ethoxisulfuron_CONF1543_gas

Title:	ethoxisulfuron_CONF1543_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427779
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ethoxisulfuron_CONF1543_gas
S	2.301067	0.088085	0.965141
O	2.209167	-1.340090	0.189536
O	3.312572	-0.690933	-2.140215
O	3.220171	-0.140541	2.029670
O	2.447480	1.146710	0.001891
O	-2.105134	2.180376	-1.220166
O	-5.555559	0.693557	1.509399
O	0.700567	-1.263111	3.206282
N	0.749948	0.288259	1.517567
N	-1.237794	-0.310346	2.553074
N	-1.646185	0.982127	0.666506
N	-3.394857	0.196206	2.041065
C	1.436981	-1.379116	-0.952340
C	2.021914	-1.020980	-2.174521
C	0.122235	-1.792185	-0.880650
C	1.226483	-1.050126	-3.316343
C	-0.659672	-1.827274	-2.028420
C	-0.103309	-1.445851	-3.235971
C	3.910376	-0.106127	-3.280246
C	0.142301	-0.494170	2.475668
C	-2.121486	0.324980	1.712052
C	5.306239	0.325033	-2.898807
C	-2.533321	1.544590	-0.148273
C	-4.267131	0.781874	1.233904
C	-3.896422	1.483462	0.091624
C	-0.712086	2.177234	-1.510735
C	-5.954547	-0.033716	2.660898
H	-0.284368	-2.103822	0.072635
H	1.636940	-0.777289	-4.278716
H	-1.689652	-2.150157	-1.972173
H	-0.701050	-1.463583	-4.137499
H	3.321646	0.756180	-3.614202
H	3.942454	-0.826101	-4.106821
H	0.121171	0.827851	0.907431
H	-1.670637	-0.822225	3.307361
H	5.910662	-0.524903	-2.584552
H	5.795831	0.789414	-3.754468
H	5.279989	1.048477	-2.085139
H	-4.619655	1.942993	-0.564127
H	-0.131807	2.679873	-0.736034
H	-0.328707	1.165026	-1.647706
H	-0.608311	2.726823	-2.442054
H	-5.652746	-1.079891	2.603109
H	-5.543633	0.396739	3.574333
H	-7.039070	0.029703	2.685674

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	N9	1.658678
S1	O2	1.627788
S1	O5	1.438740
S1	O4	1.424866
O2	C13	1.379012
O3	C19	1.413874
O3	C14	1.332631
O6	C26	1.423033
O6	C23	1.317772
O7	C27	1.419178
O7	C24	1.320509
O8	C20	1.198636
N9	C20	1.378183
N9	H34	1.028973
N10	C20	1.394434
N10	C21	1.375452
N10	H35	1.009119
N11	C23	1.329376
N11	C21	1.323223
N12	C24	1.324907
N12	C21	1.321479
C13	C14	1.401476
C13	C15	1.379972
C14	C16	1.391876
C15	C17	1.389239
C15	H28	1.082218
C16	C18	1.389750
C16	H29	1.081239
C17	C18	1.383186
C17	H30	1.080868
C18	H31	1.081832
C19	C22	1.509910
C19	H33	1.096639
C19	H32	1.096222
C22	H37	1.089727
C22	H36	1.089254
C22	H38	1.089089
C23	C25	1.385399
C24	C25	1.390847
C25	H39	1.079001
C26	H41	1.091011
C26	H40	1.090656
C26	H42	1.086357
C27	H43	1.090369
C27	H44	1.090186
C27	H45	1.086658

Total SCF energy

	Value	Units
Total Energy	-1726.36711077	Eh
Nuclear Repulsion	2916.46326693	Eh
Electronic Energy	-4642.83037770	Eh
One Electron Energy	-8164.19903242	Eh
Two Electron Energy	3521.36865471	Eh
Potential Energy	-3446.52263168	Eh
Kinetic Energy	1720.15552091	Eh
Virial Ratio	2.00361106
Dispersion correction	-0.026428847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.67266	-0.46723	-2.13989
y	2.42949	-1.98991	0.43958
z	-18.27563	16.49467	-1.78096
μ [Debye]			7.16417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36711077	Eh
Final Single Point Energy	-1726.39353962
Nuclear Repulsion	2916.46326693	Eh
Dispersion correction	-0.026428847	Eh

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