triasulfuron_CONF31_gas

Title:	triasulfuron_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428823
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_CONF31_gas
Cl	0.182625	-1.428729	2.118879
S	-1.671221	1.206849	-1.567083
O	-1.623089	-1.456032	-0.361723
O	-1.515216	0.256352	-2.645025
O	-2.058009	2.568316	-1.838067
O	-0.662794	2.598430	0.906076
O	3.220960	-1.449721	-1.993822
N	-0.172536	1.186150	-0.813455
N	1.381921	1.646799	0.859213
N	3.415097	0.730415	1.304305
N	2.241101	0.076332	-0.625371
N	4.336909	-0.877739	-0.150203
C	-2.750396	0.581690	-0.309919
C	-2.609688	-0.722747	0.179029
C	-3.730204	1.428936	0.182109
C	-3.493383	-1.158310	1.160583
C	-4.606105	0.984149	1.155899
C	-4.479141	-0.307812	1.635743
C	-1.214173	-2.695341	0.160752
C	0.101292	1.864545	0.339625
C	0.167389	-2.581213	0.758929
C	2.369537	0.785684	0.493119
C	4.363506	-0.124624	0.941234
C	3.258412	-0.724976	-0.898623
C	5.560617	-0.226201	1.822878
C	2.122885	-1.290842	-2.883465
H	-3.794883	2.438984	-0.195156
H	-3.433440	-2.153890	1.574467
H	0.528525	0.541985	-1.180970
H	-5.370371	1.643630	1.541183
H	-5.154337	-0.670209	2.399582
H	-1.905446	-3.103294	0.897811
H	-1.173962	-3.404192	-0.671293
H	1.553322	2.134959	1.726324
H	0.885430	-2.227841	0.022482
H	0.495524	-3.552000	1.128249
H	6.096283	-1.154262	1.644187
H	6.238561	0.603019	1.611604
H	5.274417	-0.150343	2.869693
H	1.172268	-1.567337	-2.423593
H	2.044403	-0.267775	-3.252248
H	2.323094	-1.958239	-3.716537

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	1.782671
S2	C13	1.770848
S2	N8	1.677629
S2	O4	1.445594
S2	O5	1.441052
O3	C19	1.405731
O3	C14	1.342943
O6	C20	1.201366
O7	C26	1.422138
O7	C24	1.313818
N8	C20	1.365575
N8	H29	1.020540
N9	C20	1.399070
N9	C22	1.360489
N9	H34	1.009733
N10	C23	1.327551
N10	C22	1.324490
N11	C22	1.330675
N11	C24	1.323512
N12	C23	1.326320
N12	C24	1.321599
C13	C14	1.400152
C13	C15	1.385619
C14	C16	1.390712
C15	C17	1.383223
C15	H27	1.080143
C16	C18	1.385945
C16	H28	1.079848
C17	C18	1.384028
C17	H30	1.080491
C18	H31	1.081976
C19	C21	1.509819
C19	H33	1.093794
C19	H32	1.089743
C21	H36	1.089265
C21	H35	1.087570
C23	C25	1.490198
C25	H38	1.091719
C25	H39	1.087882
C25	H37	1.086354
C26	H40	1.091606
C26	H41	1.090333
C26	H42	1.086053

Total SCF energy

	Value	Units
Total Energy	-2051.56933048	Eh
Nuclear Repulsion	2967.40917253	Eh
Electronic Energy	-5018.97850301	Eh
One Electron Energy	-8717.49523920	Eh
Two Electron Energy	3698.51673619	Eh
Potential Energy	-4096.85856723	Eh
Kinetic Energy	2045.28923675	Eh
Virial Ratio	2.00307052
Dispersion correction	-0.027127444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.76589	-4.29735	0.46854
y	-10.24601	8.11752	-2.12848
z	0.88352	0.13449	1.01802
μ [Debye]			6.11424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.56933048	Eh
Final Single Point Energy	-2051.59645792
Nuclear Repulsion	2967.40917253	Eh
Dispersion correction	-0.027127444	Eh

Report data

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