sulfosulfuron_CONF271_water

Title:	sulfosulfuron_CONF271_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425680
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_CONF271_water
S	-0.564529	-1.167040	-2.146549
S	-1.395049	1.816156	-0.414029
O	-0.911246	-0.701275	-3.485115
O	0.617351	-0.606150	-1.494436
O	-2.229009	2.815433	0.216373
O	-0.922467	2.020154	-1.768180
O	-1.100589	0.823714	2.311368
O	4.043792	1.718003	-1.170687
O	5.348282	-1.239520	2.157557
N	-3.386744	-0.006615	0.324289
N	-2.845131	-1.816503	-0.875209
N	-0.014905	1.594852	0.478540
N	1.129625	0.504227	2.186595
N	2.582692	1.146616	0.493844
N	3.234809	-0.363219	2.186068
C	-2.226771	0.288424	-0.363982
C	-1.946722	-0.861430	-1.075357
C	-3.724039	-1.298670	-0.020950
C	-0.415915	-2.946443	-2.157790
C	-4.130330	0.711478	1.217921
C	-4.867415	-1.893453	0.530164
C	0.808129	-3.337579	-2.968263
C	-5.237039	0.139986	1.755617
C	-5.619889	-1.174115	1.409891
C	-0.060716	0.973451	1.699171
C	2.370821	0.430217	1.582252
C	3.782187	1.037316	-0.068472
C	4.430940	-0.454038	1.619242
C	4.777105	0.236554	0.464417
C	3.011091	2.512001	-1.754109
C	5.017092	-2.004042	3.314639
H	-0.332304	-3.272451	-1.121300
H	-1.331073	-3.354043	-2.583673
H	-3.809554	1.708926	1.459886
H	-5.116167	-2.904505	0.241872
H	1.728145	-2.955449	-2.530676
H	0.740151	-3.002579	-4.001816
H	0.871910	-4.424125	-2.977205
H	-5.820665	0.715135	2.458820
H	-6.506512	-1.607653	1.850092
H	1.046684	0.000729	3.061015
H	5.752389	0.148233	0.008563
H	2.676561	3.299131	-1.078702
H	2.159122	1.902696	-2.057221
H	3.453975	2.965042	-2.636632
H	4.182287	-2.678503	3.126307
H	4.782689	-1.366423	4.166390
H	5.903645	-2.589971	3.541065
H	0.891949	1.627412	-0.010151

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	1.785634
S1	C17	1.775192
S1	O4	1.461742
S1	O3	1.459078
S2	C16	1.740181
S2	N12	1.658449
S2	O6	1.448680
S2	O5	1.446185
O7	C25	1.215953
O8	C30	1.427335
O8	C27	1.321609
O9	C31	1.425840
O9	C28	1.322226
N10	C16	1.380689
N10	C18	1.379262
N10	C20	1.366439
N11	C18	1.330560
N11	C17	1.326410
N12	C25	1.370466
N12	H49	1.030662
N13	C26	1.382489
N13	C25	1.369184
N13	H41	1.012423
N14	C27	1.329261
N14	C26	1.320132
N15	C28	1.326751
N15	C26	1.319322
C16	C17	1.380814
C18	C21	1.401714
C19	C22	1.519256
C19	H32	1.089763
C19	H33	1.088590
C20	C23	1.356659
C20	H34	1.075336
C21	C24	1.362932
C21	H35	1.080378
C22	H37	1.088613
C22	H38	1.088453
C22	H36	1.088088
C23	C24	1.411723
C23	H39	1.079773
C24	H40	1.080663
C27	C29	1.383854
C28	C29	1.389377
C29	H42	1.080177
C30	H44	1.090404
C30	H43	1.089797
C30	H45	1.086388
C31	H46	1.089617
C31	H47	1.089487
C31	H48	1.086535

Solvation input


CPCM Dielectric	-0.05932676Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2272.21593470	Eh
Nuclear Repulsion	3835.11420160	Eh
Electronic Energy	-6107.33013630	Eh
One Electron Energy	-10749.47504142	Eh
Two Electron Energy	4642.14490512	Eh
Potential Energy	-4536.76856542	Eh
Kinetic Energy	2264.55263072	Eh
Virial Ratio	2.00338403
Dispersion correction	-0.029570249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.16074	-11.24309	-0.08235
y	-14.94304	11.95742	-2.98562
z	1.03795	1.74038	2.77832
μ [Debye]			10.36848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.2159347	Eh
Final Single Point Energy	-2272.24550495
CPCM Dielectric	-0.05932676	Eh
Nuclear Repulsion	3835.1142016	Eh
Dispersion correction	-0.029570249	Eh

Report data

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