azimsulfuron_CONF4_water

Title:	azimsulfuron_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427251
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_CONF4_water
S	-1.957964	0.816746	1.502211
O	-1.785442	-0.342911	2.349034
O	-2.614112	1.990542	2.029633
O	-1.110076	2.812249	-0.453105
O	5.273099	0.881552	-1.680583
O	3.161724	-1.123326	1.933096
N	-3.864534	0.920318	-0.500609
N	-0.429371	1.206821	0.999335
N	-4.324747	0.248215	-1.539681
N	-1.597683	-3.039758	-1.103290
N	-0.321574	-1.639562	0.008546
N	-0.439041	-3.552381	-0.790394
N	1.045263	2.149670	-0.530158
N	0.334674	-2.743231	-0.130330
N	3.156886	1.529009	-1.103596
N	2.096823	0.517191	0.746274
C	-2.786829	0.307500	0.037906
C	-2.546659	-0.836045	-0.709056
C	-3.549656	-0.808487	-1.682608
C	-1.504776	-1.829455	-0.588947
C	-4.535285	2.147877	-0.111964
C	-0.224530	2.104135	-0.017291
C	2.145478	1.354073	-0.273425
C	-0.055231	-4.904234	-1.130317
C	4.218743	0.763539	-0.890935
C	3.161919	-0.254397	0.937027
C	4.284728	-0.175596	0.131244
C	5.236151	1.821883	-2.751500
C	2.037531	-1.176025	2.809570
H	-3.720867	-1.512425	-2.480763
H	0.331539	0.540657	1.201601
H	-3.835377	2.975109	-0.075362
H	-5.030342	2.036381	0.848056
H	-5.281855	2.349583	-0.871243
H	-0.734206	-5.606859	-0.656340
H	0.953481	-5.071786	-0.770903
H	-0.086507	-5.033065	-2.208010
H	5.153280	-0.797588	0.289098
H	6.196528	1.732963	-3.251166
H	5.114452	2.842033	-2.389321
H	4.441578	1.593567	-3.460859
H	1.125955	-1.457633	2.283925
H	1.887311	-0.228388	3.326763
H	2.272947	-1.943720	3.541120
H	1.156602	2.798679	-1.298159

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	1.757993
S1	N8	1.655790
S1	O2	1.446263
S1	O3	1.444473
O4	C22	1.214723
O5	C28	1.425640
O5	C25	1.322550
O6	C29	1.426462
O6	C26	1.321814
N7	C21	1.451845
N7	C17	1.351663
N7	N9	1.320299
N8	C22	1.371372
N8	H31	1.031344
N9	C19	1.318261
N10	C20	1.318338
N10	N12	1.305043
N11	C20	1.339039
N11	N14	1.291524
N12	C24	1.445809
N12	N14	1.299632
N13	C23	1.381796
N13	C22	1.370212
N13	H45	1.011649
N15	C25	1.326163
N15	C23	1.320126
N16	C26	1.328971
N16	C23	1.320047
C17	C18	1.386841
C18	C20	1.444579
C18	C19	1.398058
C19	H30	1.077912
C21	H33	1.085887
C21	H32	1.084216
C21	H34	1.083770
C24	H35	1.085976
C24	H37	1.085817
C24	H36	1.083860
C25	C27	1.389668
C26	C27	1.384267
C27	H38	1.079896
C28	H40	1.089353
C28	H41	1.089341
C28	H39	1.086231
C29	H43	1.089986
C29	H42	1.089301
C29	H44	1.086251

Solvation input


CPCM Dielectric	-0.04547272Eh
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	-1826.99133342	Eh
Nuclear Repulsion	3229.66087871	Eh
Electronic Energy	-5056.65221213	Eh
One Electron Energy	-8924.99475536	Eh
Two Electron Energy	3868.34254323	Eh
Potential Energy	-3647.56870163	Eh
Kinetic Energy	1820.57736821	Eh
Virial Ratio	2.00352304
Dispersion correction	-0.026005866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.26834	-6.95113	2.31721
y	-4.80445	2.84310	-1.96135
z	-5.70599	3.81779	-1.88821
μ [Debye]			9.08729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99133342	Eh
Final Single Point Energy	-1827.01733929
CPCM Dielectric	-0.04547272	Eh
Nuclear Repulsion	3229.66087871	Eh
Dispersion correction	-0.026005866	Eh

Report data

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