sulfosulfuron_CONF244_water

Title:	sulfosulfuron_CONF244_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425704
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_CONF244_water
S	-0.877142	-0.522533	-2.654115
S	-1.443556	1.803415	0.183918
O	-1.510340	-0.469595	-3.967096
O	0.155190	0.455836	-2.331277
O	-2.148867	2.412847	1.290839
O	-1.104329	2.618861	-0.959860
O	-0.993429	-0.186037	2.233744
O	4.014702	1.981017	-0.890315
O	5.585361	-1.654029	1.527898
N	-3.496530	-0.079742	0.268621
N	-3.121905	-1.348972	-1.532178
N	-0.005383	1.175096	0.716586
N	1.238293	-0.352827	1.957959
N	2.606726	0.839808	0.507288
N	3.402490	-1.007996	1.743593
C	-2.351282	0.401311	-0.339721
C	-2.172931	-0.422729	-1.436220
C	-3.924845	-1.145632	-0.496308
C	-0.228766	-2.165221	-2.382555
C	-4.156140	0.280057	1.413614
C	-5.070510	-1.864626	-0.122265
C	0.403090	-2.326918	-1.015967
C	-5.260861	-0.414670	1.781302
C	-5.733249	-1.499666	1.010021
C	0.016728	0.192786	1.671504
C	2.468965	-0.156420	1.363434
C	3.813801	1.000135	-0.027942
C	4.600668	-0.833844	1.202508
C	4.880396	0.177422	0.291707
C	2.923601	2.827814	-1.248627
C	5.327631	-2.725611	2.432643
H	-1.049612	-2.861791	-2.549671
H	0.499021	-2.303585	-3.186410
H	-3.772710	1.107300	1.982026
H	-5.386638	-2.692297	-0.740560
H	-0.304066	-2.137216	-0.208416
H	1.268813	-1.680208	-0.891677
H	0.742522	-3.356613	-0.913358
H	-5.770596	-0.120663	2.686783
H	-6.615342	-2.038419	1.325745
H	1.203565	-1.107807	2.631507
H	5.860565	0.309336	-0.142751
H	2.518854	3.354526	-0.384570
H	2.128645	2.269519	-1.741749
H	3.332687	3.552487	-1.947104
H	6.271390	-3.254182	2.535379
H	4.575609	-3.410190	2.041492
H	5.012931	-2.362477	3.410428
H	0.869889	1.420572	0.232194

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	1.786774
S1	C17	1.781095
S1	O3	1.458650
S1	O4	1.458472
S2	C16	1.750446
S2	N12	1.657366
S2	O5	1.447116
S2	O6	1.445080
O7	C25	1.216568
O8	C30	1.426869
O8	C27	1.321430
O9	C31	1.425930
O9	C28	1.322196
N10	C16	1.383143
N10	C18	1.380106
N10	C20	1.369507
N11	C17	1.329543
N11	C18	1.326306
N12	C25	1.370142
N12	H49	1.030046
N13	C26	1.380793
N13	C25	1.368200
N13	H41	1.012358
N14	C27	1.330115
N14	C26	1.320770
N15	C28	1.326172
N15	C26	1.319535
C16	C17	1.383171
C18	C21	1.403356
C19	C22	1.514249
C19	H33	1.093161
C19	H32	1.089461
C20	C23	1.355820
C20	H34	1.074450
C21	C24	1.361797
C21	H35	1.080400
C22	H36	1.090044
C22	H38	1.089043
C22	H37	1.087731
C23	C24	1.412530
C23	H39	1.079892
C24	H40	1.080752
C27	C29	1.384434
C28	C29	1.389412
C29	H42	1.080225
C30	H43	1.089881
C30	H44	1.089412
C30	H45	1.086449
C31	H47	1.089580
C31	H48	1.089480
C31	H46	1.086565

Solvation input


CPCM Dielectric	-0.06347919Eh
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	-2272.21827324	Eh
Nuclear Repulsion	3849.18772394	Eh
Electronic Energy	-6121.40599718	Eh
One Electron Energy	-10776.09108601	Eh
Two Electron Energy	4654.68508882	Eh
Potential Energy	-4536.72941731	Eh
Kinetic Energy	2264.51114407	Eh
Virial Ratio	2.00340344
Dispersion correction	-0.032060570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.39208	-11.59713	0.79495
y	-14.08177	10.70791	-3.37386
z	4.79667	-1.93730	2.85937
μ [Debye]			11.42138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21827324	Eh
Final Single Point Energy	-2272.25033381
CPCM Dielectric	-0.06347919	Eh
Nuclear Repulsion	3849.18772394	Eh
Dispersion correction	-0.032060570	Eh

Report data

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