azimsulfuron_CONF50_water

Title:	azimsulfuron_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427241
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF50_water
S	-1.569602	1.581727	1.289367
O	-1.082460	1.044132	2.540416
O	-2.093403	2.926587	1.242643
O	-1.461033	2.057963	-1.593426
O	3.683257	-0.047580	1.319581
O	4.603824	-0.540017	-3.202318
N	-3.986814	0.838357	0.174219
N	-0.290884	1.436705	0.246875
N	-4.691656	-0.219233	-0.182873
N	-0.362611	-1.554044	1.048673
N	-1.884363	-3.141344	1.102581
N	0.142358	-2.730122	1.306842
N	0.641211	1.286377	-1.876358
N	-0.739228	-3.684881	1.343519
N	2.156599	0.626680	-0.243926
N	2.618961	0.384642	-2.545288
C	-2.770226	0.478266	0.640622
C	-2.696661	-0.904783	0.580078
C	-3.937967	-1.274214	0.051454
C	-1.643195	-1.832160	0.922720
C	-4.576133	2.154847	0.010887
C	-0.436492	1.629577	-1.101918
C	1.859680	0.740670	-1.526316
C	1.551070	-2.962793	1.529938
C	3.336881	0.090762	0.050362
C	3.791481	-0.150858	-2.235417
C	4.221806	-0.331018	-0.925570
C	2.816672	0.454963	2.333825
C	4.190866	-0.392041	-4.559112
H	-4.294742	-2.266313	-0.172225
H	0.571853	0.984303	0.580028
H	-3.971472	2.769914	-0.647710
H	-4.703880	2.649212	0.969025
H	-5.550977	2.006208	-0.439659
H	1.704196	-4.032332	1.621976
H	1.871414	-2.475670	2.446694
H	2.122313	-2.594240	0.683154
H	5.180685	-0.766827	-0.687033
H	2.684940	1.533810	2.250462
H	3.305796	0.228539	3.276771
H	1.841323	-0.032323	2.319818
H	4.018144	0.651948	-4.817619
H	3.292269	-0.970427	-4.771201
H	5.011820	-0.776974	-5.157352
H	0.489007	1.396266	-2.870362

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	C17	1.754991
S1	N8	1.656183
S1	O2	1.446181
S1	O3	1.444022
O4	C22	1.214405
O5	C28	1.425556
O5	C25	1.322888
O6	C29	1.425946
O6	C26	1.321455
N7	C21	1.451592
N7	C17	1.351771
N7	N9	1.320157
N8	C22	1.370271
N8	H31	1.029550
N9	C19	1.317551
N10	C20	1.316476
N10	N12	1.305682
N11	C20	1.343307
N11	N14	1.290278
N12	C24	1.445122
N12	N14	1.300040
N13	C23	1.380215
N13	C22	1.370762
N13	H45	1.011576
N15	C25	1.329240
N15	C23	1.321241
N16	C26	1.325739
N16	C23	1.319685
C17	C18	1.386327
C18	C20	1.444722
C18	C19	1.398844
C19	H30	1.077767
C21	H33	1.085700
C21	H32	1.085206
C21	H34	1.084161
C24	H36	1.086439
C24	H37	1.085907
C24	H35	1.084358
C25	C27	1.383269
C26	C27	1.390445
C27	H38	1.079944
C28	H41	1.090390
C28	H39	1.090052
C28	H40	1.086120
C29	H43	1.089490
C29	H42	1.089299
C29	H44	1.086292

Solvation input


CPCM Dielectric	-0.04749760Eh
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	-1826.99215992	Eh
Nuclear Repulsion	3240.60928206	Eh
Electronic Energy	-5067.60144198	Eh
One Electron Energy	-8944.98153789	Eh
Two Electron Energy	3877.38009591	Eh
Potential Energy	-3647.56205884	Eh
Kinetic Energy	1820.56989892	Eh
Virial Ratio	2.00352761
Dispersion correction	-0.027363587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.77212	-9.15224	3.61988
y	-2.08399	1.32138	-0.76261
z	-4.94179	3.65691	-1.28488
μ [Debye]			9.95399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99215992	Eh
Final Single Point Energy	-1827.01952351
CPCM Dielectric	-0.0474976	Eh
Nuclear Repulsion	3240.60928206	Eh
Dispersion correction	-0.027363587	Eh

Report data

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