azimsulfuron_CONF11_octanol

Title:	azimsulfuron_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427315
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_CONF11_octanol
S	-2.014351	0.841163	-1.307868
O	-2.645537	2.065455	-1.739187
O	-1.904739	-0.268390	-2.226548
O	-1.034092	2.708303	0.722026
O	5.545862	1.106958	1.112952
O	3.078101	-1.050015	-2.173744
N	-3.829644	0.914954	0.776460
N	-0.462190	1.146429	-0.820934
N	-4.276611	0.212698	1.800691
N	-1.690938	-3.136446	1.180120
N	-0.476585	-1.813863	-0.087079
N	-0.592560	-3.704358	0.765959
N	1.130326	2.086557	0.583295
N	0.143150	-2.942068	0.012327
N	3.335716	1.605220	0.843051
N	2.083893	0.498616	-0.820835
C	-2.812593	0.279268	0.155026
C	-2.593463	-0.909205	0.834931
C	-3.550193	-0.884552	1.855799
C	-1.602361	-1.940677	0.629670
C	-4.454657	2.191606	0.487644
C	-0.183263	2.028036	0.189600
C	2.226264	1.356699	0.173087
C	-0.232583	-5.062378	1.099647
C	4.404216	0.910818	0.479312
C	3.164240	-0.187495	-1.179514
C	4.386489	-0.025098	-0.548255
C	5.591375	2.063311	2.167542
C	1.840384	-1.184033	-2.870032
H	-3.719211	-1.620807	2.625891
H	0.285507	0.506290	-1.125121
H	-5.004417	2.154922	-0.449141
H	-3.714655	2.983876	0.451128
H	-5.147937	2.388494	1.298297
H	-0.196132	-5.174503	2.179784
H	0.744472	-5.268568	0.675985
H	-0.965559	-5.749025	0.683534
H	5.264865	-0.582890	-0.838707
H	6.611374	2.038243	2.542242
H	4.906447	1.808069	2.976359
H	5.365539	3.068592	1.810975
H	1.530745	-0.242877	-3.326086
H	1.049550	-1.557525	-2.220309
H	2.024511	-1.911728	-3.656163
H	1.309063	2.731316	1.342078

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	1.758686
S1	N8	1.655142
S1	O3	1.444678
S1	O2	1.443372
O4	C22	1.212498
O5	C28	1.424374
O5	C25	1.320351
O6	C29	1.426437
O6	C26	1.319035
N7	C21	1.450481
N7	C17	1.350803
N7	N9	1.319845
N8	C22	1.369748
N8	H31	1.030223
N9	C19	1.317072
N10	C20	1.319358
N10	N12	1.304027
N11	C20	1.340590
N11	N14	1.291046
N12	C24	1.444005
N12	N14	1.300122
N13	C23	1.379146
N13	C22	1.372566
N13	H45	1.011639
N15	C25	1.325214
N15	C23	1.319658
N16	C26	1.329116
N16	C23	1.320779
C17	C18	1.386635
C18	C20	1.445112
C18	C19	1.399325
C19	H30	1.078740
C21	H32	1.086806
C21	H33	1.084725
C21	H34	1.084694
C24	H37	1.087147
C24	H35	1.086553
C24	H36	1.084731
C25	C27	1.390017
C26	C27	1.385191
C27	H38	1.080296
C28	H41	1.090290
C28	H40	1.090165
C28	H39	1.086934
C29	H42	1.090704
C29	H43	1.089520
C29	H44	1.086943

Solvation input


CPCM Dielectric	-0.03826520Eh
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	-1826.98985848	Eh
Nuclear Repulsion	3209.55913926	Eh
Electronic Energy	-5036.54899774	Eh
One Electron Energy	-8884.64729961	Eh
Two Electron Energy	3848.09830187	Eh
Potential Energy	-3647.58552100	Eh
Kinetic Energy	1820.59566252	Eh
Virial Ratio	2.00351215
Dispersion correction	-0.025476219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.64627	-7.37092	2.27535
y	-4.39691	2.56510	-1.83181
z	4.83055	-3.25317	1.57738
μ [Debye]			8.43819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98985848	Eh
Final Single Point Energy	-1827.0153347
CPCM Dielectric	-0.0382652	Eh
Nuclear Repulsion	3209.55913926	Eh
Dispersion correction	-0.025476219	Eh

Report data

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