nicosulfuron_CONF135_gas

Title:	nicosulfuron_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428762
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
nicosulfuron_CONF135_gas
S	0.023889	-2.753758	-0.057798
O	-0.548266	-3.304634	-1.275913
O	-1.296514	-1.804808	0.487486
O	-3.386508	1.147357	0.544098
O	2.782023	-2.099222	0.710145
O	-0.362304	2.138688	-2.748469
O	3.812169	4.023093	-2.005290
N	-4.241025	-0.931525	0.828865
N	0.971224	-1.437376	-0.500911
N	-0.091982	-1.323089	2.368147
N	2.854656	-0.086865	-0.307165
N	1.208040	1.002887	-1.539072
N	3.329526	1.964358	-1.151543
C	-1.170430	-1.133912	1.646456
C	-2.205409	-0.261588	1.993349
C	-3.333490	0.043516	1.053247
C	-2.046329	0.450671	3.167730
C	-0.921826	0.242078	3.956829
C	0.028626	-0.654982	3.508853
C	-4.225043	-2.231823	1.452760
C	-5.271539	-0.740451	-0.164465
C	2.225407	-1.279886	0.025752
C	2.431173	1.001178	-1.033259
C	0.847755	2.080331	-2.230521
C	2.958289	3.026239	-1.850001
C	1.702926	3.152133	-2.431915
C	-1.290058	1.100921	-2.458092
C	5.093762	3.914580	-1.407518
H	-2.801146	1.167782	3.463413
H	0.592025	-0.681514	-1.083565
H	0.930660	-0.846539	4.077176
H	-5.231955	-2.484406	1.791169
H	-3.894261	-3.006997	0.758165
H	-3.577000	-2.248466	2.324723
H	-6.260458	-0.858005	0.283350
H	-5.170306	-1.477572	-0.964490
H	-5.199353	0.254190	-0.591308
H	3.793788	-0.009851	0.052685
H	1.409680	4.025948	-2.992830
H	-1.490217	1.025259	-1.389420
H	-0.952572	0.135900	-2.840260
H	-2.208856	1.380539	-2.965506
H	5.615015	4.833417	-1.663043
H	5.650937	3.060868	-1.794469
H	5.028321	3.823718	-0.322818
H	-0.782061	0.775211	4.885929

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O3	1.715023
S1	N9	1.681266
S1	O2	1.454177
O3	C14	1.345069
O4	C16	1.216762
O5	C22	1.203963
O6	C27	1.421973
O6	C24	1.317543
O7	C28	1.418304
O7	C25	1.321720
N8	C21	1.444013
N8	C20	1.442316
N8	C16	1.350804
N9	C22	1.369362
N9	H30	1.026940
N10	C19	1.327450
N10	C14	1.311364
N11	C22	1.389276
N11	C23	1.374914
N11	H38	1.008659
N12	C24	1.329960
N12	C23	1.323595
N13	C25	1.324104
N13	C23	1.322401
C14	C15	1.397306
C15	C16	1.499816
C15	C17	1.382675
C17	C18	1.389495
C17	H29	1.082324
C18	C19	1.381578
C18	H46	1.080274
C19	H31	1.083213
C20	H33	1.092142
C20	H32	1.091875
C20	H34	1.086534
C21	H36	1.092536
C21	H35	1.091933
C21	H37	1.084766
C24	C26	1.385870
C25	C26	1.389392
C26	H39	1.078968
C27	H41	1.091428
C27	H40	1.089884
C27	H42	1.086207
C28	H45	1.090464
C28	H44	1.090412
C28	H43	1.086857

Total SCF energy

	Value	Units
Total Energy	-1760.65511591	Eh
Nuclear Repulsion	2984.41657560	Eh
Electronic Energy	-4745.07169151	Eh
One Electron Energy	-8345.95765018	Eh
Two Electron Energy	3600.88595868	Eh
Potential Energy	-3515.17208932	Eh
Kinetic Energy	1754.51697341	Eh
Virial Ratio	2.00349848
Dispersion correction	-0.025030266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.46285	13.01505	-0.44780
y	7.75666	-6.70302	1.05364
z	1.35022	-0.54203	0.80819
μ [Debye]			3.56202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.65511591	Eh
Final Single Point Energy	-1760.68014617
Nuclear Repulsion	2984.4165756	Eh
Dispersion correction	-0.025030266	Eh

Report data

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