azimsulfuron_CONF33_water

Title:	azimsulfuron_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427257
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_CONF33_water
S	-1.783731	0.609692	1.547848
O	-1.562772	-0.628962	2.260978
O	-2.323291	1.750842	2.251318
O	-1.047198	2.781377	-0.275956
O	5.523923	1.527235	-1.459625
O	3.379737	-1.272489	1.556129
N	-3.868582	0.997437	-0.229621
N	-0.308809	0.990750	0.904691
N	-4.497182	0.421806	-1.237462
N	-2.105814	-3.142745	-1.149654
N	-0.523628	-1.877731	-0.295375
N	-0.972692	-3.774463	-1.013937
N	1.121190	2.192747	-0.476800
N	-0.021074	-3.048403	-0.509714
N	3.317399	1.870106	-0.968310
N	2.232327	0.436036	0.559817
C	-2.801489	0.264940	0.160716
C	-2.747937	-0.853927	-0.655357
C	-3.841832	-0.689292	-1.509233
C	-1.802385	-1.946305	-0.686290
C	-4.388955	2.249032	0.291187
C	-0.140044	2.036790	0.037031
C	2.271788	1.456966	-0.276984
C	-0.767246	-5.153402	-1.404308
C	4.434302	1.176453	-0.797989
C	3.361385	-0.245896	0.723658
C	4.526639	0.082195	0.053538
C	5.471371	2.646467	-2.341534
C	2.193242	-1.598470	2.279029
H	-4.160750	-1.334058	-2.312126
H	0.470761	0.326710	1.019586
H	-4.829509	2.109158	1.274307
H	-5.159559	2.577788	-0.397072
H	-3.611191	3.002605	0.337203
H	-0.317867	-5.698293	-0.580122
H	-0.117082	-5.198368	-2.273430
H	-1.729579	-5.588003	-1.646451
H	5.443936	-0.472464	0.185514
H	6.469557	2.734178	-2.761199
H	5.224267	3.566004	-1.812209
H	4.756608	2.490659	-3.148785
H	1.873502	-0.776395	2.919471
H	2.453868	-2.449800	2.901535
H	1.381713	-1.884355	1.610919
H	1.210634	2.962891	-1.126472

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	1.754657
S1	N8	1.653557
S1	O2	1.446251
S1	O3	1.445067
O4	C22	1.214619
O5	C28	1.425905
O5	C25	1.322151
O6	C29	1.427101
O6	C26	1.321831
N7	C21	1.452074
N7	C17	1.351888
N7	N9	1.319937
N8	C22	1.369494
N8	H31	1.030475
N9	C19	1.318287
N10	C20	1.318425
N10	N12	1.304397
N11	C20	1.338931
N11	N14	1.291888
N12	C24	1.447781
N12	N14	1.298838
N13	C23	1.380281
N13	C22	1.370787
N13	H45	1.011531
N15	C25	1.325759
N15	C23	1.319818
N16	C26	1.329153
N16	C23	1.320640
C17	C18	1.385895
C18	C20	1.445100
C18	C19	1.397432
C19	H30	1.077993
C21	H32	1.086360
C21	H33	1.084256
C21	H34	1.083931
C24	H36	1.086328
C24	H35	1.085417
C24	H37	1.083326
C25	C27	1.389613
C26	C27	1.383662
C27	H38	1.080045
C28	H41	1.089411
C28	H40	1.089401
C28	H39	1.086364
C29	H42	1.090049
C29	H44	1.089349
C29	H43	1.086371

Solvation input


CPCM Dielectric	-0.04527274Eh
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	-1826.99212287	Eh
Nuclear Repulsion	3190.40992642	Eh
Electronic Energy	-5017.40204930	Eh
One Electron Energy	-8846.51915309	Eh
Two Electron Energy	3829.11710379	Eh
Potential Energy	-3647.57188067	Eh
Kinetic Energy	1820.57975780	Eh
Virial Ratio	2.00352216
Dispersion correction	-0.025110422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.63773	-6.64532	1.99241
y	-3.61818	1.92331	-1.69487
z	-5.51453	3.58775	-1.92678
μ [Debye]			8.25781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99212287	Eh
Final Single Point Energy	-1827.01723329
CPCM Dielectric	-0.04527274	Eh
Nuclear Repulsion	3190.40992642	Eh
Dispersion correction	-0.025110422	Eh

Report data

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