azimsulfuron_CONF41_octanol

Title:	azimsulfuron_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427291
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_CONF41_octanol
S	-1.670702	2.028360	0.990831
O	-1.128559	1.994430	2.328853
O	-2.356612	3.209579	0.525279
O	-1.610363	1.692017	-1.919224
O	3.494454	0.248470	1.440333
O	4.059708	-1.889566	-2.637820
N	-4.029122	0.703245	0.432837
N	-0.391547	1.677092	-0.003376
N	-4.545109	-0.499882	0.259667
N	-0.765705	-2.508874	0.475741
N	-0.102356	-0.854575	1.763025
N	0.440839	-2.684320	0.941568
N	0.489892	0.868476	-1.999018
N	0.856978	-1.717423	1.703938
N	1.998753	0.593994	-0.253420
N	2.291890	-0.479080	-2.333350
C	-2.717060	0.633478	0.740755
C	-2.372364	-0.709479	0.768638
C	-3.568113	-1.362266	0.449112
C	-1.094979	-1.345568	1.006297
C	-4.890244	1.858572	0.261299
C	-0.573372	1.443395	-1.346353
C	1.649294	0.312163	-1.495974
C	1.268307	-3.815558	0.591853
C	3.092664	-0.003864	0.212028
C	3.378531	-1.071615	-1.857414
C	3.836887	-0.882619	-0.558920
C	2.781239	1.197626	2.230265
C	3.593351	-2.125027	-3.963841
H	-3.741923	-2.423612	0.365736
H	0.506172	1.399261	0.418687
H	-4.868884	2.496385	1.140022
H	-5.897107	1.478332	0.126402
H	-4.603327	2.429147	-0.617824
H	0.724452	-4.736661	0.781359
H	2.163434	-3.784997	1.203827
H	1.539167	-3.762626	-0.460195
H	4.722763	-1.372474	-0.181846
H	2.770074	2.182574	1.761973
H	3.323087	1.260593	3.170286
H	1.760455	0.874832	2.434580
H	4.296632	-2.829376	-4.400313
H	3.585055	-1.211671	-4.558698
H	2.595868	-2.565146	-3.968571
H	0.309403	0.663065	-2.973442

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	1.761561
S1	N8	1.657732
S1	O2	1.444082
S1	O3	1.443083
O4	C22	1.210514
O5	C28	1.426031
O5	C25	1.316754
O6	C29	1.425224
O6	C26	1.319879
N7	C21	1.451116
N7	C17	1.349514
N7	N9	1.320509
N8	C22	1.375232
N8	H31	1.030159
N9	C19	1.316859
N10	C20	1.320300
N10	N12	1.305191
N11	C20	1.341272
N11	N14	1.291634
N12	C24	1.444543
N12	N14	1.299719
N13	C23	1.380851
N13	C22	1.373693
N13	H45	1.012063
N15	C25	1.330683
N15	C23	1.321170
N16	C26	1.326047
N16	C23	1.319164
C17	C18	1.386768
C18	C20	1.446652
C18	C19	1.399301
C19	H30	1.078711
C21	H34	1.086616
C21	H32	1.086009
C21	H33	1.084690
C24	H37	1.087645
C24	H35	1.086334
C24	H36	1.084757
C25	C27	1.385799
C26	C27	1.389927
C27	H38	1.080240
C28	H39	1.090662
C28	H41	1.089927
C28	H40	1.086832
C29	H44	1.090275
C29	H43	1.090020
C29	H42	1.086839

Solvation input


CPCM Dielectric	-0.04173145Eh
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	-1826.98536722	Eh
Nuclear Repulsion	3314.94146638	Eh
Electronic Energy	-5141.92683360	Eh
One Electron Energy	-9094.73617185	Eh
Two Electron Energy	3952.80933824	Eh
Potential Energy	-3647.56714871	Eh
Kinetic Energy	1820.58178149	Eh
Virial Ratio	2.00351733
Dispersion correction	-0.029359016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.85645	-6.56567	2.29078
y	-9.29654	6.44488	-2.85166
z	-5.42969	4.10548	-1.32421
μ [Debye]			9.88794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98536722	Eh
Final Single Point Energy	-1827.01472624
CPCM Dielectric	-0.04173145	Eh
Nuclear Repulsion	3314.94146638	Eh
Dispersion correction	-0.029359016	Eh

Report data

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