cinosulfuron_CONF113_water

Title:	cinosulfuron_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426736
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_CONF113_water
S	-2.350736	-1.579162	-0.192869
O	-1.521970	0.914058	1.104784
O	-2.111900	-2.004667	1.173581
O	-3.021327	-2.488662	-1.100749
O	1.288275	1.598589	1.747321
O	-1.504918	-0.362923	-2.753540
O	2.898966	-1.722834	1.507041
O	5.005136	0.817523	-1.547525
N	-0.825947	-1.249496	-0.777461
N	0.664908	-0.138831	-2.175166
N	2.862594	0.359757	-1.860578
N	1.729812	-0.977100	-0.292592
N	4.009716	-0.506737	0.014763
C	-3.193242	-0.036134	-0.233952
C	-2.689580	1.065440	0.473883
C	-4.383464	0.043659	-0.944161
C	-3.426000	2.248635	0.454322
C	-1.072745	1.977084	1.942635
C	-5.105203	1.223212	-0.949827
C	-4.618839	2.316020	-0.248173
C	0.200593	1.590211	2.639414
C	-0.623951	-0.581244	-1.950015
C	1.789741	-0.257938	-1.407147
C	2.519947	1.595446	2.429785
C	2.861525	-1.052039	0.382748
C	3.940419	0.195805	-1.101150
C	1.688467	-2.289320	2.013233
C	6.215625	0.757583	-0.791421
H	-4.750682	-0.812518	-1.491042
H	-3.080970	3.126402	0.980751
H	-0.031517	-1.330742	-0.130617
H	-1.828157	2.189426	2.703639
H	-0.914462	2.886551	1.356551
H	-6.033882	1.286898	-1.498311
H	-5.170765	3.246173	-0.246878
H	0.348569	2.331482	3.436226
H	0.089539	0.615557	3.134125
H	0.780465	0.379371	-3.036779
H	3.318273	1.649755	1.691489
H	2.616269	2.460981	3.096264
H	2.663622	0.693478	3.035068
H	0.940959	-1.520229	2.210349
H	1.958992	-2.767705	2.949361
H	1.282005	-3.037238	1.333413
H	6.587475	-0.262564	-0.712672
H	6.083025	1.176146	0.205299
H	6.931411	1.360494	-1.341834

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	1.758533
S1	N9	1.665956
S1	O3	1.450959
S1	O4	1.449527
O2	C18	1.426121
O2	C15	1.335764
O5	C24	1.408113
O5	C21	1.406752
O6	C22	1.212196
O7	C27	1.429141
O7	C25	1.309734
O8	C28	1.428485
O8	C26	1.311261
N9	C22	1.364641
N9	H31	1.027680
N10	C22	1.381152
N10	C23	1.367219
N10	H38	1.012059
N11	C26	1.328653
N11	C23	1.318393
N12	C23	1.327787
N12	C25	1.320028
N13	C25	1.323295
N13	C26	1.320466
C14	C15	1.402915
C14	C16	1.388305
C15	C17	1.393789
C16	C19	1.382854
C16	H29	1.080262
C17	C20	1.385967
C17	H30	1.080115
C18	C21	1.502186
C18	H33	1.093471
C18	H32	1.093098
C19	C20	1.386758
C19	H34	1.080433
C20	H35	1.081577
C21	H37	1.098646
C21	H36	1.098312
C24	H40	1.096642
C24	H41	1.095699
C24	H39	1.088740
C27	H42	1.090470
C27	H44	1.089380
C27	H43	1.085528
C28	H46	1.089141
C28	H45	1.088657
C28	H47	1.085728

Solvation input


CPCM Dielectric	-0.05710538Eh
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	-1781.75290163	Eh
Nuclear Repulsion	3131.81158634	Eh
Electronic Energy	-4913.56448797	Eh
One Electron Energy	-8671.05595903	Eh
Two Electron Energy	3757.49147106	Eh
Potential Energy	-3557.05824933	Eh
Kinetic Energy	1775.30534770	Eh
Virial Ratio	2.00363180
Dispersion correction	-0.028155862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.17181	-9.23789	1.93392
y	13.60667	-10.62672	2.97995
z	17.64669	-15.09451	2.55218
μ [Debye]			11.11836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75290163	Eh
Final Single Point Energy	-1781.7810575
CPCM Dielectric	-0.05710538	Eh
Nuclear Repulsion	3131.81158634	Eh
Dispersion correction	-0.028155862	Eh

Report data

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