sulfosulfuron_CONF236_octanol

Title:	sulfosulfuron_CONF236_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425759
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_CONF236_octanol
S	-0.595121	-2.293643	1.296759
S	-0.920960	-0.430899	-1.824097
O	0.639203	-1.687197	0.810883
O	-0.814735	-2.401490	2.731992
O	-1.599712	0.239764	-2.910692
O	-0.292689	-1.713174	-2.055620
O	-1.060060	2.228180	-0.634094
O	5.248261	3.092886	1.715075
O	4.472842	-0.744374	-0.775373
N	-3.282918	0.027438	-0.421462
N	-3.038846	-1.216161	1.420850
N	0.300864	0.524302	-1.247306
N	1.117872	2.334213	-0.046454
N	3.179053	2.714338	0.829993
N	2.786940	0.760088	-0.429958
C	-2.047416	-0.582897	-0.499475
C	-1.953897	-1.326657	0.664278
C	-3.848774	-0.394975	0.765064
C	-0.793169	-3.906487	0.555062
C	-3.928845	0.908877	-1.243710
C	-5.124157	0.061509	1.134749
C	-2.025773	-4.634893	1.047043
C	-5.158880	1.355321	-0.888099
C	-5.773197	0.930101	0.310656
C	0.046217	1.729093	-0.650334
C	2.419233	1.904807	0.117822
C	4.435593	2.331044	1.006603
C	4.050928	0.388470	-0.248748
C	4.949055	1.152897	0.477782
C	4.740704	4.291510	2.293324
C	3.557690	-1.558690	-1.505491
H	-0.794724	-3.758600	-0.524985
H	0.125386	-4.439030	0.818468
H	-3.434109	1.214980	-2.147591
H	-5.547536	-0.288749	2.065286
H	-1.998383	-4.796769	2.122824
H	-2.064654	-5.611263	0.565518
H	-2.945725	-4.109028	0.794595
H	-5.660766	2.049432	-1.546193
H	-6.755598	1.299579	0.569663
H	0.904568	3.221453	0.392079
H	5.975359	0.850172	0.627433
H	3.927293	4.090175	2.990805
H	4.397666	4.993639	1.533033
H	5.574681	4.730953	2.834850
H	2.753105	-1.926966	-0.869271
H	4.140531	-2.403626	-1.863495
H	3.137414	-1.030328	-2.362035
H	1.243031	0.117636	-1.144418

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	1.786226
S1	C17	1.783639
S1	O3	1.458564
S1	O4	1.455938
S2	C16	1.745460
S2	N12	1.654675
S2	O6	1.446567
S2	O5	1.446092
O7	C25	1.213755
O8	C30	1.424319
O8	C27	1.320138
O9	C31	1.426074
O9	C28	1.318590
N10	C18	1.380750
N10	C16	1.380239
N10	C20	1.367570
N11	C17	1.327300
N11	C18	1.326795
N12	C25	1.368482
N12	H49	1.031330
N13	C26	1.380187
N13	C25	1.370870
N13	H41	1.012425
N14	C27	1.325518
N14	C26	1.319035
N15	C28	1.329888
N15	C26	1.321232
C16	C17	1.384285
C18	C21	1.404153
C19	C22	1.513913
C19	H33	1.093951
C19	H32	1.090126
C20	C23	1.356008
C20	H34	1.074925
C21	C24	1.361923
C21	H35	1.080662
C22	H37	1.089347
C22	H38	1.089301
C22	H36	1.088237
C23	C24	1.412519
C23	H39	1.080170
C24	H40	1.081069
C27	C29	1.389721
C28	C29	1.385217
C29	H42	1.080434
C30	H44	1.090276
C30	H43	1.090254
C30	H45	1.087142
C31	H48	1.090626
C31	H46	1.089844
C31	H47	1.087100

Solvation input


CPCM Dielectric	-0.04780057Eh
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	-2272.21883768	Eh
Nuclear Repulsion	3806.80008662	Eh
Electronic Energy	-6079.01892431	Eh
One Electron Energy	-10692.32277910	Eh
Two Electron Energy	4613.30385479	Eh
Potential Energy	-4536.77386909	Eh
Kinetic Energy	2264.55503140	Eh
Virial Ratio	2.00338424
Dispersion correction	-0.029912246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.04021	-3.81640	-0.77619
y	-5.16201	5.90511	0.74310
z	4.13517	-4.60022	-0.46505
μ [Debye]			2.97612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21883768	Eh
Final Single Point Energy	-2272.24874993
CPCM Dielectric	-0.04780057	Eh
Nuclear Repulsion	3806.80008662	Eh
Dispersion correction	-0.029912246	Eh

Report data

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