tritosulfuron_CONF10_octanol

Title:	tritosulfuron_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426962
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9F6N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
tritosulfuron_CONF10_octanol
S	2.270144	0.353068	-1.572749
F	1.591067	1.044683	1.336705
F	3.034224	0.925362	2.905584
F	3.414818	2.192033	1.224282
F	-6.339030	-0.258338	-0.402409
F	-5.577599	-2.084956	0.444749
F	-5.877574	-0.359200	1.695303
O	2.510467	-0.150945	-2.907030
O	2.303560	1.780274	-1.331331
O	0.983256	-2.338939	-1.432746
O	-2.461433	2.695299	0.116686
N	0.742211	-0.106030	-1.089732
N	-1.027004	-1.580551	-0.747959
N	-3.186836	-1.189239	-0.129617
N	-1.682921	0.604267	-0.317816
N	-3.907994	1.014466	0.300272
C	3.381848	-0.492420	-0.459795
C	3.589883	-0.137446	0.883381
C	4.081166	-1.549183	-1.022651
C	4.504169	-0.874652	1.621473
C	2.904851	1.011832	1.580233
C	4.991472	-2.270903	-0.265902
C	5.199665	-1.934355	1.055716
C	0.296904	-1.395067	-1.120728
C	-1.982462	-0.682620	-0.387718
C	-4.078303	-0.283486	0.199122
C	-2.670377	1.413690	0.027533
C	-5.487369	-0.764179	0.489178
C	-1.152992	3.210344	-0.156384
H	3.925567	-1.822511	-2.055570
H	4.693265	-0.632123	2.656959
H	0.094827	0.635520	-0.795479
H	5.528049	-3.093082	-0.718979
H	5.904734	-2.489180	1.659565
H	-1.329879	-2.548102	-0.772483
H	-1.232922	4.285818	-0.028880
H	-0.845267	2.989512	-1.178127
H	-0.419683	2.818094	0.546955

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	C17	1.785890
S1	N12	1.666930
S1	O9	1.447866
S1	O8	1.446406
F2	C21	1.336568
F3	C21	1.334455
F4	C21	1.334032
F5	C28	1.332715
F6	C28	1.324601
F7	C28	1.330791
O10	C24	1.208027
O11	C29	1.432430
O11	C27	1.301587
N12	C24	1.364139
N12	H32	1.027418
N13	C24	1.387838
N13	C25	1.359762
N13	H35	1.014145
N14	C25	1.331839
N14	C26	1.312696
N15	C25	1.323136
N15	C27	1.322687
N16	C27	1.328707
N16	C26	1.312980
C17	C18	1.404780
C17	C19	1.386579
C18	C21	1.508546
C18	C20	1.387145
C19	C22	1.386436
C19	H30	1.079741
C20	C23	1.388080
C20	H31	1.080189
C22	C23	1.379595
C22	H33	1.081283
C23	H34	1.081474
C26	C28	1.516794
C29	H37	1.089688
C29	H38	1.089168
C29	H36	1.085951

Solvation input


CPCM Dielectric	-0.03909491Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2073.01688452	Eh
Nuclear Repulsion	3256.98975524	Eh
Electronic Energy	-5330.00663975	Eh
One Electron Energy	-9334.16405234	Eh
Two Electron Energy	4004.15741259	Eh
Potential Energy	-4139.19777535	Eh
Kinetic Energy	2066.18089084	Eh
Virial Ratio	2.00330852
Dispersion correction	-0.020749389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.32434	-22.65962	1.66472
y	-1.18078	0.33211	-0.84866
z	-7.35577	8.68265	1.32688
μ [Debye]			5.82517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01688452	Eh
Final Single Point Energy	-2073.0376339
CPCM Dielectric	-0.03909491	Eh
Nuclear Repulsion	3256.98975524	Eh
Dispersion correction	-0.020749389	Eh

Report data

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