ethoxisulfuron_CONF1337_water

Title:	ethoxisulfuron_CONF1337_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427633
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ethoxisulfuron_CONF1337_water
S	1.931295	1.859662	-0.502945
O	2.736467	0.490327	-0.227259
O	1.015630	-1.522370	-0.160976
O	2.229544	2.653995	0.658156
O	2.215855	2.320220	-1.834067
O	-1.530070	1.545119	3.565446
O	-5.087423	-0.869081	1.817260
O	-0.013410	0.584420	-2.447507
N	0.343899	1.462524	-0.364002
N	-1.619983	0.349396	-0.885301
N	-1.544526	0.953676	1.356924
N	-3.350691	-0.267824	0.457056
C	2.812022	-0.486766	-1.220705
C	1.922790	-1.562937	-1.149531
C	3.785120	-0.399740	-2.193534
C	2.034454	-2.561086	-2.112564
C	3.887920	-1.404775	-3.145385
C	3.008941	-2.474535	-3.098563
C	0.124752	-2.621215	0.028052
C	-0.386736	0.777999	-1.314070
C	-2.186887	0.347785	0.372990
C	0.787217	-3.811316	0.685334
C	-2.130044	0.948020	2.551409
C	-3.921632	-0.269045	1.654832
C	-3.352233	0.337515	2.768508
C	-0.272085	2.181932	3.347651
C	-5.695878	-1.520829	0.703760
H	4.467359	0.439684	-2.200057
H	1.370608	-3.413888	-2.110770
H	4.648237	-1.348456	-3.911443
H	3.076415	-3.263518	-3.835371
H	-0.351812	-2.895443	-0.916771
H	-0.657113	-2.233279	0.679792
H	-0.069517	1.487494	0.586473
H	-2.157956	-0.127585	-1.597438
H	1.214923	-3.537706	1.649657
H	0.035030	-4.580609	0.860166
H	1.573340	-4.253474	0.074081
H	-3.830460	0.332198	3.736701
H	0.007576	2.614103	4.304067
H	0.493587	1.465406	3.049161
H	-0.348047	2.979938	2.609183
H	-5.913487	-0.822012	-0.102934
H	-5.074356	-2.330763	0.323693
H	-6.627453	-1.932646	1.081197

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	N9	1.642209
S1	O2	1.612260
S1	O4	1.438080
S1	O5	1.437002
O2	C13	1.395476
O3	C19	1.427184
O3	C14	1.342321
O6	C26	1.426707
O6	C23	1.320896
O7	C27	1.426491
O7	C24	1.321172
O8	C20	1.208935
N9	C20	1.380229
N9	H34	1.036793
N10	C21	1.380101
N10	C20	1.374206
N10	H35	1.011961
N11	C23	1.330285
N11	C21	1.322066
N12	C24	1.326892
N12	C21	1.319273
C13	C14	1.397835
C13	C15	1.378727
C14	C16	1.391475
C15	C17	1.388050
C15	H28	1.081723
C16	C18	1.388996
C16	H29	1.080725
C17	C18	1.385346
C17	H30	1.080786
C18	H31	1.081634
C19	C22	1.512356
C19	H32	1.093163
C19	H33	1.089299
C22	H37	1.090029
C22	H36	1.089823
C22	H38	1.089552
C23	C25	1.383327
C24	C25	1.390110
C25	H39	1.079874
C26	H41	1.090302
C26	H42	1.089917
C26	H40	1.086146
C27	H44	1.089373
C27	H43	1.089245
C27	H45	1.086225

Solvation input


CPCM Dielectric	-0.04712231Eh
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	-1726.38928584	Eh
Nuclear Repulsion	2934.17246129	Eh
Electronic Energy	-4660.56174713	Eh
One Electron Energy	-8200.95430621	Eh
Two Electron Energy	3540.39255908	Eh
Potential Energy	-3446.47708994	Eh
Kinetic Energy	1720.08780410	Eh
Virial Ratio	2.00366347
Dispersion correction	-0.026214998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.59339	4.83783	-2.75556
y	-20.31034	17.33586	-2.97448
z	4.37041	-3.05564	1.31477
μ [Debye]			10.83452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38928584	Eh
Final Single Point Energy	-1726.41550084
CPCM Dielectric	-0.04712231	Eh
Nuclear Repulsion	2934.17246129	Eh
Dispersion correction	-0.026214998	Eh

Report data

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