sulfosulfuron_CONF268_water

Title:	sulfosulfuron_CONF268_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425682
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_CONF268_water
S	-0.695329	-1.369457	-2.126081
S	-1.374892	1.773821	-0.557681
O	-1.121196	-1.074423	-3.490461
O	0.518037	-0.736650	-1.613781
O	-2.161455	2.833695	0.033837
O	-0.933635	1.892344	-1.931231
O	-1.052669	0.950208	2.215879
O	4.026002	1.438544	-1.430848
O	5.473374	-0.902184	2.305837
N	-3.390874	0.062931	0.351569
N	-2.942236	-1.842252	-0.731806
N	0.018736	1.562978	0.315193
N	1.175194	0.614232	2.095419
N	2.594545	1.056095	0.311102
N	3.317759	-0.141969	2.210953
C	-2.247033	0.273575	-0.392064
C	-2.022264	-0.932569	-1.027303
C	-3.776402	-1.239878	0.110843
C	-0.530272	-3.138918	-1.926810
C	-4.078782	0.862865	1.220313
C	-4.916013	-1.758328	0.742108
C	0.649975	-3.621306	-2.753900
C	-5.179869	0.364891	1.835969
C	-5.612865	-0.957561	1.596932
C	-0.019332	1.042900	1.581493
C	2.416781	0.508618	1.499334
C	3.799175	0.923616	-0.235392
C	4.518055	-0.256648	1.658225
C	4.832527	0.266700	0.409704
C	2.960098	2.097151	-2.115060
C	5.184065	-1.479520	3.577302
H	-0.382190	-3.332941	-0.864355
H	-1.464105	-3.599757	-2.244074
H	-3.720705	1.863781	1.380620
H	-5.204955	-2.778809	0.536220
H	0.522101	-3.410159	-3.814161
H	0.722594	-4.701461	-2.639324
H	1.590108	-3.189146	-2.416961
H	-5.719044	1.004500	2.518730
H	-6.494486	-1.331512	2.097823
H	1.107132	0.208854	3.020516
H	5.813483	0.161619	-0.029933
H	3.384298	2.443402	-3.053317
H	2.587965	2.954624	-1.554421
H	2.138963	1.413495	-2.328196
H	4.391368	-2.224037	3.510979
H	4.909011	-0.722166	4.310920
H	6.103421	-1.964632	3.893483
H	0.917192	1.528708	-0.191450

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	1.788280
S1	C17	1.777341
S1	O4	1.461216
S1	O3	1.459432
S2	C16	1.743215
S2	N12	1.657879
S2	O6	1.447548
S2	O5	1.446343
O7	C25	1.216069
O8	C30	1.427607
O8	C27	1.321256
O9	C31	1.426057
O9	C28	1.322404
N10	C16	1.380483
N10	C18	1.379816
N10	C20	1.366685
N11	C18	1.329942
N11	C17	1.327098
N12	C25	1.369469
N12	H49	1.032029
N13	C26	1.381307
N13	C25	1.369222
N13	H41	1.012308
N14	C27	1.329413
N14	C26	1.320313
N15	C28	1.326412
N15	C26	1.319631
C16	C17	1.381605
C18	C21	1.402141
C19	C22	1.519789
C19	H32	1.090130
C19	H33	1.088611
C20	C23	1.356246
C20	H34	1.075058
C21	C24	1.362921
C21	H35	1.080398
C22	H37	1.088640
C22	H36	1.088618
C22	H38	1.088182
C23	C24	1.411915
C23	H39	1.079802
C24	H40	1.080734
C27	C29	1.384017
C28	C29	1.389817
C29	H42	1.080091
C30	H44	1.089981
C30	H45	1.089530
C30	H43	1.086352
C31	H47	1.089695
C31	H46	1.089529
C31	H48	1.086517

Solvation input


CPCM Dielectric	-0.05888018Eh
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	-2272.21635844	Eh
Nuclear Repulsion	3824.84290156	Eh
Electronic Energy	-6097.05926000	Eh
One Electron Energy	-10728.80340615	Eh
Two Electron Energy	4631.74414615	Eh
Potential Energy	-4536.75591960	Eh
Kinetic Energy	2264.53956116	Eh
Virial Ratio	2.00339000
Dispersion correction	-0.029484052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.24226	-11.16991	0.07235
y	-14.69458	12.02181	-2.67278
z	2.52395	0.65101	3.17496
μ [Debye]			10.55055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21635844	Eh
Final Single Point Energy	-2272.24584249
CPCM Dielectric	-0.05888018	Eh
Nuclear Repulsion	3824.84290156	Eh
Dispersion correction	-0.029484052	Eh

Report data

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