ethametsulfuron_CONF490_water

Title:	ethametsulfuron_CONF490_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428378
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_CONF490_water
S	1.930751	0.712698	1.392720
O	2.291417	0.837677	2.789461
O	1.958763	1.889161	0.539929
O	1.009378	-0.104243	-1.583071
O	2.796607	0.763281	-2.609794
O	-2.860828	2.429421	-0.662457
O	0.691148	-1.839989	2.268089
N	0.364658	0.177225	1.279296
N	-1.306991	-1.428235	1.295797
N	-3.361038	-1.382449	0.322211
N	-2.017222	0.549697	0.308023
N	-4.142710	0.618538	-0.693697
N	-5.415477	-1.262333	-0.702960
C	2.959595	-0.536860	0.668177
C	3.106890	-0.637932	-0.716622
C	3.738576	-1.297117	1.526861
C	4.063960	-1.508734	-1.220061
C	4.668176	-2.183058	1.005282
C	4.833879	-2.284015	-0.365415
C	2.301336	0.111243	-1.725944
C	-0.027554	-1.071897	1.664002
C	-2.263830	-0.721446	0.609329
C	-4.282041	-0.672746	-0.347298
C	-3.005464	1.162357	-0.337432
C	-1.670436	3.135247	-0.273094
C	0.136241	0.490544	-2.549113
C	-1.859569	4.584093	-0.639585
C	-5.789235	-2.628995	-0.434488
H	3.638511	-1.199998	2.597538
H	-0.314206	0.741050	0.743298
H	4.199829	-1.594601	-2.289608
H	5.268946	-2.780848	1.675917
H	5.567193	-2.963551	-0.776600
H	-1.508449	3.028369	0.800884
H	-0.806575	2.716210	-0.794552
H	-6.081400	-0.682181	-1.188174
H	-0.866952	0.177447	-2.278409
H	0.203198	1.577708	-2.532036
H	0.361234	0.132142	-3.552653
H	-0.960210	5.135065	-0.366860
H	-2.018905	4.713766	-1.710063
H	-2.698392	5.026638	-0.102478
H	-6.132832	-3.106463	-1.350757
H	-6.593588	-2.678718	0.300348
H	-4.940535	-3.186308	-0.054125
H	-1.564384	-2.374599	1.544869

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	1.773380
S1	N8	1.658989
S1	O3	1.453307
S1	O2	1.447959
O4	C26	1.431565
O4	C20	1.317574
O5	C20	1.204839
O6	C25	1.437646
O6	C24	1.316059
O7	C21	1.213021
N8	C21	1.364601
N8	H30	1.032496
N9	C21	1.378227
N9	C22	1.373437
N9	H46	1.011876
N10	C23	1.341703
N10	C22	1.312717
N11	C24	1.329882
N11	C22	1.329438
N12	C23	1.344180
N12	C24	1.309959
N13	C28	1.442060
N13	C23	1.326192
N13	H36	1.007702
C14	C15	1.396273
C14	C16	1.386413
C15	C20	1.492954
C15	C17	1.388427
C16	C18	1.386035
C16	H29	1.079720
C17	C19	1.387175
C17	H31	1.081556
C18	C19	1.384363
C18	H32	1.080754
C19	H33	1.081014
C25	C27	1.506400
C25	H35	1.092596
C25	H34	1.091371
C26	H38	1.089358
C26	H39	1.089113
C26	H37	1.085222
C27	H41	1.090012
C27	H42	1.089933
C27	H40	1.089402
C28	H44	1.090615
C28	H43	1.088845
C28	H45	1.084235

Solvation input


CPCM Dielectric	-0.05654193Eh
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	-1760.72899805	Eh
Nuclear Repulsion	3049.88456838	Eh
Electronic Energy	-4810.61356643	Eh
One Electron Energy	-8476.94271474	Eh
Two Electron Energy	3666.32914831	Eh
Potential Energy	-3515.10984530	Eh
Kinetic Energy	1754.38084725	Eh
Virial Ratio	2.00361846
Dispersion correction	-0.026779819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.41478	11.69926	-2.71552
y	2.44785	-4.91148	-2.46363
z	-10.21525	8.63854	-1.57671
μ [Debye]			10.14478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.72899805	Eh
Final Single Point Energy	-1760.75577787
CPCM Dielectric	-0.05654193	Eh
Nuclear Repulsion	3049.88456838	Eh
Dispersion correction	-0.026779819	Eh

Report data

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