ethoxisulfuron_CONF1350_water

Title:	ethoxisulfuron_CONF1350_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427630
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_CONF1350_water
S	2.488105	0.677194	-1.475427
O	2.735624	0.257791	0.066315
O	0.536533	-1.142474	0.885391
O	2.350679	2.108305	-1.558896
O	3.515472	-0.020163	-2.189757
O	-2.221185	2.388381	0.020959
O	-4.609140	-1.561618	0.483824
O	1.525611	-2.120015	-2.103811
N	0.993387	0.088850	-1.824933
N	-0.636996	-1.557427	-1.766182
N	-1.444153	0.457264	-0.932390
N	-2.626833	-1.565012	-0.656354
C	1.888418	0.803871	1.027583
C	0.796503	0.052959	1.457609
C	2.158688	2.055226	1.556750
C	-0.037503	0.588122	2.433243
C	1.321654	2.573340	2.532153
C	0.221521	1.842231	2.962013
C	0.768208	-2.308020	1.683991
C	0.700894	-1.263960	-1.887939
C	-1.606373	-0.846824	-1.082037
C	2.236845	-2.639021	1.804382
C	-2.361180	1.094774	-0.210612
C	-3.555081	-0.907947	0.025544
C	-3.471741	0.450518	0.305436
C	-1.046365	3.053011	-0.435691
C	-4.703951	-2.967013	0.262819
H	3.021594	2.612571	1.218306
H	-0.900041	0.022246	2.762675
H	1.524559	3.550570	2.947198
H	-0.441310	2.250711	3.712555
H	0.233110	-3.112048	1.180221
H	0.314167	-2.181116	2.671244
H	0.194732	0.698141	-1.568190
H	-0.838321	-2.544574	-1.859444
H	2.791020	-1.863352	2.334834
H	2.350047	-3.564288	2.370120
H	2.691025	-2.785689	0.824541
H	-4.221068	0.968182	0.885776
H	-1.153415	4.088257	-0.124448
H	-0.147777	2.642708	0.025300
H	-0.956925	3.017975	-1.521431
H	-4.749137	-3.206884	-0.798827
H	-3.872447	-3.503005	0.719288
H	-5.630935	-3.275395	0.738021

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	1.643924
S1	O2	1.616828
S1	O4	1.440115
S1	O5	1.432500
O2	C13	1.392838
O3	C19	1.431759
O3	C14	1.350584
O6	C26	1.424944
O6	C23	1.321606
O7	C27	1.425822
O7	C24	1.322251
O8	C20	1.208135
N9	C20	1.385502
N9	H34	1.036823
N10	C21	1.383005
N10	C20	1.375099
N10	H35	1.011775
N11	C23	1.329782
N11	C21	1.322632
N12	C24	1.326033
N12	C21	1.318461
C13	C14	1.393223
C13	C15	1.385263
C14	C16	1.390621
C15	C17	1.385813
C15	H28	1.081566
C16	C18	1.385453
C16	H29	1.082919
C17	C18	1.389098
C17	H30	1.080931
C18	H31	1.081441
C19	C22	1.510282
C19	H33	1.094041
C19	H32	1.089300
C22	H36	1.090941
C22	H37	1.090410
C22	H38	1.089899
C23	C25	1.383733
C24	C25	1.389501
C25	H39	1.079936
C26	H41	1.090102
C26	H42	1.089981
C26	H40	1.086309
C27	H44	1.089518
C27	H43	1.089345
C27	H45	1.086377

Solvation input


CPCM Dielectric	-0.04350855Eh
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	-1726.38572388	Eh
Nuclear Repulsion	3066.87397374	Eh
Electronic Energy	-4793.25969762	Eh
One Electron Energy	-8465.81842107	Eh
Two Electron Energy	3672.55872345	Eh
Potential Energy	-3446.50449267	Eh
Kinetic Energy	1720.11876879	Eh
Virial Ratio	2.00364333
Dispersion correction	-0.031833559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.17279	5.60037	-3.57242
y	-5.70753	5.67568	-0.03185
z	16.47646	-13.52922	2.94725
μ [Debye]			11.77197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38572388	Eh
Final Single Point Energy	-1726.41755743
CPCM Dielectric	-0.04350855	Eh
Nuclear Repulsion	3066.87397374	Eh
Dispersion correction	-0.031833559	Eh

Report data

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