ethametsulfuron_CONF428_gas

Title:	ethametsulfuron_CONF428_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428498
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
ethametsulfuron_CONF428_gas
S	1.858699	-0.328589	-1.503470
O	1.869880	1.116626	-1.599507
O	2.225625	-1.151050	-2.627353
O	2.969069	2.333790	1.356887
O	1.012139	1.255139	1.256410
O	-2.887269	2.314258	-0.375765
O	0.574243	-2.939770	-0.787849
N	0.303650	-0.689061	-1.028498
N	-1.444159	-2.047870	-0.321877
N	-3.571614	-1.537668	0.283236
N	-2.101783	0.178974	-0.378004
N	-4.302185	0.720485	0.250670
N	-5.709578	-0.941683	0.884978
C	2.872683	-0.807941	-0.121232
C	3.036078	0.036778	0.975414
C	3.580015	-1.994660	-0.221402
C	3.940159	-0.324859	1.965033
C	4.456223	-2.355320	0.790246
C	4.639834	-1.518786	1.877751
C	2.209866	1.264549	1.183524
C	-0.116687	-1.955183	-0.729004
C	-2.404872	-1.089915	-0.134482
C	-4.492652	-0.585475	0.461329
C	-3.096610	1.036872	-0.162599
C	-1.589950	2.750090	-0.798271
C	2.293918	3.566671	1.577638
C	-1.646017	4.249962	-0.957531
C	-6.141918	-2.281345	1.179085
H	3.447738	-2.629720	-1.084803
H	-0.337892	0.089370	-0.834031
H	4.091549	0.324710	2.816658
H	5.001190	-3.286439	0.718575
H	5.332871	-1.790932	2.662450
H	-0.841592	2.464149	-0.057013
H	-1.322450	2.271368	-1.743583
H	-6.356067	-0.180129	1.001820
H	3.072021	4.314677	1.698786
H	1.667777	3.829002	0.724503
H	1.674678	3.533001	2.474213
H	-1.893685	4.742854	-0.017938
H	-0.670585	4.611331	-1.282945
H	-2.379619	4.548107	-1.705700
H	-5.326188	-2.971024	0.988413
H	-6.988104	-2.566297	0.552315
H	-6.438394	-2.378439	2.224613
H	-1.738559	-2.988585	-0.106229

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	C14	1.780035
S1	N8	1.665448
S1	O2	1.448446
S1	O3	1.440205
O4	C26	1.422869
O4	C20	1.322770
O5	C20	1.199980
O6	C25	1.432305
O6	C24	1.311861
O7	C21	1.204267
N8	C21	1.367276
N8	H30	1.027302
N9	C21	1.391591
N9	C22	1.369585
N9	H46	1.009019
N10	C23	1.336675
N10	C22	1.317671
N11	C24	1.331191
N11	C22	1.327119
N12	C23	1.336483
N12	C24	1.313127
N13	C28	1.438093
N13	C23	1.336889
N13	H36	1.005766
C14	C15	1.393873
C14	C16	1.385155
C15	C20	1.494442
C15	C17	1.388341
C16	C18	1.386091
C16	H29	1.079935
C17	C19	1.386588
C17	H31	1.081723
C18	C19	1.384258
C18	H32	1.081253
C19	H33	1.081719
C25	C27	1.509345
C25	H35	1.092861
C25	H34	1.091451
C26	H38	1.090280
C26	H39	1.090155
C26	H37	1.086110
C27	H41	1.089931
C27	H40	1.089549
C27	H42	1.089412
C28	H45	1.091079
C28	H44	1.090903
C28	H43	1.085094

Total SCF energy

	Value	Units
Total Energy	-1760.70020669	Eh
Nuclear Repulsion	3012.31128422	Eh
Electronic Energy	-4773.01149091	Eh
One Electron Energy	-8401.77156788	Eh
Two Electron Energy	3628.76007697	Eh
Potential Energy	-3515.12951992	Eh
Kinetic Energy	1754.42931323	Eh
Virial Ratio	2.00357432
Dispersion correction	-0.024985833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.30748	8.65114	-0.65634
y	11.73323	-11.41617	0.31706
z	8.68625	-6.71760	1.96865
μ [Debye]			5.33589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70020669	Eh
Final Single Point Energy	-1760.72519252
Nuclear Repulsion	3012.31128422	Eh
Dispersion correction	-0.024985833	Eh

Report data

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