cinosulfuron_CONF70_water

Title:	cinosulfuron_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426712
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_CONF70_water
S	-2.289201	-1.660278	0.203376
O	-1.530141	0.752941	-1.223592
O	-2.893286	-2.524684	1.197668
O	-2.131027	-2.152276	-1.152843
O	0.914893	2.371861	-0.430477
O	-1.279286	-0.386294	2.680068
O	2.761595	-1.516556	-1.989937
O	5.217739	0.500421	1.191169
N	-0.733434	-1.297171	0.673189
N	0.867738	-0.254551	1.997475
N	3.071762	0.138674	1.594991
N	1.758275	-0.928351	-0.037782
N	4.038077	-0.543437	-0.452146
C	-3.149039	-0.126512	0.208116
C	-2.679096	0.943170	-0.568014
C	-4.324138	-0.029863	0.940769
C	-3.431938	2.115586	-0.591526
C	-0.939561	1.829406	-1.949396
C	-5.063324	1.138341	0.902534
C	-4.610891	2.199667	0.132360
C	-0.252109	2.846130	-1.059654
C	-0.450450	-0.633376	1.830988
C	1.931945	-0.350105	1.146598
C	2.037339	2.350090	-1.280628
C	2.838972	-0.985627	-0.794394
C	4.086108	0.010808	0.746055
C	1.497884	-2.003797	-2.448531
C	6.377805	0.442488	0.359063
H	-4.664679	-0.862908	1.538807
H	-3.118021	2.972160	-1.170304
H	0.008458	-1.352737	-0.035802
H	-1.681666	2.327313	-2.578056
H	-0.230513	1.354996	-2.628007
H	-5.979729	1.218161	1.469230
H	-5.178740	3.119359	0.093515
H	-0.034086	3.724637	-1.681127
H	-0.921971	3.182719	-0.265267
H	1.056798	0.208270	2.877308
H	2.159795	3.298783	-1.815284
H	2.924892	2.206632	-0.665565
H	1.998699	1.551792	-2.029963
H	0.757080	-1.205501	-2.499459
H	1.130993	-2.813847	-1.819249
H	1.676749	-2.383531	-3.449620
H	6.658954	-0.585744	0.137624
H	7.169111	0.917090	0.931290
H	6.228669	0.988727	-0.571139

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	1.758346
S1	N9	1.665227
S1	O4	1.451348
S1	O3	1.449391
O2	C18	1.426307
O2	C15	1.336438
O5	C24	1.408231
O5	C21	1.408080
O6	C22	1.212005
O7	C27	1.429922
O7	C25	1.310418
O8	C28	1.428814
O8	C26	1.310891
N9	C22	1.364259
N9	H31	1.027696
N10	C22	1.381610
N10	C23	1.365891
N10	H38	1.011955
N11	C26	1.328887
N11	C23	1.318766
N12	C23	1.329393
N12	C25	1.320473
N13	C25	1.323072
N13	C26	1.321053
C14	C15	1.402656
C14	C16	1.388157
C15	C17	1.393515
C16	C19	1.382953
C16	H29	1.080547
C17	C20	1.386005
C17	H30	1.080392
C18	C21	1.515902
C18	H32	1.092632
C18	H33	1.090104
C19	C20	1.387183
C19	H34	1.080423
C20	H35	1.081571
C21	H36	1.097970
C21	H37	1.092272
C24	H39	1.095843
C24	H41	1.095571
C24	H40	1.089327
C27	H42	1.090257
C27	H43	1.089397
C27	H44	1.085527
C28	H47	1.088988
C28	H45	1.088734
C28	H46	1.085751

Solvation input


CPCM Dielectric	-0.05929062Eh
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	-1781.75166514	Eh
Nuclear Repulsion	3151.70535010	Eh
Electronic Energy	-4933.45701524	Eh
One Electron Energy	-8710.57586555	Eh
Two Electron Energy	3777.11885032	Eh
Potential Energy	-3557.04445618	Eh
Kinetic Energy	1775.29279104	Eh
Virial Ratio	2.00363820
Dispersion correction	-0.029355287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.21289	-7.46446	1.74843
y	17.00326	-13.70024	3.30302
z	-14.14916	11.50071	-2.64845
μ [Debye]			11.64278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75166514	Eh
Final Single Point Energy	-1781.78102043
CPCM Dielectric	-0.05929062	Eh
Nuclear Repulsion	3151.7053501	Eh
Dispersion correction	-0.029355287	Eh

Report data

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