azimsulfuron_CONF3_octanol

Title:	azimsulfuron_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427298
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_CONF3_octanol
S	-2.088933	0.860201	-1.343477
O	-2.786572	2.050079	-1.769443
O	-1.990057	-0.275844	-2.231744
O	-1.060312	2.846717	0.550212
O	5.347641	0.795536	1.294749
O	2.956097	-1.138077	-2.181215
N	-3.807390	0.906295	0.823248
N	-0.524219	1.235251	-0.956973
N	-4.160239	0.220526	1.894386
N	-1.421312	-3.008786	1.238469
N	-0.338085	-1.644420	-0.100221
N	-0.305428	-3.518273	0.793022
N	1.086765	2.160824	0.438729
N	0.353783	-2.730317	-0.003225
N	3.220057	1.494052	0.855362
N	2.008254	0.508178	-0.910789
C	-2.784817	0.307542	0.174705
C	-2.462432	-0.839383	0.885196
C	-3.366944	-0.829407	1.952659
C	-1.425326	-1.821843	0.662557
C	-4.528270	2.129288	0.517586
C	-0.225298	2.133225	0.037492
C	2.148061	1.345157	0.100458
C	0.144518	-4.849192	1.129174
C	4.246134	0.704324	0.572210
C	3.042543	-0.280673	-1.182549
C	4.221239	-0.230650	-0.456109
C	5.384911	1.720803	2.377961
C	1.789851	-1.138242	-3.001696
H	-3.453167	-1.542605	2.757363
H	0.210165	0.567134	-1.233491
H	-3.848856	2.973583	0.458635
H	-5.226062	2.287812	1.332798
H	-5.083656	2.033791	-0.411263
H	-0.551017	-5.582942	0.729598
H	0.205851	-4.951109	2.209119
H	1.125627	-4.996623	0.690453
H	5.063339	-0.870007	-0.677545
H	6.370210	1.610219	2.823295
H	4.625824	1.495160	3.127283
H	5.258598	2.748604	2.037624
H	0.897149	-1.419583	-2.444046
H	1.973955	-1.884326	-3.770468
H	1.634575	-0.170102	-3.479264
H	1.271520	2.806278	1.195651

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	1.759137
S1	N8	1.654804
S1	O3	1.445473
S1	O2	1.443592
O4	C22	1.212106
O5	C28	1.425081
O5	C25	1.320492
O6	C29	1.425945
O6	C26	1.319071
N7	C21	1.452174
N7	C17	1.350840
N7	N9	1.319893
N8	C22	1.372833
N8	H31	1.030613
N9	C19	1.317221
N10	C20	1.319289
N10	N12	1.305066
N11	C20	1.339926
N11	N14	1.291225
N12	C24	1.444574
N12	N14	1.299786
N13	C23	1.380612
N13	C22	1.372320
N13	H45	1.011769
N15	C25	1.325398
N15	C23	1.319555
N16	C26	1.328869
N16	C23	1.320114
C17	C18	1.387143
C18	C20	1.445816
C18	C19	1.399185
C19	H30	1.078719
C21	H34	1.086432
C21	H32	1.085317
C21	H33	1.084718
C24	H35	1.087115
C24	H36	1.086476
C24	H37	1.084798
C25	C27	1.390049
C26	C27	1.385475
C27	H38	1.080252
C28	H40	1.090235
C28	H41	1.090027
C28	H39	1.086906
C29	H44	1.090631
C29	H42	1.089515
C29	H43	1.086989

Solvation input


CPCM Dielectric	-0.03854899Eh
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	-1826.98915552	Eh
Nuclear Repulsion	3234.45584578	Eh
Electronic Energy	-5061.44500130	Eh
One Electron Energy	-8934.43413385	Eh
Two Electron Energy	3872.98913254	Eh
Potential Energy	-3647.57261724	Eh
Kinetic Energy	1820.58346172	Eh
Virial Ratio	2.00351848
Dispersion correction	-0.026094156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.79971	-7.41180	2.38792
y	-4.93331	3.03051	-1.90281
z	5.18205	-3.54445	1.63760
μ [Debye]			8.80671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98915552	Eh
Final Single Point Energy	-1827.01524968
CPCM Dielectric	-0.03854899	Eh
Nuclear Repulsion	3234.45584578	Eh
Dispersion correction	-0.026094156	Eh

Report data

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