cinosulfuron_CONF322_water

Title:	cinosulfuron_CONF322_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426719
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_CONF322_water
S	-2.295671	-1.598144	-0.093950
O	-1.516052	0.989518	0.998894
O	-2.050493	-1.902255	1.303198
O	-2.947284	-2.591482	-0.923565
O	1.060962	2.808712	2.773398
O	-1.450638	-0.643740	-2.768787
O	2.947966	-1.479451	1.637313
O	5.168525	0.179722	-1.902896
N	-0.774667	-1.290206	-0.701000
N	0.740763	-0.464856	-2.259758
N	2.985129	-0.130174	-2.086702
N	1.788645	-0.998138	-0.257844
N	4.104801	-0.656866	-0.072761
C	-3.167518	-0.079214	-0.261447
C	-2.679526	1.083979	0.350867
C	-4.358071	-0.074002	-0.974716
C	-3.420145	2.256312	0.227403
C	-0.954313	2.156757	1.587130
C	-5.090477	1.094733	-1.079888
C	-4.614166	2.249846	-0.477193
C	0.364701	1.725148	2.210025
C	-0.565580	-0.797242	-1.954837
C	1.876339	-0.535644	-1.501641
C	0.538191	3.255387	4.007419
C	2.931604	-1.035016	0.404671
C	4.065925	-0.218122	-1.317981
C	1.733697	-1.965511	2.214648
C	6.399716	0.127076	-1.180273
H	-4.714132	-0.977985	-1.447433
H	-3.079081	3.178031	0.677179
H	0.024270	-1.323924	-0.056072
H	-1.637537	2.561871	2.338967
H	-0.779248	2.923301	0.826677
H	-6.020104	1.102430	-1.630426
H	-5.176484	3.170372	-0.556245
H	0.180888	0.942699	2.958478
H	1.009789	1.307654	1.433495
H	0.869294	-0.104073	-3.196760
H	1.249038	3.965951	4.427204
H	-0.424753	3.764549	3.904137
H	0.415346	2.431531	4.718819
H	1.998087	-2.300478	3.212702
H	1.332360	-2.805096	1.648569
H	0.985059	-1.177959	2.294600
H	7.154603	0.500167	-1.865720
H	6.647475	-0.892757	-0.890520
H	6.369900	0.761395	-0.295998

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	1.759352
S1	N9	1.666370
S1	O3	1.450730
S1	O4	1.448993
O2	C18	1.422680
O2	C15	1.335116
O5	C24	1.412663
O5	C21	1.405802
O6	C22	1.212190
O7	C27	1.429692
O7	C25	1.310418
O8	C28	1.428561
O8	C26	1.310012
N9	C22	1.363392
N9	H31	1.027312
N10	C22	1.382024
N10	C23	1.367218
N10	H38	1.012254
N11	C26	1.329205
N11	C23	1.317618
N12	C23	1.329895
N12	C25	1.321606
N13	C25	1.321866
N13	C26	1.320826
C14	C15	1.402171
C14	C16	1.387875
C15	C17	1.392165
C16	C19	1.383265
C16	H29	1.080475
C17	C20	1.386428
C17	H30	1.080828
C18	C21	1.521211
C18	H33	1.093858
C18	H32	1.093696
C19	C20	1.387227
C19	H34	1.080443
C20	H35	1.081582
C21	H36	1.098269
C21	H37	1.092446
C24	H41	1.095408
C24	H40	1.094155
C24	H39	1.089231
C27	H44	1.089536
C27	H43	1.089229
C27	H42	1.085457
C28	H46	1.088761
C28	H47	1.088665
C28	H45	1.085766

Solvation input


CPCM Dielectric	-0.05835590Eh
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	-1781.75094372	Eh
Nuclear Repulsion	3061.01965998	Eh
Electronic Energy	-4842.77060369	Eh
One Electron Energy	-8528.44520045	Eh
Two Electron Energy	3685.67459676	Eh
Potential Energy	-3557.03595465	Eh
Kinetic Energy	1775.28501093	Eh
Virial Ratio	2.00364219
Dispersion correction	-0.025843022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.45418	-5.12591	1.32828
y	16.60652	-13.86496	2.74155
z	17.98657	-16.27544	1.71113
μ [Debye]			8.88118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75094372	Eh
Final Single Point Energy	-1781.77678674
CPCM Dielectric	-0.0583559	Eh
Nuclear Repulsion	3061.01965998	Eh
Dispersion correction	-0.025843022	Eh

Report data

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