ethoxisulfuron_CONF1304_water

Title:	ethoxisulfuron_CONF1304_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427648
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_CONF1304_water
S	2.280641	1.812536	-0.139303
O	2.828728	0.294233	-0.221621
O	0.803081	-1.385598	0.087125
O	2.667047	2.231602	1.179811
O	2.692320	2.530917	-1.313167
O	-1.180972	0.530107	3.666540
O	-4.809631	-1.131136	1.297370
O	0.176834	1.634465	-2.363434
N	0.646575	1.653627	-0.115860
N	-1.412230	0.959209	-0.916837
N	-1.285344	0.778240	1.396490
N	-3.118081	-0.073648	0.180872
C	2.439135	-0.484055	-1.311456
C	1.380700	-1.379338	-1.124959
C	3.111138	-0.381482	-2.512247
C	0.995333	-2.163499	-2.208854
C	2.722777	-1.176759	-3.579673
C	1.662116	-2.054708	-3.421410
C	-0.137670	-2.408502	0.411020
C	-0.155570	1.428055	-1.220335
C	-1.952147	0.535120	0.280819
C	0.513220	-3.752957	0.646360
C	-1.823658	0.334444	2.528936
C	-3.649127	-0.500628	1.319045
C	-3.037852	-0.327678	2.556016
C	0.109640	1.136770	3.634752
C	-5.450095	-1.368685	0.045392
H	3.941075	0.305505	-2.608820
H	0.175541	-2.863273	-2.124634
H	3.246132	-1.108200	-4.522808
H	1.344699	-2.674989	-4.248694
H	-0.919262	-2.470696	-0.351076
H	-0.610588	-2.067340	1.331135
H	0.219223	1.394419	0.794681
H	-1.992707	0.792997	-1.728489
H	-0.251081	-4.465706	0.956555
H	0.994253	-4.155409	-0.244906
H	1.256819	-3.693115	1.440891
H	-3.476479	-0.691923	3.473132
H	0.820165	0.533272	3.068644
H	0.071597	2.148657	3.232060
H	0.438356	1.182564	4.668869
H	-6.364557	-1.904551	0.283296
H	-5.701927	-0.438430	-0.462096
H	-4.835034	-1.984081	-0.610311

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	1.641942
S1	O2	1.616298
S1	O4	1.437006
S1	O5	1.436491
O2	C13	1.394724
O3	C19	1.426973
O3	C14	1.342695
O6	C26	1.426440
O6	C23	1.321163
O7	C27	1.426209
O7	C24	1.320901
O8	C20	1.208211
N9	C20	1.383541
N9	H34	1.038703
N10	C21	1.380486
N10	C20	1.375181
N10	H35	1.011612
N11	C23	1.330102
N11	C21	1.322292
N12	C24	1.326559
N12	C21	1.319087
C13	C14	1.398784
C13	C15	1.379858
C14	C16	1.392209
C15	C17	1.386610
C15	H28	1.081699
C16	C18	1.388066
C16	H29	1.081127
C17	C18	1.385945
C17	H30	1.080789
C18	H31	1.081620
C19	C22	1.512151
C19	H32	1.093410
C19	H33	1.089337
C22	H36	1.090132
C22	H38	1.089862
C22	H37	1.089824
C23	C25	1.383259
C24	C25	1.390563
C25	H39	1.079893
C26	H40	1.090658
C26	H41	1.089735
C26	H42	1.086071
C27	H45	1.089476
C27	H44	1.089191
C27	H43	1.086274

Solvation input


CPCM Dielectric	-0.04713944Eh
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	-1726.38794182	Eh
Nuclear Repulsion	2995.96421887	Eh
Electronic Energy	-4722.35216069	Eh
One Electron Energy	-8324.04374542	Eh
Two Electron Energy	3601.69158473	Eh
Potential Energy	-3446.48356777	Eh
Kinetic Energy	1720.09562595	Eh
Virial Ratio	2.00365812
Dispersion correction	-0.028693096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.99323	7.64486	-3.34837
y	-21.03640	17.78336	-3.25304
z	2.44308	-1.64385	0.79923
μ [Debye]			12.03874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38794182	Eh
Final Single Point Energy	-1726.41663491
CPCM Dielectric	-0.04713944	Eh
Nuclear Repulsion	2995.96421887	Eh
Dispersion correction	-0.028693096	Eh

Report data

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