cinosulfuron_CONF85_water

Title:	cinosulfuron_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426707
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF85_water
S	-2.078475	-0.735775	-1.866395
O	-0.963081	1.591026	-0.531048
O	-2.926082	-1.885964	-2.111043
O	-1.544025	-0.001623	-2.998874
O	0.718615	1.140891	1.809693
O	-1.810404	-2.211088	0.693240
O	4.703285	-1.029215	2.083435
O	3.212603	0.613179	-1.757187
N	-0.719480	-1.233003	-1.044869
N	0.429680	-1.960522	0.836035
N	1.799738	-0.708541	-0.560886
N	2.573002	-1.563469	1.485448
N	3.965820	-0.174725	0.177877
C	-2.926849	0.360369	-0.783774
C	-2.268097	1.486353	-0.267092
C	-4.274672	0.135376	-0.540183
C	-3.012490	2.399889	0.474903
C	-0.163860	2.581582	0.111976
C	-4.997510	1.044241	0.211048
C	-4.361427	2.175169	0.701722
C	0.042253	2.351213	1.589196
C	-0.782224	-1.816066	0.188356
C	1.636450	-1.379001	0.569359
C	0.832255	0.861177	3.184104
C	3.707300	-0.931587	1.234749
C	2.974153	-0.110710	-0.688869
C	4.534414	-1.807342	3.269379
C	2.199374	0.730873	-2.758131
H	-4.762540	-0.743349	-0.936716
H	-2.558973	3.294931	0.876273
H	0.174728	-0.795482	-1.306194
H	-0.577866	3.580402	-0.047186
H	0.793719	2.542700	-0.406931
H	-6.046473	0.873013	0.404587
H	-4.919254	2.900135	1.278822
H	0.621206	3.208071	1.962083
H	-0.911131	2.365119	2.133364
H	0.363882	-2.424755	1.733233
H	1.374216	-0.075251	3.300355
H	1.382108	1.643693	3.719562
H	-0.148424	0.751905	3.660830
H	5.480893	-1.741263	3.797273
H	4.322982	-2.849812	3.037401
H	3.741500	-1.406062	3.899118
H	1.308096	1.224447	-2.371567
H	1.934373	-0.240099	-3.174777
H	2.631912	1.347267	-3.540324

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	C14	1.758789
S1	N9	1.664034
S1	O4	1.451594
S1	O3	1.449560
O2	C18	1.425986
O2	C15	1.335551
O5	C24	1.407181
O5	C21	1.403910
O6	C22	1.211654
O7	C27	1.428447
O7	C25	1.312168
O8	C28	1.429116
O8	C26	1.312317
N9	C22	1.365556
N9	H31	1.029234
N10	C22	1.381690
N10	C23	1.365861
N10	H38	1.012327
N11	C23	1.324248
N11	C26	1.324021
N12	C23	1.323018
N12	C25	1.322406
N13	C25	1.325387
N13	C26	1.318617
C14	C15	1.403123
C14	C16	1.388015
C15	C17	1.392561
C16	C19	1.383068
C16	H29	1.080468
C17	C20	1.386210
C17	H30	1.080683
C18	C21	1.509215
C18	H32	1.092875
C18	H33	1.089832
C19	C20	1.387213
C19	H34	1.080324
C20	H35	1.081569
C21	H36	1.099289
C21	H37	1.097840
C24	H40	1.096077
C24	H41	1.095874
C24	H39	1.088179
C27	H44	1.089178
C27	H43	1.088697
C27	H42	1.085754
C28	H45	1.089690
C28	H46	1.089314
C28	H47	1.085752

Solvation input


CPCM Dielectric	-0.05884667Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1781.75027794	Eh
Nuclear Repulsion	3186.76213316	Eh
Electronic Energy	-4968.51241110	Eh
One Electron Energy	-8780.48435491	Eh
Two Electron Energy	3811.97194381	Eh
Potential Energy	-3557.06103389	Eh
Kinetic Energy	1775.31075594	Eh
Virial Ratio	2.00362726
Dispersion correction	-0.030128060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.49554	-3.63862	0.85692
y	13.47592	-10.92233	2.55359
z	16.75386	-13.37873	3.37514
μ [Debye]			10.97595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75027794	Eh
Final Single Point Energy	-1781.780406
CPCM Dielectric	-0.05884667	Eh
Nuclear Repulsion	3186.76213316	Eh
Dispersion correction	-0.030128060	Eh

Report data

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