cinosulfuron_CONF116_octanol

Title:	cinosulfuron_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426815
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_CONF116_octanol
S	-2.014617	-0.808645	1.025410
O	-0.818270	1.701841	0.188932
O	-1.536610	-0.237740	2.268776
O	-2.896985	-1.956728	1.072531
O	-2.139531	3.465799	2.046537
O	-1.660764	-1.988372	-1.656631
O	5.074558	-1.881370	-2.397335
O	3.461883	-0.472144	1.548113
N	-0.617774	-1.230065	0.211775
N	0.591569	-1.904862	-1.660222
N	2.026891	-1.153341	0.002740
N	2.824043	-1.916014	-2.076722
N	4.339527	-1.178677	-0.428512
C	-2.763793	0.421746	0.013112
C	-2.087080	1.620723	-0.233280
C	-4.042353	0.194312	-0.482332
C	-2.732973	2.602607	-0.980432
C	-0.287596	2.936491	0.663053
C	-4.673289	1.179937	-1.216628
C	-4.011635	2.378412	-1.458647
C	-0.757180	3.227657	2.065845
C	-0.641849	-1.722975	-1.059969
C	1.853539	-1.642294	-1.211439
C	-2.771019	3.228046	3.278609
C	4.037239	-1.660568	-1.629340
C	3.298527	-0.946015	0.339273
C	4.863287	-2.389644	-3.714509
C	4.788782	-0.230115	2.016856
H	-4.544384	-0.743563	-0.291067
H	-2.240234	3.538407	-1.205222
H	0.284987	-0.959594	0.619642
H	-0.515370	3.762725	-0.015043
H	0.794564	2.808136	0.665211
H	-5.669243	1.013108	-1.602417
H	-4.496265	3.152261	-2.039545
H	-0.503340	2.380174	2.714424
H	-0.202866	4.099513	2.443164
H	0.539355	-2.278845	-2.599295
H	-2.666019	2.184628	3.599046
H	-2.386765	3.872226	4.080089
H	-3.833048	3.441339	3.154890
H	4.384774	-3.368337	-3.693361
H	5.853223	-2.482619	-4.152640
H	4.264889	-1.705733	-4.315699
H	5.378771	-1.145958	2.034901
H	4.675313	0.145699	3.029891
H	5.297461	0.516896	1.408364

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	1.760646
S1	N9	1.670559
S1	O3	1.449270
S1	O4	1.448754
O2	C18	1.425050
O2	C15	1.339672
O5	C24	1.404744
O5	C21	1.402847
O6	C22	1.210219
O7	C27	1.427559
O7	C25	1.309428
O8	C28	1.427921
O8	C26	1.308638
N9	C22	1.364138
N9	H31	1.026882
N10	C22	1.383729
N10	C23	1.364887
N10	H38	1.012150
N11	C26	1.331652
N11	C23	1.320362
N12	C23	1.328727
N12	C25	1.318047
N13	C25	1.328753
N13	C26	1.314270
C14	C15	1.398641
C14	C16	1.389930
C15	C17	1.392663
C16	C19	1.381567
C16	H29	1.080845
C17	C20	1.383448
C17	H30	1.081223
C18	C21	1.507684
C18	H32	1.092867
C18	H33	1.089748
C19	C20	1.390216
C19	H34	1.081013
C20	H35	1.082197
C21	H37	1.099894
C21	H36	1.096958
C24	H40	1.097720
C24	H39	1.096552
C24	H41	1.090278
C27	H42	1.089615
C27	H44	1.089607
C27	H43	1.086543
C28	H45	1.089578
C28	H47	1.089515
C28	H46	1.086440

Solvation input


CPCM Dielectric	-0.04602262Eh
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	-1781.75193573	Eh
Nuclear Repulsion	3037.30865017	Eh
Electronic Energy	-4819.06058590	Eh
One Electron Energy	-8482.92750398	Eh
Two Electron Energy	3663.86691808	Eh
Potential Energy	-3557.05508864	Eh
Kinetic Energy	1775.30315291	Eh
Virial Ratio	2.00363250
Dispersion correction	-0.024514424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.73046	-1.74377	2.98669
y	18.03637	-15.84019	2.19619
z	4.14840	-5.51744	-1.36904
μ [Debye]			10.04503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75193573	Eh
Final Single Point Energy	-1781.77645015
CPCM Dielectric	-0.04602262	Eh
Nuclear Repulsion	3037.30865017	Eh
Dispersion correction	-0.024514424	Eh

Report data

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