mesosulfuron_CONF287_water

Title:	mesosulfuron_CONF287_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428853
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF287_water
S	-0.243762	0.988169	-1.638494
S	5.733404	0.286614	-0.521320
O	0.684103	0.646129	-2.694524
O	-1.413547	1.793099	-1.942483
O	-1.968240	3.795626	0.540568
O	6.158332	-0.079960	0.824803
O	6.732777	0.437579	-1.570256
O	-2.185457	1.621182	1.024902
O	1.128579	-1.382654	-0.548287
O	-4.017890	-5.085628	1.873403
O	-5.159385	-1.178503	-0.351646
N	4.911747	1.699015	-0.452506
N	-0.872644	-0.399548	-0.978155
N	-0.746823	-2.441063	0.121068
N	-2.374171	-3.764327	0.990656
N	-2.959113	-1.770429	-0.130975
C	0.653932	1.769672	-0.325593
C	2.777049	2.323876	0.649321
C	4.278521	2.216511	0.735418
C	2.037446	1.681153	-0.332052
C	-0.022914	2.521874	0.630240
C	2.106302	3.083042	1.601128
C	0.726506	3.191245	1.588148
C	-1.511811	2.576695	0.732857
C	4.559512	-0.931038	-1.049961
C	-0.083214	-1.400286	-0.479159
C	-2.093128	-2.656583	0.329373
C	-3.381234	3.994984	0.671300
C	-3.659953	-3.997745	1.212231
C	-4.245343	-2.023449	0.093720
C	-4.670531	-3.148901	0.777756
C	-3.007302	-5.974548	2.344778
C	-4.743441	-0.014722	-1.063230
H	4.533463	1.584033	1.586733
H	4.697557	3.197424	0.964079
H	2.540128	1.122406	-1.107607
H	2.667353	3.603992	2.367022
H	0.232452	3.790726	2.340881
H	5.097953	2.340362	-1.212162
H	-1.887167	-0.456637	-0.813383
H	4.149547	-0.647668	-2.016543
H	3.766575	-1.020027	-0.311514
H	5.077259	-1.885329	-1.139345
H	-3.550397	5.048999	0.475921
H	-3.724092	3.751608	1.676006
H	-3.930159	3.400163	-0.058205
H	-5.715272	-3.351336	0.961919
H	-2.423306	-6.392681	1.525758
H	-3.537079	-6.776471	2.851097
H	-2.338752	-5.485394	3.052325
H	-5.658268	0.495117	-1.351645
H	-4.153123	0.648886	-0.431680
H	-4.182928	-0.269038	-1.962756
H	-0.137419	-3.161891	0.484349

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	C17	1.772092
S1	N13	1.660512
S1	O4	1.452143
S1	O3	1.446763
S2	C25	1.772050
S2	N12	1.635461
S2	O6	1.458419
S2	O7	1.456641
O5	C28	1.432964
O5	C24	1.315711
O8	C24	1.205029
O9	C26	1.213891
O10	C32	1.426065
O10	C29	1.322406
O11	C33	1.426095
O11	C30	1.322028
N12	C19	1.442200
N12	H39	1.011472
N13	C26	1.368822
N13	H40	1.029401
N14	C27	1.379267
N14	C26	1.372540
N14	H54	1.011405
N15	C29	1.325449
N15	C27	1.320370
N16	C30	1.329998
N16	C27	1.321786
C17	C21	1.391957
C17	C20	1.386358
C18	C19	1.507766
C18	C22	1.390026
C18	C20	1.386794
C19	H35	1.090902
C19	H34	1.090762
C20	H36	1.079987
C21	C24	1.493436
C21	C23	1.388264
C22	C23	1.384093
C22	H37	1.082941
C23	H38	1.081699
C25	H43	1.089368
C25	H41	1.087497
C25	H42	1.087185
C28	H46	1.089637
C28	H45	1.089136
C28	H44	1.085236
C29	C31	1.389450
C30	C31	1.383955
C31	H47	1.079991
C32	H50	1.089428
C32	H48	1.089349
C32	H49	1.086326
C33	H53	1.089953
C33	H52	1.089819
C33	H51	1.086291

Solvation input


CPCM Dielectric	-0.06757023Eh
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	-2407.87528754	Eh
Nuclear Repulsion	4078.79499198	Eh
Electronic Energy	-6486.67027952	Eh
One Electron Energy	-11420.99816401	Eh
Two Electron Energy	4934.32788449	Eh
Potential Energy	-4807.46026076	Eh
Kinetic Energy	2399.58497321	Eh
Virial Ratio	2.00345490
Dispersion correction	-0.032603901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.70246	5.53119	-3.17126
y	-0.28441	1.15598	0.87157
z	8.02600	-5.63023	2.39577
μ [Debye]			10.34241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87528754	Eh
Final Single Point Energy	-2407.90789144
CPCM Dielectric	-0.06757023	Eh
Nuclear Repulsion	4078.79499198	Eh
Dispersion correction	-0.032603901	Eh

Report data

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