sulfosulfuron_CONF272_gas

Title:	sulfosulfuron_CONF272_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425770
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_CONF272_gas
S	-0.812659	-1.126697	2.196698
S	-1.393831	1.839057	0.298697
O	0.437520	-0.628276	1.635413
O	-1.270306	-0.679952	3.495854
O	-1.021450	2.073464	1.670059
O	-2.156413	2.801804	-0.456404
O	-0.893682	0.808026	-2.405971
O	3.957986	1.321097	1.567046
O	5.640464	-0.918640	-2.132800
N	-3.336481	0.033229	-0.582343
N	-2.978121	-1.757782	0.708281
N	0.049203	1.534858	-0.471431
N	1.333511	0.555731	-2.144403
N	2.635522	0.979166	-0.264292
N	3.485401	-0.169322	-2.143566
C	-2.254651	0.319207	0.220924
C	-2.081015	-0.814431	0.985392
C	-3.744390	-1.242786	-0.242051
C	-0.728933	-2.921477	2.198564
C	-3.955663	0.748201	-1.567237
C	-4.846906	-1.813821	-0.898766
C	0.373614	-3.357535	3.150311
C	-5.018997	0.197250	-2.203504
C	-5.479535	-1.095787	-1.867645
C	0.085335	0.965817	-1.715566
C	2.535268	0.459259	-1.474105
C	3.804557	0.837470	0.352852
C	4.649000	-0.292634	-1.521624
C	4.881761	0.199102	-0.244089
C	2.848862	1.938368	2.213551
C	5.405720	-1.460505	-3.421879
H	-1.706353	-3.296714	2.496933
H	-0.533997	-3.242087	1.175312
H	-3.559892	1.722508	-1.792253
H	-5.155197	-2.807816	-0.610774
H	0.421275	-4.445329	3.165513
H	0.182072	-3.017427	4.166395
H	1.345912	-2.983198	2.835496
H	-5.504797	0.769242	-2.979527
H	-6.331603	-1.512019	-2.386362
H	1.332220	0.133492	-3.060650
H	5.831945	0.086300	0.254675
H	2.505152	2.818713	1.668622
H	3.216819	2.246636	3.188155
H	2.018883	1.244500	2.342870
H	5.143344	-0.688429	-4.145800
H	4.611286	-2.207429	-3.408301
H	6.339967	-1.931175	-3.716610
H	0.895810	1.475534	0.107244

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	1.796733
S1	C17	1.781432
S1	O3	1.458222
S1	O4	1.448043
S2	C16	1.748429
S2	N12	1.663725
S2	O6	1.441732
S2	O5	1.440225
O7	C25	1.208318
O8	C30	1.424482
O8	C27	1.315942
O9	C31	1.417902
O9	C28	1.322279
N10	C18	1.382173
N10	C16	1.377453
N10	C20	1.365499
N11	C17	1.330977
N11	C18	1.324960
N12	C25	1.368570
N12	H49	1.027194
N13	C25	1.382033
N13	C26	1.379430
N13	H41	1.008859
N14	C27	1.329506
N14	C26	1.320607
N15	C28	1.325134
N15	C26	1.321380
C16	C17	1.378295
C18	C21	1.404599
C19	C22	1.520388
C19	H33	1.089879
C19	H32	1.088658
C20	C23	1.356120
C20	H34	1.075426
C21	C24	1.361807
C21	H35	1.079819
C22	H36	1.088944
C22	H37	1.088480
C22	H38	1.088393
C23	C24	1.413096
C23	H39	1.079531
C24	H40	1.080896
C27	C29	1.387163
C28	C29	1.388552
C29	H42	1.079046
C30	H43	1.090913
C30	H45	1.089514
C30	H44	1.086404
C31	H47	1.090507
C31	H46	1.090415
C31	H48	1.086837

Total SCF energy

	Value	Units
Total Energy	-2272.18453807	Eh
Nuclear Repulsion	3823.31960301	Eh
Electronic Energy	-6095.50414108	Eh
One Electron Energy	-10724.14422346	Eh
Two Electron Energy	4628.64008238	Eh
Potential Energy	-4536.82502123	Eh
Kinetic Energy	2264.64048316	Eh
Virial Ratio	2.00333124
Dispersion correction	-0.029513949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.87695	-10.63802	0.23892
y	-15.04045	13.17272	-1.86772
z	-0.42309	-1.34500	-1.76809
μ [Debye]			6.56533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18453807	Eh
Final Single Point Energy	-2272.21405202
Nuclear Repulsion	3823.31960301	Eh
Dispersion correction	-0.029513949	Eh

Report data

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