ethametsulfuron_CONF415_gas

Title:	ethametsulfuron_CONF415_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428510
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_CONF415_gas
S	1.792233	-0.236083	-1.468177
O	1.796342	1.210557	-1.536192
O	2.138635	-1.034552	-2.615974
O	2.909543	2.319904	1.577659
O	0.967267	1.245985	1.311112
O	-2.998826	2.344137	-0.319197
O	0.549293	-2.864103	-0.742475
N	0.248353	-0.616368	-0.970910
N	-1.471038	-1.995956	-0.238269
N	-3.607958	-1.520650	0.360969
N	-2.167145	0.220399	-0.302263
N	-4.382483	0.724816	0.301659
N	-5.750609	-0.976210	0.943268
C	2.840519	-0.740750	-0.119032
C	3.013165	0.064886	1.006233
C	3.572000	-1.905680	-0.281911
C	3.950477	-0.315182	1.957938
C	4.482661	-2.284750	0.691873
C	4.675038	-1.487527	1.806588
C	2.166778	1.264092	1.284992
C	-0.152015	-1.888016	-0.667589
C	-2.447284	-1.052490	-0.055745
C	-4.545061	-0.582454	0.524329
C	-3.180371	1.062626	-0.104753
C	-1.723596	2.827664	-0.756373
C	2.214047	3.521189	1.890514
C	-1.495648	2.626018	-2.239003
C	-6.085993	-2.338969	1.264050
H	3.432389	-2.509941	-1.165906
H	-0.396226	0.153306	-0.756182
H	4.108246	0.303028	2.831144
H	5.046724	-3.199090	0.569504
H	5.393824	-1.773422	2.562639
H	-1.755897	3.891567	-0.523508
H	-0.922492	2.385667	-0.162284
H	-6.424229	-0.244366	1.083770
H	2.979278	4.258378	2.115017
H	1.618966	3.861470	1.043169
H	1.560515	3.395995	2.753812
H	-0.542697	3.074241	-2.518781
H	-1.450096	1.573397	-2.512725
H	-2.281040	3.101488	-2.825773
H	-5.536844	-2.703011	2.133180
H	-5.875824	-3.006578	0.430083
H	-7.149053	-2.389535	1.483713
H	-1.754031	-2.939923	-0.021062

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	1.781512
S1	N8	1.665970
S1	O2	1.448244
S1	O3	1.440481
O4	C26	1.422912
O4	C20	1.323666
O5	C20	1.199932
O6	C25	1.432178
O6	C24	1.311951
O7	C21	1.204237
N8	C21	1.367255
N8	H30	1.026639
N9	C21	1.391326
N9	C22	1.369854
N9	H46	1.009127
N10	C23	1.336061
N10	C22	1.319086
N11	C24	1.332285
N11	C22	1.326460
N12	C23	1.336027
N12	C24	1.313149
N13	C28	1.439616
N13	C23	1.335627
N13	H36	1.004540
C14	C15	1.394660
C14	C16	1.385156
C15	C20	1.494046
C15	C17	1.388794
C16	C18	1.386093
C16	H29	1.079847
C17	C19	1.386466
C17	H31	1.081464
C18	C19	1.383894
C18	H32	1.081277
C19	H33	1.081666
C25	C27	1.513543
C25	H35	1.090904
C25	H34	1.089568
C26	H39	1.089982
C26	H38	1.089911
C26	H37	1.086015
C27	H40	1.089631
C27	H42	1.089592
C27	H41	1.088582
C28	H43	1.090632
C28	H44	1.088749
C28	H45	1.086695

Total SCF energy

	Value	Units
Total Energy	-1760.69937321	Eh
Nuclear Repulsion	3030.79380168	Eh
Electronic Energy	-4791.49317489	Eh
One Electron Energy	-8438.80698096	Eh
Two Electron Energy	3647.31380607	Eh
Potential Energy	-3515.12925839	Eh
Kinetic Energy	1754.42988518	Eh
Virial Ratio	2.00357352
Dispersion correction	-0.025957373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.60457	8.04644	-0.55813
y	7.71989	-7.49942	0.22048
z	6.20315	-4.22613	1.97702
μ [Debye]			5.25159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.69937321	Eh
Final Single Point Energy	-1760.72533058
Nuclear Repulsion	3030.79380168	Eh
Dispersion correction	-0.025957373	Eh

Report data

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