cinosulfuron_CONF260_octanol

Title:	cinosulfuron_CONF260_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426785
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_CONF260_octanol
S	-2.197001	-1.375121	-0.547180
O	-1.541199	1.480515	-0.445769
O	-2.816224	-2.643477	-0.220992
O	-1.895086	-1.068588	-1.931923
O	0.405628	2.500027	-2.296285
O	-1.430818	-1.625363	2.332085
O	3.028948	-0.556658	-1.943774
O	5.203015	-0.512498	1.989903
N	-0.716328	-1.275831	0.205256
N	0.770804	-1.249959	1.988364
N	3.020726	-0.888069	2.002642
N	1.849484	-0.888133	-0.033153
N	4.165692	-0.522413	-0.032365
C	-3.158525	-0.092442	0.176696
C	-2.731572	1.242266	0.107892
C	-4.366660	-0.433481	0.766887
C	-3.563085	2.224890	0.641623
C	-1.034923	2.810207	-0.418353
C	-5.183183	0.553480	1.289064
C	-4.774190	1.875797	1.218325
C	0.376819	2.825560	-0.932848
C	-0.535543	-1.406247	1.549303
C	1.917764	-1.000937	1.290309
C	1.653271	2.762351	-2.888193
C	3.000657	-0.661988	-0.640020
C	4.109194	-0.641090	1.282247
C	1.816683	-0.746304	-2.679486
C	6.429976	-0.229995	1.316674
H	-4.672044	-1.468567	0.820752
H	-3.282642	3.267864	0.611971
H	0.103514	-1.054910	-0.372829
H	-1.023946	3.192033	0.606774
H	-1.664592	3.469964	-1.023435
H	-6.125685	0.289816	1.746919
H	-5.403540	2.657834	1.622024
H	0.760450	3.840141	-0.758217
H	1.005070	2.144917	-0.342367
H	0.884318	-1.332932	2.990930
H	2.473328	2.219839	-2.405605
H	1.604082	2.451016	-3.930442
H	1.901924	3.829840	-2.861804
H	1.432615	-1.757833	-2.551187
H	2.083083	-0.597287	-3.721127
H	1.052296	-0.021759	-2.401857
H	6.696524	-1.024198	0.620542
H	7.182708	-0.166999	2.097252
H	6.382594	0.718518	0.783088

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	1.758917
S1	N9	1.663854
S1	O4	1.450044
S1	O3	1.448642
O2	C18	1.423077
O2	C15	1.334275
O5	C24	1.405625
O5	C21	1.402056
O6	C22	1.209246
O7	C27	1.430673
O7	C25	1.308308
O8	C28	1.427753
O8	C26	1.309106
N9	C22	1.362407
N9	H31	1.027195
N10	C22	1.386991
N10	C23	1.365580
N10	H38	1.012378
N11	C26	1.328431
N11	C23	1.317833
N12	C23	1.330014
N12	C25	1.320844
N13	C25	1.321375
N13	C26	1.321167
C14	C15	1.403021
C14	C16	1.387164
C15	C17	1.393497
C16	C19	1.383283
C16	H29	1.080539
C17	C20	1.386083
C17	H30	1.080427
C18	C21	1.502650
C18	H33	1.094480
C18	H32	1.093982
C19	C20	1.385930
C19	H34	1.080491
C20	H35	1.081959
C21	H36	1.098655
C21	H37	1.098473
C24	H41	1.096384
C24	H39	1.095310
C24	H40	1.088867
C27	H42	1.089569
C27	H44	1.089188
C27	H43	1.085445
C28	H47	1.089328
C28	H45	1.089223
C28	H46	1.086221

Solvation input


CPCM Dielectric	-0.04932748Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1781.75631078	Eh
Nuclear Repulsion	3090.07616139	Eh
Electronic Energy	-4871.83247217	Eh
One Electron Energy	-8587.04398358	Eh
Two Electron Energy	3715.21151140	Eh
Potential Energy	-3557.08378756	Eh
Kinetic Energy	1775.32747678	Eh
Virial Ratio	2.00362121
Dispersion correction	-0.026694390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.33425	-8.12699	2.20726
y	20.24952	-16.79539	3.45413
z	-8.65918	8.97575	0.31657
μ [Debye]			10.45024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75631078	Eh
Final Single Point Energy	-1781.78300517
CPCM Dielectric	-0.04932748	Eh
Nuclear Repulsion	3090.07616139	Eh
Dispersion correction	-0.026694390	Eh

Report data

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