sulfosulfuron_CONF256_octanol

Title:	sulfosulfuron_CONF256_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425740
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_CONF256_octanol
S	-0.926824	1.132656	2.285419
S	-1.152166	-1.717616	0.019278
O	0.356691	0.625309	1.811440
O	-1.064942	2.558597	2.544414
O	-1.768400	-2.657718	-0.890293
O	-0.757597	-2.155625	1.340595
O	-0.774440	-0.168086	-2.435275
O	4.133618	-1.311776	1.291189
O	5.824307	1.422229	-2.057758
N	-3.344660	-0.099177	-0.574595
N	-3.175187	1.561075	0.914040
N	0.237086	-1.124241	-0.646405
N	1.435583	0.194207	-2.127774
N	2.771717	-0.572247	-0.386830
N	3.625845	0.808290	-2.095879
C	-2.210239	-0.336019	0.174834
C	-2.158050	0.722351	1.064625
C	-3.898981	1.065392	-0.080783
C	-1.438728	0.237178	3.744230
C	-3.909171	-0.763525	-1.628361
C	-5.078496	1.575557	-0.646006
C	-0.476583	0.504428	4.887860
C	-5.047459	-0.272671	-2.178461
C	-5.648505	0.907660	-1.686960
C	0.229265	-0.359789	-1.780671
C	2.662459	0.133881	-1.498449
C	3.971188	-0.612020	0.185423
C	4.816342	0.765345	-1.513544
C	5.063768	0.054330	-0.344910
C	3.011415	-1.988373	1.856978
C	5.594547	2.174858	-3.245472
H	-2.450146	0.576749	3.975213
H	-1.478008	-0.819532	3.480268
H	-3.426058	-1.657385	-1.980139
H	-5.492939	2.486444	-0.237731
H	-0.815969	-0.051643	5.760691
H	-0.447245	1.559093	5.157879
H	0.533882	0.170802	4.655304
H	-5.485587	-0.806810	-3.008845
H	-6.555781	1.278045	-2.143544
H	1.412786	0.753679	-2.971325
H	6.038607	0.025737	0.120167
H	2.587593	-2.719520	1.166843
H	2.238814	-1.287160	2.172707
H	3.394248	-2.508422	2.731321
H	4.849117	2.955807	-3.091743
H	5.282562	1.537546	-4.073560
H	6.548716	2.635730	-3.489092
H	1.109240	-1.160934	-0.093886

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	1.786633
S1	C17	1.781742
S1	O3	1.459270
S1	O4	1.455837
S2	C16	1.747148
S2	N12	1.650833
S2	O6	1.446864
S2	O5	1.445979
O7	C25	1.213540
O8	C30	1.427319
O8	C27	1.318621
O9	C31	1.424747
O9	C28	1.320477
N10	C18	1.381066
N10	C16	1.380090
N10	C20	1.367645
N11	C17	1.326914
N11	C18	1.326368
N12	C25	1.367848
N12	H49	1.033091
N13	C26	1.380186
N13	C25	1.372077
N13	H41	1.012476
N14	C27	1.329581
N14	C26	1.321458
N15	C28	1.325987
N15	C26	1.319039
C16	C17	1.383690
C18	C21	1.403923
C19	C22	1.518234
C19	H32	1.091617
C19	H33	1.089888
C20	C23	1.356188
C20	H34	1.075236
C21	C24	1.361830
C21	H35	1.080818
C22	H38	1.089233
C22	H36	1.089143
C22	H37	1.089077
C23	C24	1.412802
C23	H39	1.080184
C24	H40	1.081112
C27	C29	1.385282
C28	C29	1.390132
C29	H42	1.080475
C30	H43	1.091095
C30	H44	1.090090
C30	H45	1.086963
C31	H47	1.090519
C31	H46	1.090495
C31	H48	1.087287

Solvation input


CPCM Dielectric	-0.04815381Eh
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	-2272.21891205	Eh
Nuclear Repulsion	3803.46035329	Eh
Electronic Energy	-6075.67926533	Eh
One Electron Energy	-10685.61815646	Eh
Two Electron Energy	4609.93889113	Eh
Potential Energy	-4536.76931532	Eh
Kinetic Energy	2264.55040328	Eh
Virial Ratio	2.00338633
Dispersion correction	-0.029753639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.37512	-7.94067	-0.56555
y	2.28518	-2.70601	-0.42084
z	7.32097	-8.16494	-0.84396
μ [Debye]			2.79508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21891205	Eh
Final Single Point Energy	-2272.24866569
CPCM Dielectric	-0.04815381	Eh
Nuclear Repulsion	3803.46035329	Eh
Dispersion correction	-0.029753639	Eh

Report data

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