	1.385058
C15	H27	1.080388
C16	C18	1.386984
C16	H28	1.081030
C17	C18	1.383690
C17	H30	1.080526
C18	H31	1.081974
C19	C21	1.513296
C19	H32	1.095455
C19	H33	1.094911
C21	H35	1.088884
C21	H36	1.088520
C23	C25	1.490193
C25	H37	1.091864
C25	H39	1.087147
C25	H38	1.086860
C26	H42	1.090769
C26	H40	1.090242
C26	H41	1.085784

Total SCF energy

	Value	Units
Total Energy	-2051.57326900	Eh
Nuclear Repulsion	2858.95794690	Eh
Electronic Energy	-4910.53121590	Eh
One Electron Energy	-8499.85210329	Eh
Two Electron Energy	3589.32088739	Eh
Potential Energy	-4096.85191467	Eh
Kinetic Energy	2045.27864566	Eh
Virial Ratio	2.00307764
Dispersion correction	-0.023820487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.70924	-3.43877	0.27047
y	-0.41898	-0.49854	-0.91752
z	3.87363	-2.67418	1.19945
μ [Debye]			3.89955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.573269	Eh
Final Single Point Energy	-2051.59708949
Nuclear Repulsion	2858.9579469	Eh
Dispersion correction	-0.023820487	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License