azimsulfuron_CONF9_water

Title:	azimsulfuron_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427237
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_CONF9_water
S	-2.068525	0.694140	-1.331564
O	-2.764720	1.833625	-1.883052
O	-1.948471	-0.520540	-2.108962
O	-1.081740	2.804676	0.429637
O	3.040010	-1.193015	-2.119603
O	5.475407	1.166040	1.049473
N	-3.821957	0.926205	0.798960
N	-0.509025	1.114308	-0.971201
N	-4.208973	0.309323	1.900373
N	-1.600092	-3.070305	1.302860
N	-0.293512	-1.644220	0.257085
N	-0.447328	-3.587193	0.974587
N	1.080242	2.163785	0.360882
N	0.343396	-2.764183	0.352162
N	2.043838	0.477846	-0.916351
N	3.272854	1.674095	0.704712
C	-2.792136	0.276055	0.213262
C	-2.507018	-0.833255	0.993633
C	-3.433521	-0.748415	2.036207
C	-1.483672	-1.842134	0.838590
C	-4.506464	2.145186	0.405187
C	-0.227908	2.076390	-0.035214
C	2.176791	1.393967	0.024576
C	-0.081619	-4.954478	1.271163
C	3.117837	-0.254595	-1.191592
C	4.339027	0.942896	0.410753
C	4.327604	-0.064542	-0.546281
C	1.810210	-1.376772	-2.819328
C	5.524309	2.190703	2.040016
H	-3.549373	-1.411763	2.877997
H	0.235507	0.435609	-1.189416
H	-5.038125	2.010571	-0.531976
H	-3.806675	2.970024	0.320834
H	-5.223616	2.366305	1.187592
H	-0.778553	-5.632620	0.787528
H	-0.100051	-5.112704	2.345495
H	0.919568	-5.127650	0.893270
H	5.202558	-0.655195	-0.774273
H	1.514712	-0.476660	-3.358208
H	1.009233	-1.686563	-2.149066
H	1.997126	-2.171789	-3.535580
H	5.300664	3.170103	1.618726
H	6.544475	2.187622	2.413244
H	4.841312	1.987609	2.864101
H	1.251493	2.868480	1.066185

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	1.756387
S1	N8	1.654824
S1	O3	1.447138
S1	O2	1.444733
O4	C22	1.214708
O5	C28	1.426811
O5	C25	1.322079
O6	C29	1.426009
O6	C26	1.322541
N7	C21	1.452419
N7	C17	1.351395
N7	N9	1.320392
N8	C22	1.371386
N8	H31	1.030814
N9	C19	1.318555
N10	C20	1.318144
N10	N12	1.305297
N11	C20	1.339328
N11	N14	1.291901
N12	C24	1.446087
N12	N14	1.300001
N13	C23	1.381355
N13	C22	1.369593
N13	H45	1.011620
N15	C25	1.328797
N15	C23	1.319961
N16	C26	1.325816
N16	C23	1.320004
C17	C18	1.385944
C18	C20	1.445376
C18	C19	1.397343
C19	H30	1.077990
C21	H32	1.085845
C21	H33	1.084978
C21	H34	1.084139
C24	H36	1.086078
C24	H35	1.086046
C24	H37	1.084051
C25	C27	1.384226
C26	C27	1.389596
C27	H38	1.079998
C28	H39	1.089914
C28	H40	1.089397
C28	H41	1.086281
C29	H44	1.089426
C29	H42	1.089370
C29	H43	1.086300

Solvation input


CPCM Dielectric	-0.04521888Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1826.99167077	Eh
Nuclear Repulsion	3220.83312746	Eh
Electronic Energy	-5047.82479823	Eh
One Electron Energy	-8907.37220540	Eh
Two Electron Energy	3859.54740717	Eh
Potential Energy	-3647.56632310	Eh
Kinetic Energy	1820.57465233	Eh
Virial Ratio	2.00352472
Dispersion correction	-0.025872865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.58705	-7.20397	2.38308
y	-4.32389	2.47936	-1.84453
z	4.58599	-2.93859	1.64741
μ [Debye]			8.72963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99167077	Eh
Final Single Point Energy	-1827.01754364
CPCM Dielectric	-0.04521888	Eh
Nuclear Repulsion	3220.83312746	Eh
Dispersion correction	-0.025872865	Eh

Report data

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