sulfosulfuron_CONF231_octanol

Title:	sulfosulfuron_CONF231_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425764
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_CONF231_octanol
S	-0.571344	-2.061728	1.647351
S	-1.286632	1.430542	0.919712
O	-0.527862	-3.466515	1.267567
O	0.622058	-1.244463	1.458139
O	-0.850523	1.250799	2.287837
O	-2.091005	2.580624	0.572350
O	-0.928013	1.329751	-1.971097
O	5.693496	-0.036727	-2.526581
O	4.141246	1.022603	1.716012
N	-3.230698	-0.029777	-0.442597
N	-2.744694	-2.146821	0.090343
N	0.115682	1.428509	0.037292
N	1.311497	1.053254	-1.920038
N	3.498311	0.514450	-2.227749
N	2.713225	1.042017	-0.067446
C	-2.139701	-0.000478	0.402514
C	-1.885558	-1.330642	0.687475
C	-3.562009	-1.360645	-0.599492
C	-1.126280	-1.937617	3.340107
C	-3.927622	0.958127	-1.081137
C	-4.643022	-1.720516	-1.419946
C	-2.395063	-2.722536	3.599381
C	-4.971793	0.614693	-1.875523
C	-5.341290	-0.736993	-2.052725
C	0.098228	1.282521	-1.324675
C	2.561440	0.863344	-1.367031
C	4.709803	0.323992	-1.723773
C	3.933595	0.852406	0.425049
C	5.003093	0.483994	-0.374300
C	5.420380	-0.236194	-3.910107
C	3.046223	1.384186	2.555738
H	-0.285576	-2.315549	3.929007
H	-1.239798	-0.876843	3.560081
H	-3.621153	1.976710	-0.924968
H	-4.883188	-2.768748	-1.526958
H	-2.644677	-2.635030	4.656169
H	-2.273546	-3.780114	3.373066
H	-3.241259	-2.336338	3.032073
H	-5.515814	1.403143	-2.374690
H	-6.176300	-0.984820	-2.693045
H	1.264803	0.924379	-2.923157
H	5.994880	0.327117	0.024623
H	6.367671	-0.528815	-4.355950
H	5.065741	0.676729	-4.388916
H	4.691175	-1.031480	-4.066904
H	3.466351	1.494821	3.552198
H	2.283653	0.605853	2.576999
H	2.598029	2.331204	2.252969
H	1.011807	1.298896	0.530762

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	1.785716
S1	C17	1.784098
S1	O4	1.458743
S1	O3	1.455868
S2	C16	1.744431
S2	N12	1.656851
S2	O5	1.447157
S2	O6	1.445809
O7	C25	1.213780
O8	C30	1.424262
O8	C27	1.319951
O9	C31	1.426519
O9	C28	1.318587
N10	C18	1.380432
N10	C16	1.380343
N10	C20	1.367257
N11	C18	1.327384
N11	C17	1.326962
N12	C25	1.369880
N12	H49	1.031190
N13	C26	1.379942
N13	C25	1.370782
N13	H41	1.012441
N14	C27	1.325888
N14	C26	1.319200
N15	C28	1.329589
N15	C26	1.320562
C16	C17	1.383881
C18	C21	1.404009
C19	C22	1.514309
C19	H32	1.093809
C19	H33	1.089273
C20	C23	1.356204
C20	H34	1.075092
C21	C24	1.362096
C21	H35	1.080704
C22	H38	1.089511
C22	H36	1.089388
C22	H37	1.088327
C23	C24	1.412439
C23	H39	1.080176
C24	H40	1.081050
C27	C29	1.390215
C28	C29	1.385104
C29	H42	1.080459
C30	H45	1.090323
C30	H44	1.090163
C30	H43	1.087089
C31	H48	1.090592
C31	H47	1.089847
C31	H46	1.087051

Solvation input


CPCM Dielectric	-0.04796719Eh
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	-2272.21868063	Eh
Nuclear Repulsion	3818.54592097	Eh
Electronic Energy	-6090.76460161	Eh
One Electron Energy	-10715.76057483	Eh
Two Electron Energy	4624.99597322	Eh
Potential Energy	-4536.77269123	Eh
Kinetic Energy	2264.55401059	Eh
Virial Ratio	2.00338463
Dispersion correction	-0.030166848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.80703	-3.60534	-0.79831
y	-5.17604	5.77113	0.59510
z	3.50620	-4.30447	-0.79827
μ [Debye]			3.24383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21868063	Eh
Final Single Point Energy	-2272.24884748
CPCM Dielectric	-0.04796719	Eh
Nuclear Repulsion	3818.54592097	Eh
Dispersion correction	-0.030166848	Eh

Report data

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