azimsulfuron_CONF49_water

Title:	azimsulfuron_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427243
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_CONF49_water
S	-2.060706	0.756679	-1.318169
O	-2.683532	1.945292	-1.852784
O	-1.964369	-0.429976	-2.140594
O	-1.050780	2.723648	0.602894
O	5.433376	0.790426	1.203207
O	2.984776	-1.137911	-2.238045
N	-3.885231	0.999852	0.740539
N	-0.504516	1.087643	-0.870890
N	-4.331222	0.385449	1.820587
N	-0.517663	-1.806442	0.196068
N	-1.793172	-3.026745	1.508134
N	0.003012	-2.972911	0.464900
N	1.098193	2.034239	0.518397
N	-0.732247	-3.712124	1.240383
N	3.264753	1.426494	0.861192
N	2.029040	0.438929	-0.888425
C	-2.856004	0.323078	0.184765
C	-2.631227	-0.801105	0.964479
C	-3.594236	-0.696297	1.973359
C	-1.652246	-1.858216	0.862477
C	-4.512168	2.246396	0.339235
C	-0.210118	2.000211	0.108737
C	2.174276	1.257760	0.138141
C	1.286029	-3.403851	-0.041830
C	4.307664	0.681698	0.520071
C	3.082690	-0.300194	-1.219290
C	4.281926	-0.225102	-0.534018
C	5.492439	1.695371	2.304410
C	1.782331	-1.154735	-3.004758
H	-3.762906	-1.363761	2.802761
H	0.248397	0.451690	-1.173350
H	-5.030687	2.137135	-0.608944
H	-3.778294	3.042344	0.271516
H	-5.234470	2.494044	1.108866
H	1.261491	-3.445938	-1.126685
H	1.487572	-4.395125	0.348279
H	2.062245	-2.723062	0.295981
H	5.139478	-0.823907	-0.803139
H	5.326618	2.724797	1.989348
H	6.497715	1.602046	2.705075
H	4.772592	1.433782	3.079095
H	1.596847	-0.191218	-3.479141
H	0.915830	-1.436981	-2.405658
H	1.933971	-1.906353	-3.773787
H	1.278591	2.679661	1.276342

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	1.754799
S1	N8	1.652671
S1	O3	1.447002
S1	O2	1.444481
O4	C22	1.214193
O5	C28	1.426556
O5	C25	1.321259
O6	C29	1.426186
O6	C26	1.322580
N7	C21	1.451884
N7	C17	1.351376
N7	N9	1.320190
N8	C22	1.370810
N8	H31	1.030920
N9	C19	1.317825
N10	C20	1.316837
N10	N12	1.305382
N11	C20	1.342458
N11	N14	1.291122
N12	C24	1.445205
N12	N14	1.299390
N13	C23	1.380387
N13	C22	1.371370
N13	H45	1.011728
N15	C25	1.326178
N15	C23	1.319248
N16	C26	1.328892
N16	C23	1.321142
C17	C18	1.386458
C18	C20	1.444400
C18	C19	1.398646
C19	H30	1.077899
C21	H32	1.086206
C21	H33	1.084753
C21	H34	1.084150
C24	H37	1.086325
C24	H35	1.085948
C24	H36	1.084172
C25	C27	1.390702
C26	C27	1.383258
C27	H38	1.079995
C28	H41	1.089378
C28	H39	1.089256
C28	H40	1.086196
C29	H43	1.090600
C29	H42	1.089866
C29	H44	1.085970

Solvation input


CPCM Dielectric	-0.04747663Eh
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	-1826.99200389	Eh
Nuclear Repulsion	3244.36431512	Eh
Electronic Energy	-5071.35631900	Eh
One Electron Energy	-8952.47432916	Eh
Two Electron Energy	3881.11801016	Eh
Potential Energy	-3647.56840754	Eh
Kinetic Energy	1820.57640366	Eh
Virial Ratio	2.00352394
Dispersion correction	-0.027500162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.85550	-9.90064	3.95486
y	-0.15461	-0.07291	-0.22753
z	0.58774	-0.39129	0.19645
μ [Debye]			10.08145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99200389	Eh
Final Single Point Energy	-1827.01950405
CPCM Dielectric	-0.04747663	Eh
Nuclear Repulsion	3244.36431512	Eh
Dispersion correction	-0.027500162	Eh

Report data

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