sulfosulfuron_CONF247_octanol

Title:	sulfosulfuron_CONF247_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425748
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_CONF247_octanol
S	-0.693238	-1.727199	1.816981
S	-1.308099	1.635315	0.540351
O	-0.655297	-3.167445	1.604602
O	0.502981	-0.942395	1.530947
O	-0.926438	1.697244	1.934442
O	-2.046127	2.729576	-0.049276
O	-0.856132	0.979440	-2.266345
O	5.731072	-0.640767	-2.270171
O	4.056637	1.207709	1.641183
N	-3.335080	0.036447	-0.517739
N	-2.932763	-1.968283	0.387554
N	0.117762	1.425048	-0.269877
N	1.375336	0.681706	-2.073122
N	3.552286	0.034617	-2.178857
N	2.703002	0.963224	-0.184894
C	-2.208505	0.162265	0.269725
C	-2.009431	-1.104720	0.790440
C	-3.740849	-1.279029	-0.406817
C	-1.238211	-1.405457	3.487085
C	-4.004543	0.922038	-1.316252
C	-4.876127	-1.723229	-1.103626
C	-0.206929	-1.916107	4.477654
C	-5.100184	0.496079	-1.992376
C	-5.550699	-0.838961	-1.889314
C	0.144412	1.033910	-1.581407
C	2.595159	0.559676	-1.438211
C	4.732640	-0.106382	-1.591941
C	3.892907	0.820449	0.390950
C	4.976990	0.278123	-0.278897
C	5.502061	-1.074100	-3.607988
C	2.950323	1.762559	2.349283
H	-1.391100	-0.330014	3.574940
H	-2.200291	-1.906670	3.604850
H	-3.635720	1.930299	-1.374173
H	-5.174222	-2.756676	-0.997739
H	-0.563174	-1.707467	5.485451
H	0.753759	-1.417568	4.357206
H	-0.059142	-2.991631	4.394759
H	-5.622676	1.204859	-2.617900
H	-6.427021	-1.153890	-2.438607
H	1.364504	0.373612	-3.037542
H	5.943404	0.157745	0.188880
H	6.446542	-1.492776	-3.946016
H	5.223488	-0.245425	-4.259407
H	4.731786	-1.844204	-3.657192
H	2.557919	2.652289	1.855800
H	3.338865	2.041723	3.325379
H	2.151622	1.032782	2.481873
H	0.990354	1.362076	0.276226

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	1.785990
S1	C17	1.781469
S1	O4	1.458997
S1	O3	1.456315
S2	C16	1.747526
S2	N12	1.653409
S2	O5	1.446717
S2	O6	1.445598
O7	C25	1.213753
O8	C30	1.424773
O8	C27	1.320011
O9	C31	1.425901
O9	C28	1.319038
N10	C18	1.381097
N10	C16	1.380254
N10	C20	1.367507
N11	C17	1.326876
N11	C18	1.326310
N12	C25	1.368872
N12	H49	1.031315
N13	C26	1.380569
N13	C25	1.371497
N13	H41	1.012495
N14	C27	1.325740
N14	C26	1.319218
N15	C28	1.329607
N15	C26	1.321092
C16	C17	1.384206
C18	C21	1.404177
C19	C22	1.518398
C19	H33	1.091183
C19	H32	1.089803
C20	C23	1.356102
C20	H34	1.075163
C21	C24	1.361721
C21	H35	1.080780
C22	H36	1.089080
C22	H37	1.089023
C22	H38	1.088790
C23	C24	1.412769
C23	H39	1.080114
C24	H40	1.081131
C27	C29	1.389833
C28	C29	1.384936
C29	H42	1.080399
C30	H45	1.090323
C30	H44	1.090253
C30	H43	1.087013
C31	H46	1.090470
C31	H48	1.089990
C31	H47	1.087042

Solvation input


CPCM Dielectric	-0.04790867Eh
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	-2272.21842572	Eh
Nuclear Repulsion	3813.98050649	Eh
Electronic Energy	-6086.19893221	Eh
One Electron Energy	-10706.71805987	Eh
Two Electron Energy	4620.51912766	Eh
Potential Energy	-4536.77006659	Eh
Kinetic Energy	2264.55164087	Eh
Virial Ratio	2.00338556
Dispersion correction	-0.029839027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.76278	-8.44198	-0.67920
y	-4.63743	5.03418	0.39674
z	6.42714	-7.03568	-0.60853
μ [Debye]			2.52782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21842572	Eh
Final Single Point Energy	-2272.24826474
CPCM Dielectric	-0.04790867	Eh
Nuclear Repulsion	3813.98050649	Eh
Dispersion correction	-0.029839027	Eh

Report data

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