azimsulfuron_CONF12_octanol

Title:	azimsulfuron_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427314
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_CONF12_octanol
S	-1.548598	1.625824	1.182686
O	-1.017557	1.217933	2.462806
O	-2.130155	2.938242	1.032305
O	-1.503258	1.923611	-1.731149
O	3.727418	0.041692	1.198961
O	4.723819	-0.245966	-3.324629
N	-3.950395	0.697985	0.171796
N	-0.289113	1.440585	0.124140
N	-4.631402	-0.409634	-0.054491
N	-1.642887	-3.062658	1.462211
N	-0.219483	-1.403701	1.233286
N	-0.414032	-3.413124	1.723023
N	0.638389	1.263976	-1.996764
N	0.447467	-2.448074	1.596888
N	2.172073	0.650307	-0.360351
N	2.678933	0.517797	-2.659816
C	-2.720882	0.424098	0.660044
C	-2.609987	-0.955183	0.745913
C	-3.847820	-1.413595	0.281272
C	-1.501602	-1.787405	1.155285
C	-4.584064	1.971008	-0.115971
C	-0.456741	1.573033	-1.228856
C	1.884015	0.789893	-1.641885
C	-0.046235	-4.747562	2.134899
C	3.382680	0.186943	-0.066029
C	3.880301	0.050373	-2.352871
C	4.305694	-0.145189	-1.044076
C	2.813107	0.439166	2.218851
C	4.315045	-0.047584	-4.674805
H	-4.179859	-2.434257	0.174015
H	0.579656	1.004583	0.464940
H	-3.967915	2.567828	-0.780030
H	-4.785641	2.522733	0.798473
H	-5.523832	1.745541	-0.608668
H	-0.389241	-5.463938	1.393462
H	-0.496990	-4.971491	3.098454
H	1.034551	-4.792651	2.216489
H	5.289174	-0.522999	-0.805483
H	1.903906	-0.160790	2.202354
H	2.559257	1.497159	2.143118
H	3.331514	0.268100	3.158723
H	5.155416	-0.367814	-5.285283
H	4.100775	1.001141	-4.882023
H	3.440677	-0.648271	-4.925843
H	0.486613	1.354784	-2.992880

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	1.758280
S1	N8	1.655638
S1	O2	1.444675
S1	O3	1.443352
O4	C22	1.212601
O5	C28	1.426228
O5	C25	1.319144
O6	C29	1.424580
O6	C26	1.320475
N7	C21	1.450839
N7	C17	1.350964
N7	N9	1.319771
N8	C22	1.369759
N8	H31	1.030049
N9	C19	1.317071
N10	C20	1.319256
N10	N12	1.304199
N11	C20	1.340575
N11	N14	1.291412
N12	C24	1.444175
N12	N14	1.299774
N13	C23	1.379231
N13	C22	1.372774
N13	H45	1.011696
N15	C25	1.329248
N15	C23	1.320905
N16	C26	1.325136
N16	C23	1.319892
C17	C18	1.386394
C18	C20	1.445232
C18	C19	1.399380
C19	H30	1.078659
C21	H33	1.086849
C21	H32	1.084808
C21	H34	1.084781
C24	H36	1.087089
C24	H35	1.086543
C24	H37	1.084799
C25	C27	1.385223
C26	C27	1.390017
C27	H38	1.080231
C28	H40	1.090653
C28	H39	1.089434
C28	H41	1.086908
C29	H43	1.090264
C29	H44	1.090121
C29	H42	1.086947

Solvation input


CPCM Dielectric	-0.03824687Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1826.99007155	Eh
Nuclear Repulsion	3207.00709661	Eh
Electronic Energy	-5033.99716816	Eh
One Electron Energy	-8879.55668722	Eh
Two Electron Energy	3845.55951906	Eh
Potential Energy	-3647.57825721	Eh
Kinetic Energy	1820.58818566	Eh
Virial Ratio	2.00351638
Dispersion correction	-0.025424653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.91908	-6.12409	1.79499
y	-7.23275	4.62540	-2.60735
z	-4.29295	3.40907	-0.88388
μ [Debye]			8.35377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99007155	Eh
Final Single Point Energy	-1827.0154962
CPCM Dielectric	-0.03824687	Eh
Nuclear Repulsion	3207.00709661	Eh
Dispersion correction	-0.025424653	Eh

Report data

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