ethametsulfuron_CONF432_water

Title:	ethametsulfuron_CONF432_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428398
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_CONF432_water
S	1.853903	0.060768	1.644976
O	2.248258	-0.429115	2.948553
O	1.879470	1.487596	1.375587
O	2.725068	1.883271	-1.809932
O	0.835974	0.748261	-1.424700
O	-2.791228	2.355806	-0.213897
O	0.577867	-2.605462	1.665312
N	0.280186	-0.376047	1.348224
N	-1.414502	-1.892253	0.878555
N	-3.443501	-1.556586	-0.087547
N	-2.051235	0.283609	0.376421
N	-4.136192	0.645199	-0.648452
N	-5.475394	-1.139018	-1.078570
C	2.834332	-0.759686	0.417431
C	2.919999	-0.245653	-0.877867
C	3.598666	-1.847194	0.808727
C	3.793637	-0.842290	-1.775032
C	4.449005	-2.447014	-0.108267
C	4.548123	-1.943560	-1.394124
C	2.035719	0.848850	-1.377676
C	-0.129311	-1.680271	1.325383
C	-2.338911	-1.012351	0.368297
C	-4.327970	-0.683534	-0.591559
C	-2.992220	1.056086	-0.157252
C	-1.558212	2.903249	0.284665
C	1.984144	2.971688	-2.375465
C	-1.566756	4.383701	0.005003
C	-5.887544	-2.519127	-1.151095
H	3.547294	-2.227125	1.818297
H	-0.364246	0.326375	0.950513
H	3.876469	-0.459907	-2.783379
H	5.038911	-3.301257	0.192378
H	5.216921	-2.403901	-2.107986
H	-1.477154	2.710348	1.356018
H	-0.717610	2.424391	-0.218728
H	-6.102759	-0.446511	-1.455158
H	1.435213	2.656590	-3.261733
H	1.292228	3.397952	-1.648560
H	2.720686	3.719986	-2.650929
H	-2.397554	4.885442	0.500686
H	-0.642582	4.818489	0.385008
H	-1.618375	4.591203	-1.063788
H	-6.021570	-2.826006	-2.187917
H	-6.831577	-2.662470	-0.627467
H	-5.142246	-3.161538	-0.696777
H	-1.690297	-2.865549	0.861503

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	1.772358
S1	N8	1.659956
S1	O3	1.452261
S1	O2	1.447347
O4	C26	1.432986
O4	C20	1.316083
O5	C20	1.204872
O6	C25	1.438258
O6	C24	1.316388
O7	C21	1.213108
N8	C21	1.367190
N8	H30	1.032891
N9	C21	1.377065
N9	C22	1.374454
N9	H46	1.011760
N10	C23	1.341094
N10	C22	1.313052
N11	C24	1.329278
N11	C22	1.327530
N12	C23	1.343706
N12	C24	1.311022
N13	C28	1.442161
N13	C23	1.327112
N13	H36	1.007458
C14	C15	1.396197
C14	C16	1.385638
C15	C20	1.493217
C15	C17	1.387128
C16	C18	1.386989
C16	H29	1.079916
C17	C19	1.388213
C17	H31	1.081592
C18	C19	1.384456
C18	H32	1.080790
C19	H33	1.081112
C25	C27	1.506659
C25	H34	1.091594
C25	H35	1.090560
C26	H38	1.090339
C26	H37	1.089074
C26	H39	1.085507
C27	H42	1.089971
C27	H40	1.089803
C27	H41	1.089744
C28	H43	1.089558
C28	H44	1.089005
C28	H45	1.083774

Solvation input


CPCM Dielectric	-0.05363098Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1760.73060264	Eh
Nuclear Repulsion	3033.19136185	Eh
Electronic Energy	-4793.92196449	Eh
One Electron Energy	-8445.05454472	Eh
Two Electron Energy	3651.13258023	Eh
Potential Energy	-3515.10363993	Eh
Kinetic Energy	1754.37303729	Eh
Virial Ratio	2.00362384
Dispersion correction	-0.025613617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.24818	8.30225	-0.94594
y	9.13689	-9.59231	-0.45542
z	-12.37703	9.15455	-3.22248
μ [Debye]			8.61463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.73060264	Eh
Final Single Point Energy	-1760.75621626
CPCM Dielectric	-0.05363098	Eh
Nuclear Repulsion	3033.19136185	Eh
Dispersion correction	-0.025613617	Eh

Report data

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