triasulfuron_CONF49_gas

Title:	triasulfuron_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428819
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_CONF49_gas
Cl	-2.388610	-4.554130	-0.813664
S	-1.434422	1.337185	-1.382496
O	-1.183528	-0.975409	0.425385
O	-1.345696	0.158835	-2.218988
O	-1.875153	2.595295	-1.927378
O	-0.273039	3.307270	0.560030
O	3.359731	-1.499728	-1.297420
N	0.114309	1.498038	-0.769454
N	1.784382	2.379067	0.592956
N	3.907157	1.670781	1.007606
N	2.517545	0.419196	-0.419538
N	4.701436	-0.321462	0.034755
C	-2.413773	0.993906	0.051625
C	-2.221832	-0.185827	0.772708
C	-3.395300	1.902959	0.416248
C	-3.059221	-0.456826	1.848016
C	-4.225801	1.622954	1.487057
C	-4.055609	0.442484	2.193040
C	-1.371374	-2.377031	0.380610
C	0.462781	2.453639	0.143987
C	-2.246596	-2.774354	-0.794406
C	2.761746	1.452663	0.376439
C	4.844593	0.754486	0.796846
C	3.520818	-0.437711	-0.544600
C	6.157336	0.930497	1.480628
C	2.120401	-1.684472	-1.966712
H	-3.505342	2.821439	-0.142164
H	-2.926494	-1.355170	2.435797
H	0.783042	0.751666	-0.972944
H	-4.995237	2.326532	1.771494
H	-4.697442	0.218756	3.034747
H	-0.376329	-2.805928	0.267071
H	-1.788137	-2.768977	1.312377
H	2.039604	3.116323	1.234126
H	-1.816467	-2.447790	-1.737857
H	-3.250231	-2.359897	-0.708776
H	6.235139	1.914001	1.934680
H	6.270130	0.174205	2.258874
H	6.972641	0.780576	0.774802
H	2.212884	-2.625633	-2.500660
H	1.285522	-1.745887	-1.267486
H	1.919312	-0.884747	-2.680397

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	1.785537
S2	C13	1.770218
S2	N8	1.673398
S2	O4	1.447791
S2	O5	1.440132
O3	C19	1.414862
O3	C14	1.349870
O6	C20	1.201336
O7	C26	1.420571
O7	C24	1.311704
N8	C20	1.367107
N8	H29	1.022587
N9	C20	1.397771
N9	C22	1.363944
N9	H34	1.009843
N10	C23	1.327706
N10	C22	1.325863
N11	C22	1.327128
N11	C24	1.325325
N12	C23	1.326251
N12	C24	1.320237
C13	C14	1.395913
C13	C15	1.386623
C14	C16	1.389586
C15	C17	1.383751
C15	H27	1.080527
C16	C18	1.385853
C16	H28	1.081723
C17	C18	1.385961
C17	H30	1.080721
C18	H31	1.081885
C19	C21	1.518072
C19	H33	1.093391
C19	H32	1.089476
C21	H36	1.089215
C21	H35	1.087085
C23	C25	1.490581
C25	H38	1.091039
C25	H39	1.088756
C25	H37	1.086046
C26	H41	1.090739
C26	H42	1.090570
C26	H40	1.086019

Total SCF energy

	Value	Units
Total Energy	-2051.57224294	Eh
Nuclear Repulsion	2837.13301017	Eh
Electronic Energy	-4888.70525311	Eh
One Electron Energy	-8456.39237148	Eh
Two Electron Energy	3567.68711837	Eh
Potential Energy	-4096.85217101	Eh
Kinetic Energy	2045.27992807	Eh
Virial Ratio	2.00307651
Dispersion correction	-0.023894719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.47516	-7.11287	0.36229
y	0.04413	-0.73342	-0.68929
z	7.59926	-6.12089	1.47837
μ [Debye]			4.24713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.57224294	Eh
Final Single Point Energy	-2051.59613766
Nuclear Repulsion	2837.13301017	Eh
Dispersion correction	-0.023894719	Eh

Report data

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