sulfosulfuron_CONF260_octanol

Title:	sulfosulfuron_CONF260_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425736
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N6O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
sulfosulfuron_CONF260_octanol
S	-0.939416	1.060063	2.293951
S	-1.162051	-1.729573	-0.040069
O	0.345887	0.574072	1.803528
O	-1.084166	2.477217	2.598274
O	-1.769358	-2.642477	-0.983029
O	-0.780860	-2.203253	1.273115
O	-0.761560	-0.145527	-2.463163
O	4.131145	-1.306928	1.290793
O	5.801740	1.537084	-1.973821
N	-3.351490	-0.094347	-0.601719
N	-3.178287	1.532997	0.922182
N	0.234246	-1.118420	-0.675043
N	1.444268	0.218235	-2.131363
N	2.772826	-0.561098	-0.388970
N	3.619255	0.874989	-2.055788
C	-2.220574	-0.352864	0.146175
C	-2.167064	0.685112	1.059743
C	-3.900590	1.062943	-0.085988
C	-1.437627	0.111574	3.723147
C	-3.919746	-0.737216	-1.666747
C	-5.074867	1.591660	-0.644551
C	-0.458004	0.332500	4.862366
C	-5.054118	-0.229242	-2.209381
C	-5.647420	0.946504	-1.698333
C	0.236971	-0.343327	-1.802626
C	2.663184	0.167180	-1.486000
C	3.965539	-0.587156	0.198042
C	4.802264	0.845844	-1.458308
C	5.049668	0.115058	-0.302042
C	3.020300	-2.021355	1.829633
C	5.568024	2.316386	-3.143574
H	-2.445248	0.441533	3.980453
H	-1.479911	-0.934067	3.419876
H	-3.442907	-1.628767	-2.032729
H	-5.485162	2.497052	-0.220394
H	-0.799722	-0.236108	5.725930
H	-0.402940	1.379455	5.156488
H	0.542160	-0.016986	4.611054
H	-5.495937	-0.746379	-3.048524
H	-6.551459	1.331501	-2.149150
H	1.424848	0.790695	-2.966310
H	6.018526	0.097742	0.175592
H	3.410994	-2.567016	2.684883
H	2.608240	-2.733011	1.113329
H	2.236651	-1.344585	2.169685
H	6.516257	2.797477	-3.369148
H	4.810130	3.081665	-2.974127
H	5.270295	1.696982	-3.989992
H	1.098316	-1.164366	-0.112685

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	C19	1.786182
S1	C17	1.780724
S1	O3	1.459008
S1	O4	1.456671
S2	C16	1.746564
S2	N12	1.651165
S2	O6	1.447111
S2	O5	1.446164
O7	C25	1.213465
O8	C30	1.426440
O8	C27	1.318940
O9	C31	1.424871
O9	C28	1.320045
N10	C18	1.380873
N10	C16	1.380271
N10	C20	1.367655
N11	C17	1.326802
N11	C18	1.326303
N12	C25	1.368291
N12	H49	1.031976
N13	C26	1.380165
N13	C25	1.371490
N13	H41	1.012533
N14	C27	1.329596
N14	C26	1.321319
N15	C28	1.325648
N15	C26	1.318986
C16	C17	1.383786
C18	C21	1.403731
C19	C22	1.518647
C19	H32	1.091045
C19	H33	1.089553
C20	C23	1.356204
C20	H34	1.075259
C21	C24	1.361800
C21	H35	1.080734
C22	H36	1.088958
C22	H37	1.088878
C22	H38	1.088865
C23	C24	1.412641
C23	H39	1.080183
C24	H40	1.081085
C27	C29	1.385108
C28	C29	1.390039
C29	H42	1.080333
C30	H44	1.090568
C30	H45	1.089843
C30	H43	1.087125
C31	H47	1.090306
C31	H48	1.090288
C31	H46	1.086958

Solvation input


CPCM Dielectric	-0.04825348Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-2272.21899971	Eh
Nuclear Repulsion	3804.55556317	Eh
Electronic Energy	-6076.77456288	Eh
One Electron Energy	-10687.80183482	Eh
Two Electron Energy	4611.02727193	Eh
Potential Energy	-4536.77701837	Eh
Kinetic Energy	2264.55801866	Eh
Virial Ratio	2.00338299
Dispersion correction	-0.029758721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.45883	-8.02963	-0.57080
y	2.11153	-2.51500	-0.40347
z	7.45532	-8.29282	-0.83750
μ [Debye]			2.77278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21899971	Eh
Final Single Point Energy	-2272.24875843
CPCM Dielectric	-0.04825348	Eh
Nuclear Repulsion	3804.55556317	Eh
Dispersion correction	-0.029758721	Eh

Report data

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