ethametsulfuron_CONF454_gas

Title:	ethametsulfuron_CONF454_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428480
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_CONF454_gas
S	1.822028	0.116958	1.524922
O	2.164196	-0.337911	2.847935
O	1.829971	1.526537	1.192483
O	2.965200	1.791614	-2.026493
O	1.016698	0.789805	-1.579491
O	-2.927678	2.296203	-0.345318
O	0.555298	-2.597721	1.576851
N	0.277295	-0.377527	1.144546
N	-1.462580	-1.890676	0.857429
N	-3.593113	-1.587344	0.134219
N	-2.131939	0.254521	0.267811
N	-4.336162	0.583750	-0.483121
N	-5.726838	-1.213768	-0.595885
C	2.869849	-0.739035	0.367151
C	3.051282	-0.261234	-0.929981
C	3.591646	-1.824314	0.835827
C	3.988008	-0.884629	-1.743526
C	4.501888	-2.453051	0.000797
C	4.703550	-1.979791	-1.284043
C	2.214295	0.828712	-1.516521
C	-0.137673	-1.677272	1.226454
C	-2.427486	-1.031804	0.403541
C	-4.516598	-0.728386	-0.307059
C	-3.131621	1.010480	-0.181755
C	-1.633885	2.841666	-0.064456
C	2.279716	2.881997	-2.631047
C	-1.700004	4.324540	-0.338135
C	-6.082348	-2.604724	-0.489236
H	3.445312	-2.172210	1.847595
H	-0.362088	0.309296	0.727486
H	4.152977	-0.519846	-2.748273
H	5.059284	-3.305820	0.362970
H	5.422824	-2.459712	-1.933922
H	-1.364986	2.653605	0.977880
H	-0.882169	2.360948	-0.693183
H	-6.391531	-0.548296	-0.948380
H	3.051468	3.552989	-2.996861
H	1.653638	2.555498	-3.461469
H	1.658343	3.405170	-1.903937
H	-0.729250	4.771497	-0.124841
H	-1.945558	4.528593	-1.379800
H	-2.440211	4.816432	0.291816
H	-5.531624	-3.224476	-1.198437
H	-7.144538	-2.705476	-0.697626
H	-5.891212	-2.988424	0.512131
H	-1.754983	-2.854276	0.923309

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	1.780754
S1	N8	1.665954
S1	O3	1.448272
S1	O2	1.440260
O4	C26	1.422782
O4	C20	1.323295
O5	C20	1.199882
O6	C25	1.431892
O6	C24	1.312032
O7	C21	1.204248
N8	C21	1.366837
N8	H30	1.026877
N9	C21	1.391797
N9	C22	1.369204
N9	H46	1.009141
N10	C23	1.336174
N10	C22	1.319032
N11	C24	1.331521
N11	C22	1.326802
N12	C23	1.336135
N12	C24	1.312950
N13	C28	1.439625
N13	C23	1.335551
N13	H36	1.004451
C14	C15	1.394189
C14	C16	1.385092
C15	C20	1.494175
C15	C17	1.388500
C16	C18	1.386047
C16	H29	1.079870
C17	C19	1.386544
C17	H31	1.081572
C18	C19	1.384000
C18	H32	1.081238
C19	H33	1.081676
C25	C27	1.509366
C25	H34	1.092766
C25	H35	1.091542
C26	H39	1.090185
C26	H38	1.090035
C26	H37	1.086118
C27	H40	1.089784
C27	H41	1.089495
C27	H42	1.089359
C28	H43	1.091034
C28	H45	1.089263
C28	H44	1.087118

Total SCF energy

	Value	Units
Total Energy	-1760.70051431	Eh
Nuclear Repulsion	3010.38258148	Eh
Electronic Energy	-4771.08309578	Eh
One Electron Energy	-8397.93592395	Eh
Two Electron Energy	3626.85282817	Eh
Potential Energy	-3515.13052673	Eh
Kinetic Energy	1754.43001242	Eh
Virial Ratio	2.00357410
Dispersion correction	-0.024897134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.07478	8.46017	-0.61461
y	8.49600	-8.77008	-0.27409
z	-11.75521	9.76264	-1.99257
μ [Debye]			5.34575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70051431	Eh
Final Single Point Energy	-1760.72541144
Nuclear Repulsion	3010.38258148	Eh
Dispersion correction	-0.024897134	Eh

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