sulfosulfuron_CONF255_gas

Title:	sulfosulfuron_CONF255_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425787
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_CONF255_gas
S	-0.632348	-0.473096	-2.458491
S	-1.385278	1.919458	0.075183
O	-1.021383	0.314888	-3.608374
O	0.578182	-0.158793	-1.707808
O	-2.219989	2.678287	0.973197
O	-0.936943	2.463451	-1.181439
O	-0.979465	0.268109	2.496216
O	3.909652	1.710416	-1.160687
O	5.506940	-1.503131	1.785297
N	-3.293304	-0.098278	0.414527
N	-2.839256	-1.498551	-1.268784
N	0.020132	1.464550	0.840385
N	1.253584	0.067263	2.224334
N	2.583795	0.942653	0.532031
N	3.381166	-0.707151	2.018242
C	-2.200773	0.408063	-0.254861
C	-1.964633	-0.494353	-1.270414
C	-3.646671	-1.260041	-0.245227
C	-0.545902	-2.196447	-2.955635
C	-3.959019	0.328588	1.527844
C	-4.736183	-2.015122	0.219235
C	-0.022716	-3.118074	-1.872997
C	-5.010026	-0.400435	1.979138
C	-5.411180	-1.585421	1.321417
C	0.016881	0.589404	1.892582
C	2.457873	0.114169	1.551674
C	3.741457	0.922375	-0.121008
C	4.539016	-0.702194	1.372618
C	4.789071	0.099744	0.266589
C	2.827257	2.533285	-1.589090
C	5.267014	-2.330029	2.911547
H	-1.538396	-2.479137	-3.304226
H	0.119611	-2.166637	-3.822058
H	-3.605751	1.228401	1.999429
H	-4.998030	-2.917544	-0.312974
H	-0.694759	-3.154230	-1.017936
H	0.963389	-2.811790	-1.530665
H	0.058163	-4.129542	-2.269919
H	-5.530464	-0.058507	2.861064
H	-6.250907	-2.150399	1.700946
H	1.229669	-0.584771	2.993791
H	5.732251	0.083222	-0.257285
H	3.209186	3.095626	-2.436409
H	2.519412	3.231018	-0.808986
H	1.970898	1.939676	-1.905959
H	4.439330	-3.018931	2.740399
H	5.052444	-1.744849	3.806235
H	6.183423	-2.895102	3.060391
H	0.893849	1.548064	0.302371

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	1.795707
S1	C17	1.785206
S1	O4	1.458662
S1	O3	1.447238
S2	C16	1.748793
S2	N12	1.663626
S2	O5	1.441871
S2	O6	1.440844
O7	C25	1.208433
O8	C30	1.425560
O8	C27	1.315382
O9	C31	1.417661
O9	C28	1.322377
N10	C18	1.381968
N10	C16	1.377710
N10	C20	1.365601
N11	C17	1.331684
N11	C18	1.325321
N12	C25	1.368579
N12	H49	1.029473
N13	C25	1.382796
N13	C26	1.380211
N13	H41	1.008853
N14	C27	1.329305
N14	C26	1.319816
N15	C28	1.325697
N15	C26	1.320879
C16	C17	1.378936
C18	C21	1.404603
C19	C22	1.515000
C19	H33	1.092925
C19	H32	1.089254
C20	C23	1.356376
C20	H34	1.075572
C21	C24	1.362009
C21	H35	1.079896
C22	H38	1.089567
C22	H36	1.088154
C22	H37	1.087844
C23	C24	1.413405
C23	H39	1.079613
C24	H40	1.080918
C27	C29	1.387245
C28	C29	1.388860
C29	H42	1.079030
C30	H44	1.090946
C30	H45	1.089095
C30	H43	1.086300
C31	H47	1.090386
C31	H46	1.090385
C31	H48	1.086861

Total SCF energy

	Value	Units
Total Energy	-2272.18409361	Eh
Nuclear Repulsion	3860.34074790	Eh
Electronic Energy	-6132.52484151	Eh
One Electron Energy	-10798.11302786	Eh
Two Electron Energy	4665.58818635	Eh
Potential Energy	-4536.81969284	Eh
Kinetic Energy	2264.63559923	Eh
Virial Ratio	2.00333320
Dispersion correction	-0.030730965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.58633	-9.43912	0.14721
y	-16.41827	14.09797	-2.32030
z	1.36859	-0.02901	1.33958
μ [Debye]			6.82033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18409361	Eh
Final Single Point Energy	-2272.21482458
Nuclear Repulsion	3860.3407479	Eh
Dispersion correction	-0.030730965	Eh

Report data

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