sulfosulfuron_CONF262_octanol

Title:	sulfosulfuron_CONF262_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425734
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_CONF262_octanol
S	-0.923611	1.064641	2.281035
S	-1.165698	-1.743141	-0.030056
O	0.359100	0.564451	1.798113
O	-1.057417	2.484840	2.571353
O	-1.778937	-2.661653	-0.962988
O	-0.783559	-2.207275	1.285928
O	-0.764918	-0.186803	-2.469946
O	4.128277	-1.297859	1.298879
O	5.778500	1.562993	-1.962303
N	-3.345414	-0.097160	-0.604963
N	-3.158608	1.542548	0.904397
N	0.232083	-1.141455	-0.673029
N	1.438888	0.188429	-2.138464
N	2.769390	-0.573770	-0.389736
N	3.605498	0.871485	-2.054023
C	-2.217352	-0.358555	0.145634
C	-2.154191	0.687684	1.048918
C	-3.885000	1.069707	-0.099429
C	-1.435265	0.134959	3.719803
C	-3.917818	-0.743675	-1.665383
C	-5.054417	1.603412	-0.663616
C	-0.456293	0.357781	4.858543
C	-5.046687	-0.230001	-2.214129
C	-5.630615	0.954900	-1.713280
C	0.233344	-0.375163	-1.805964
C	2.655541	0.152794	-1.487574
C	3.959005	-0.581858	0.204379
C	4.785492	0.859173	-1.450106
C	5.036084	0.135140	-0.290418
C	3.025712	-2.033556	1.827031
C	5.540844	2.331102	-3.138395
H	-2.439682	0.480490	3.969900
H	-1.489465	-0.913361	3.427732
H	-3.448302	-1.642679	-2.022600
H	-5.457041	2.515868	-0.247134
H	-0.808723	-0.192689	5.729764
H	-0.386333	1.408197	5.137636
H	0.539360	-0.010188	4.615065
H	-5.492005	-0.749400	-3.049984
H	-6.530556	1.343717	-2.169067
H	1.419870	0.756382	-2.976468
H	6.001995	0.133089	0.193542
H	2.633469	-2.751324	1.105655
H	2.226809	-1.371805	2.161317
H	3.418937	-2.573366	2.684775
H	5.265334	1.700536	-3.984140
H	6.481054	2.831154	-3.357075
H	4.765128	3.081257	-2.981917
H	1.097442	-1.183507	-0.111980

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	1.787778
S1	C17	1.781723
S1	O3	1.459024
S1	O4	1.455731
S2	C16	1.747547
S2	N12	1.652039
S2	O6	1.446812
S2	O5	1.445714
O7	C25	1.213622
O8	C30	1.426830
O8	C27	1.318803
O9	C31	1.424663
O9	C28	1.320520
N10	C18	1.381411
N10	C16	1.379945
N10	C20	1.367523
N11	C17	1.326851
N11	C18	1.326232
N12	C25	1.367752
N12	H49	1.032178
N13	C26	1.380280
N13	C25	1.371688
N13	H41	1.012513
N14	C27	1.329745
N14	C26	1.321403
N15	C28	1.325614
N15	C26	1.319015
C16	C17	1.383664
C18	C21	1.403811
C19	C22	1.518145
C19	H32	1.091235
C19	H33	1.089595
C20	C23	1.356218
C20	H34	1.075294
C21	C24	1.361751
C21	H35	1.080805
C22	H36	1.089151
C22	H37	1.089110
C22	H38	1.089040
C23	C24	1.412732
C23	H39	1.080156
C24	H40	1.081117
C27	C29	1.385283
C28	C29	1.389927
C29	H42	1.080373
C30	H43	1.090609
C30	H44	1.089912
C30	H45	1.087081
C31	H48	1.090391
C31	H46	1.090323
C31	H47	1.087137

Solvation input


CPCM Dielectric	-0.04819121Eh
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	-2272.21895677	Eh
Nuclear Repulsion	3806.13245580	Eh
Electronic Energy	-6078.35141257	Eh
One Electron Energy	-10690.96124772	Eh
Two Electron Energy	4612.60983516	Eh
Potential Energy	-4536.77266842	Eh
Kinetic Energy	2264.55371165	Eh
Virial Ratio	2.00338488
Dispersion correction	-0.029783500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.40721	-7.99500	-0.58780
y	2.25273	-2.63613	-0.38340
z	7.43916	-8.27000	-0.83085
μ [Debye]			2.76438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21895677	Eh
Final Single Point Energy	-2272.24874027
CPCM Dielectric	-0.04819121	Eh
Nuclear Repulsion	3806.1324558	Eh
Dispersion correction	-0.029783500	Eh

Report data

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