triasulfuron_CONF28_gas

Title:	triasulfuron_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428826
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_CONF28_gas
Cl	0.913915	3.241082	1.237281
S	-1.939615	0.238176	-1.648470
O	-1.259015	1.033052	1.112414
O	-2.612646	-0.454467	-2.718890
O	-1.476719	1.596804	-1.817113
O	-1.501510	-2.561927	-0.612498
O	3.534226	1.214277	-1.150352
N	-0.541650	-0.591174	-1.229341
N	0.708860	-2.292239	-0.245018
N	2.883707	-2.357646	0.425557
N	2.066659	-0.462303	-0.704838
N	4.313094	-0.537690	-0.016665
C	-2.956275	0.106403	-0.204407
C	-2.518147	0.577593	1.038739
C	-4.221796	-0.435562	-0.351310
C	-3.389980	0.514309	2.120563
C	-5.084560	-0.493033	0.730589
C	-4.663218	-0.012190	1.957270
C	-0.735198	1.391252	2.367191
C	-0.536368	-1.852341	-0.710921
C	0.715983	1.753683	2.195390
C	1.922138	-1.672940	-0.180127
C	4.055632	-1.735955	0.488700
C	3.289385	0.046918	-0.614847
C	5.179413	-2.434882	1.175341
C	2.500069	1.872117	-1.878300
H	-4.525850	-0.818286	-1.314917
H	-3.094523	0.871772	3.096878
H	0.323186	-0.047843	-1.203627
H	-6.072384	-0.915187	0.613605
H	-5.326923	-0.049216	2.810923
H	-1.283557	2.233372	2.802463
H	-0.795878	0.548477	3.068491
H	0.688480	-3.219565	0.154248
H	1.262538	0.954258	1.698146
H	1.163301	1.924689	3.172867
H	5.985616	-2.623015	0.465911
H	5.592472	-1.798549	1.957523
H	4.853340	-3.377495	1.604551
H	2.943842	2.794947	-2.240095
H	2.168894	1.273656	-2.727554
H	1.643832	2.111252	-1.248685

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	1.780311
S2	C13	1.770954
S2	N8	1.678629
S2	O5	1.445193
S2	O4	1.441709
O3	C19	1.406114
O3	C14	1.341001
O6	C20	1.201956
O7	C26	1.425532
O7	C24	1.307455
N8	C20	1.363572
N8	H29	1.021671
N9	C20	1.400417
N9	C22	1.363740
N9	H34	1.009833
N10	C23	1.328117
N10	C22	1.326759
N11	C24	1.327578
N11	C22	1.327347
N12	C23	1.325715
N12	C24	1.321956
C13	C14	1.399781
C13	C15	1.384504
C14	C16	1.390842
C15	C17	1.384980
C15	H27	1.080493
C16	C18	1.387444
C16	H28	1.080863
C17	C18	1.383288
C17	H30	1.080600
C18	H31	1.081942
C19	C21	1.505589
C19	H33	1.098077
C19	H32	1.095137
C21	H35	1.088602
C21	H36	1.088484
C23	C25	1.490925
C25	H37	1.090251
C25	H38	1.089654
C25	H39	1.085847
C26	H41	1.090442
C26	H42	1.089377
C26	H40	1.086023

Total SCF energy

	Value	Units
Total Energy	-2051.57219109	Eh
Nuclear Repulsion	2914.33599910	Eh
Electronic Energy	-4965.90819019	Eh
One Electron Energy	-8611.13540981	Eh
Two Electron Energy	3645.22721962	Eh
Potential Energy	-4096.85208213	Eh
Kinetic Energy	2045.27989104	Eh
Virial Ratio	2.00307650
Dispersion correction	-0.025135776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.78826	-4.18815	0.60010
y	-5.18142	4.90750	-0.27392
z	10.43924	-8.08249	2.35676
μ [Debye]			6.22063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.57219109	Eh
Final Single Point Energy	-2051.59732687
Nuclear Repulsion	2914.3359991	Eh
Dispersion correction	-0.025135776	Eh

Report data

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