triasulfuron_CONF30_gas

Title:	triasulfuron_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428824
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_CONF30_gas
Cl	0.063352	-1.430549	2.133239
S	-1.624461	1.271094	-1.497129
O	-1.670103	-1.452917	-0.412644
O	-1.463096	0.382125	-2.625509
O	-1.957225	2.659164	-1.697799
O	-0.635033	2.509892	1.067826
O	3.227437	-1.451680	-1.978078
N	-0.153627	1.157067	-0.701557
N	1.413815	1.571607	0.969711
N	3.483255	0.702704	1.332560
N	2.258606	0.038071	-0.561821
N	4.395816	-0.862240	-0.173725
C	-2.764282	0.605776	-0.316324
C	-2.665920	-0.722211	0.116751
C	-3.754747	1.444715	0.168916
C	-3.602037	-1.187872	1.033727
C	-4.680825	0.970612	1.080490
C	-4.596168	-0.344383	1.503479
C	-1.265439	-2.689460	0.121669
C	0.126293	1.797855	0.471122
C	0.096811	-2.568544	0.761717
C	2.408756	0.740111	0.559159
C	4.442433	-0.119303	0.923432
C	3.285765	-0.733470	-0.879771
C	5.675616	-0.189410	1.757114
C	2.092812	-1.321616	-2.825092
H	-3.788235	2.471845	-0.163904
H	-3.579702	-2.204740	1.396874
H	0.543480	0.523421	-1.093762
H	-5.453112	1.624095	1.460039
H	-5.312685	-0.731234	2.215951
H	-1.974185	-3.102863	0.838750
H	-1.195816	-3.397745	-0.708766
H	1.597255	2.044589	1.842724
H	0.834457	-2.202739	0.051269
H	0.420694	-3.540706	1.131446
H	6.285230	0.698223	1.578232
H	5.422670	-0.195793	2.815531
H	6.265801	-1.065888	1.505793
H	1.168988	-1.628237	-2.331173
H	1.969301	-0.300255	-3.186147
H	2.280806	-1.979859	-3.668272

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	1.782477
S2	C13	1.770915
S2	N8	1.676094
S2	O4	1.445526
S2	O5	1.441436
O3	C19	1.406514
O3	C14	1.343816
O6	C20	1.201112
O7	C26	1.421873
O7	C24	1.313585
N8	C20	1.365335
N8	H29	1.020436
N9	C20	1.399104
N9	C22	1.360090
N9	H34	1.009710
N10	C23	1.327819
N10	C22	1.324423
N11	C22	1.331165
N11	C24	1.323414
N12	C23	1.325851
N12	C24	1.321853
C13	C14	1.400278
C13	C15	1.385748
C14	C16	1.390683
C15	C17	1.383243
C15	H27	1.080225
C16	C18	1.385798
C16	H28	1.079998
C17	C18	1.383943
C17	H30	1.080521
C18	H31	1.081974
C19	C21	1.509969
C19	H33	1.093681
C19	H32	1.089692
C21	H36	1.089357
C21	H35	1.087507
C23	C25	1.490195
C25	H37	1.091568
C25	H38	1.088241
C25	H39	1.086137
C26	H40	1.091523
C26	H41	1.090318
C26	H42	1.086084

Total SCF energy

	Value	Units
Total Energy	-2051.56944575	Eh
Nuclear Repulsion	2963.06856994	Eh
Electronic Energy	-5014.63801569	Eh
One Electron Energy	-8708.81239777	Eh
Two Electron Energy	3694.17438208	Eh
Potential Energy	-4096.85640646	Eh
Kinetic Energy	2045.28696070	Eh
Virial Ratio	2.00307169
Dispersion correction	-0.027041645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.69217	-4.29958	0.39259
y	-10.38322	8.19723	-2.18599
z	0.32230	0.61300	0.93531
μ [Debye]			6.12540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.56944575	Eh
Final Single Point Energy	-2051.5964874
Nuclear Repulsion	2963.06856994	Eh
Dispersion correction	-0.027041645	Eh

Report data

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