azimsulfuron_CONF15_octanol

Title:	azimsulfuron_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427311
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_CONF15_octanol
S	-2.024243	0.990796	1.448354
O	-1.876584	-0.049474	2.439701
O	-2.689399	2.222778	1.798050
O	-1.126822	2.778280	-0.683216
O	5.182009	0.579849	-1.741997
O	3.065506	-1.002487	2.072878
N	-3.868685	0.841357	-0.607059
N	-0.484454	1.307669	0.922859
N	-4.264369	0.076764	-1.607729
N	-1.367959	-2.994298	-1.024458
N	-0.371752	-1.656121	0.404673
N	-0.248755	-3.485654	-0.569243
N	1.020683	2.087819	-0.668121
N	0.360684	-2.711992	0.279370
N	3.106059	1.352169	-1.194005
N	2.032921	0.544943	0.744615
C	-2.804613	0.303813	0.028010
C	-2.497944	-0.885455	-0.617215
C	-3.456727	-0.962801	-1.634209
C	-1.430332	-1.834663	-0.397852
C	-4.583012	2.079491	-0.357711
C	-0.257812	2.107450	-0.168951
C	2.097967	1.287867	-0.344808
C	0.258218	-4.780311	-0.959046
C	4.141975	0.569612	-0.928311
C	3.076650	-0.238170	0.998324
C	4.189756	-0.275629	0.174122
C	5.148689	1.423874	-2.889240
C	1.984734	-0.893545	2.996752
H	-3.572879	-1.733836	-2.379518
H	0.269951	0.668854	1.215234
H	-3.911640	2.930545	-0.414118
H	-5.076890	2.059236	0.609802
H	-5.333761	2.165825	-1.135984
H	0.335931	-4.827528	-2.041764
H	-0.411527	-5.559640	-0.604099
H	1.239584	-4.909692	-0.515061
H	5.039492	-0.910065	0.379867
H	4.321083	1.171965	-3.552648
H	6.087857	1.250159	-3.408124
H	5.080394	2.476777	-2.614882
H	2.218234	-1.585803	3.801559
H	1.033003	-1.179689	2.550771
H	1.909704	0.114069	3.407648
H	1.150852	2.660937	-1.491709

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	1.760199
S1	N8	1.657560
S1	O2	1.444553
S1	O3	1.443087
O4	C22	1.212295
O5	C28	1.424660
O5	C25	1.320553
O6	C29	1.426001
O6	C26	1.318700
N7	C21	1.451004
N7	C17	1.350746
N7	N9	1.320041
N8	C22	1.372248
N8	H31	1.030871
N9	C19	1.316694
N10	C20	1.319575
N10	N12	1.304327
N11	C20	1.340341
N11	N14	1.291134
N12	C24	1.443989
N12	N14	1.300043
N13	C23	1.380216
N13	C22	1.372627
N13	H45	1.011783
N15	C25	1.325183
N15	C23	1.319667
N16	C26	1.329287
N16	C23	1.320231
C17	C18	1.387343
C18	C20	1.445307
C18	C19	1.399830
C19	H30	1.078643
C21	H33	1.086465
C21	H32	1.085456
C21	H34	1.084798
C24	H36	1.087152
C24	H35	1.086530
C24	H37	1.084869
C25	C27	1.389991
C26	C27	1.385539
C27	H38	1.080227
C28	H41	1.090202
C28	H39	1.090183
C28	H40	1.086947
C29	H44	1.090757
C29	H43	1.089298
C29	H42	1.086949

Solvation input


CPCM Dielectric	-0.03891580Eh
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	-1826.98888519	Eh
Nuclear Repulsion	3242.32333247	Eh
Electronic Energy	-5069.31221766	Eh
One Electron Energy	-8950.09119635	Eh
Two Electron Energy	3880.77897869	Eh
Potential Energy	-3647.57604577	Eh
Kinetic Energy	1820.58716058	Eh
Virial Ratio	2.00351630
Dispersion correction	-0.026242790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.82277	-7.43487	2.38790
y	-5.18698	3.20699	-1.98000
z	-6.04850	4.25747	-1.79103
μ [Debye]			9.10455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98888519	Eh
Final Single Point Energy	-1827.01512798
CPCM Dielectric	-0.0389158	Eh
Nuclear Repulsion	3242.32333247	Eh
Dispersion correction	-0.026242790	Eh

Report data

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