ethametsulfuron_CONF421_water

Title:	ethametsulfuron_CONF421_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428407
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_CONF421_water
S	1.537976	-1.979504	-0.130523
O	1.822571	-2.924674	-1.188647
O	1.093137	-2.463126	1.164342
O	2.377732	-0.697974	3.456769
O	0.996719	0.459127	2.127293
O	-4.709018	2.675195	-1.545714
O	1.298813	-0.330965	-2.570675
N	0.324243	-0.955591	-0.615246
N	-0.706477	0.558026	-2.041757
N	-1.967669	0.203019	-0.128174
N	-2.697739	1.637176	-1.846308
N	-4.037713	1.328802	0.074353
N	-3.281883	-0.066811	1.720331
C	2.960815	-0.954290	0.110341
C	3.108953	-0.231764	1.294103
C	3.953058	-0.959595	-0.857382
C	4.276331	0.490520	1.492871
C	5.104806	-0.215350	-0.652460
C	5.265108	0.506160	0.518848
C	2.028857	-0.130553	2.322168
C	0.374393	-0.256564	-1.788680
C	-1.833120	0.799363	-1.295409
C	-3.096610	0.500204	0.535800
C	-3.777863	1.853265	-1.106352
C	-4.592049	3.279553	-2.844414
C	1.428251	-0.655710	4.529273
C	-5.030221	2.347378	-3.948141
C	-2.340545	-0.971887	2.336464
H	3.844307	-1.540989	-1.760795
H	-0.465979	-0.765209	0.023552
H	4.412280	1.056401	2.404657
H	5.877148	-0.209847	-1.408430
H	6.164905	1.082679	0.682309
H	-5.250240	4.144999	-2.793787
H	-3.576644	3.640096	-3.004144
H	-4.131455	0.160474	2.209715
H	0.510077	-1.176604	4.258125
H	1.899609	-1.167952	5.361881
H	1.197423	0.369146	4.816066
H	-5.007005	2.887274	-4.895149
H	-4.374965	1.482857	-4.043183
H	-6.050431	1.997123	-3.791122
H	-2.212331	-1.885321	1.755877
H	-2.728230	-1.246033	3.312594
H	-1.367432	-0.504153	2.477271
H	-0.653728	1.057079	-2.920246

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	1.770184
S1	N8	1.660272
S1	O3	1.452049
S1	O2	1.447055
O4	C26	1.433027
O4	C20	1.315675
O5	C20	1.204578
O6	C25	1.437203
O6	C24	1.317444
O7	C21	1.213097
N8	C21	1.366785
N8	H30	1.033808
N9	C21	1.376911
N9	C22	1.372809
N9	H46	1.011721
N10	C23	1.343015
N10	C22	1.317637
N11	C24	1.326988
N11	C22	1.324004
N12	C23	1.336107
N12	C24	1.317819
N13	C28	1.443918
N13	C23	1.326253
N13	H36	1.006443
C14	C15	1.394733
C14	C16	1.386024
C15	C20	1.494580
C15	C17	1.387074
C16	C18	1.386513
C16	H29	1.079815
C17	C19	1.388037
C17	H31	1.081692
C18	C19	1.385004
C18	H32	1.080756
C19	H33	1.081077
C25	C27	1.509688
C25	H35	1.089290
C25	H34	1.088474
C26	H37	1.089906
C26	H39	1.088973
C26	H38	1.085268
C27	H40	1.090344
C27	H42	1.090028
C27	H41	1.088940
C28	H43	1.089900
C28	H45	1.088830
C28	H44	1.085489

Solvation input


CPCM Dielectric	-0.05435617Eh
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	-1760.73143169	Eh
Nuclear Repulsion	2995.99578225	Eh
Electronic Energy	-4756.72721395	Eh
One Electron Energy	-8370.43536018	Eh
Two Electron Energy	3613.70814624	Eh
Potential Energy	-3515.10554952	Eh
Kinetic Energy	1754.37411783	Eh
Virial Ratio	2.00362369
Dispersion correction	-0.025296111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.41985	11.45347	0.03362
y	8.98160	-6.93884	2.04276
z	2.95687	-1.26490	1.69197
μ [Debye]			6.74260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.73143169	Eh
Final Single Point Energy	-1760.7567278
CPCM Dielectric	-0.05435617	Eh
Nuclear Repulsion	2995.99578225	Eh
Dispersion correction	-0.025296111	Eh

Report data

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