ethoxisulfuron_CONF1319_water

Title:	ethoxisulfuron_CONF1319_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427641
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_CONF1319_water
S	2.329873	1.697138	-0.172368
O	2.878197	0.185237	-0.310350
O	0.923113	-1.584608	0.016898
O	2.721522	2.077889	1.156726
O	2.738765	2.458127	-1.320186
O	-1.306492	0.829445	3.662217
O	-4.772591	-1.174938	1.315347
O	0.231181	1.505380	-2.393670
N	0.696275	1.539458	-0.146905
N	-1.362061	0.839006	-0.946962
N	-1.307163	0.843107	1.376002
N	-3.067577	-0.167673	0.174940
C	2.460421	-0.558484	-1.415254
C	1.423964	-1.477927	-1.223112
C	3.076697	-0.393926	-2.638087
C	0.986068	-2.204585	-2.326634
C	2.642523	-1.138599	-3.724628
C	1.591745	-2.027191	-3.563270
C	0.012281	-2.650380	0.287759
C	-0.107088	1.309730	-1.250704
C	-1.925762	0.486014	0.262971
C	-0.171740	-2.750805	1.780032
C	-1.891596	0.505725	2.522743
C	-3.637620	-0.499896	1.326200
C	-3.093503	-0.177667	2.564205
C	-0.043296	1.491325	3.627684
C	-5.335393	-1.567453	0.064707
H	3.895674	0.305228	-2.740270
H	0.172369	-2.910413	-2.235966
H	3.120722	-1.019135	-4.686408
H	1.234663	-2.602681	-4.406640
H	0.412034	-3.590899	-0.102116
H	-0.942712	-2.465731	-0.213524
H	0.257889	1.343491	0.771405
H	-1.926025	0.624827	-1.758970
H	-0.560838	-1.830182	2.211114
H	-0.886962	-3.543067	1.998344
H	0.764426	-2.996212	2.280995
H	-3.566514	-0.457117	3.493883
H	0.724999	0.863453	3.174707
H	-0.100330	2.446756	3.106925
H	0.222935	1.670482	4.665156
H	-6.235526	-2.123031	0.311666
H	-5.601757	-0.705768	-0.545772
H	-4.659186	-2.212760	-0.495189

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	1.641388
S1	O2	1.614169
S1	O4	1.436959
S1	O5	1.436587
O2	C13	1.395876
O3	C19	1.427883
O3	C14	1.341588
O6	C26	1.426514
O6	C23	1.321190
O7	C27	1.426504
O7	C24	1.320590
O8	C20	1.207922
N9	C20	1.384391
N9	H34	1.036281
N10	C21	1.380688
N10	C20	1.374335
N10	H35	1.011576
N11	C23	1.330565
N11	C21	1.322504
N12	C24	1.326922
N12	C21	1.318635
C13	C14	1.398763
C13	C15	1.379201
C14	C16	1.391957
C15	C17	1.386945
C15	H28	1.081657
C16	C18	1.388374
C16	H29	1.080981
C17	C18	1.385556
C17	H30	1.080725
C18	H31	1.081651
C19	C22	1.506927
C19	H33	1.094254
C19	H32	1.093792
C22	H38	1.089768
C22	H37	1.089441
C22	H36	1.088474
C23	C25	1.383230
C24	C25	1.390162
C25	H39	1.079876
C26	H40	1.090728
C26	H41	1.089629
C26	H42	1.085967
C27	H45	1.089569
C27	H44	1.089098
C27	H43	1.086230

Solvation input


CPCM Dielectric	-0.04670067Eh
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	-1726.38861843	Eh
Nuclear Repulsion	2997.22009266	Eh
Electronic Energy	-4723.60871109	Eh
One Electron Energy	-8326.66690386	Eh
Two Electron Energy	3603.05819278	Eh
Potential Energy	-3446.48982182	Eh
Kinetic Energy	1720.10120339	Eh
Virial Ratio	2.00365526
Dispersion correction	-0.028910525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.73422	9.31010	-3.42412
y	-18.26539	15.17882	-3.08657
z	4.77145	-4.02197	0.74948
μ [Debye]			11.87137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38861843	Eh
Final Single Point Energy	-1726.41752895
CPCM Dielectric	-0.04670067	Eh
Nuclear Repulsion	2997.22009266	Eh
Dispersion correction	-0.028910525	Eh

Report data

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