pyrithiobac-Na_CONF3_octanol

Title:	pyrithiobac-Na_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429216
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11ClN2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
pyrithiobac-Na_CONF3_octanol
Cl	-2.738121	-2.229859	-2.534092
S	-0.821639	1.063068	1.329870
O	3.368706	-1.129036	-0.140363
O	3.526834	3.245773	1.413721
O	-0.625352	0.706797	-1.956857
O	-2.830639	1.015468	-1.728896
N	1.451118	-0.089272	0.540279
N	1.528818	2.135685	1.327811
C	-1.321054	-0.549317	0.791883
C	-1.766138	-0.727712	-0.515218
C	-1.322039	-1.608512	1.687296
C	-2.199574	-1.985775	-0.909021
C	-1.753824	-2.858233	1.272060
C	-2.191865	-3.054330	-0.027686
C	0.917137	1.009222	1.019888
C	2.763734	-0.056348	0.340381
C	2.840462	2.153746	1.124975
C	3.535105	1.062847	0.617799
C	-1.815679	0.429810	-1.462759
C	2.584661	-2.284620	-0.422979
C	2.830649	4.377561	1.926486
H	-0.985417	-1.456929	2.703939
H	-1.752164	-3.689000	1.964598
H	-2.528596	-4.029812	-0.351198
H	4.603188	1.083575	0.454452
H	1.826523	-2.084241	-1.180877
H	2.099431	-2.673609	0.472734
H	3.282201	-3.027483	-0.801931
H	3.587266	5.143527	2.077351
H	2.348206	4.158701	2.879419
H	2.083754	4.746440	1.222844
H	-0.672709	1.476855	-2.548035

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.729296
S2	C15	1.767012
S2	C9	1.771618
O3	C16	1.322031
O3	C20	1.424771
O4	C21	1.424270
O4	C17	1.321743
O5	C19	1.318231
O5	H32	0.971969
O6	C19	1.201652
N7	C16	1.328158
N7	C15	1.312193
N8	C17	1.327358
N8	C15	1.318290
C9	C10	1.392278
C9	C11	1.386961
C10	C19	1.496712
C10	C12	1.387685
C11	C13	1.385879
C11	H22	1.081598
C12	C14	1.385143
C13	H23	1.081566
C13	C14	1.385523
C14	H24	1.081486
C16	C18	1.387289
C17	C18	1.389179
C18	H25	1.080700
C20	H28	1.087204
C20	H26	1.090566
C20	H27	1.090441
C21	H29	1.087168
C21	H30	1.090290
C21	H31	1.090429

Solvation input


CPCM Dielectric	-0.02946603Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1770.94054195	Eh
Nuclear Repulsion	1978.66771128	Eh
Electronic Energy	-3749.60825323	Eh
One Electron Energy	-6365.83407178	Eh
Two Electron Energy	2616.22581855	Eh
Potential Energy	-3536.93906976	Eh
Kinetic Energy	1765.99852781	Eh
Virial Ratio	2.00279842
Dispersion correction	-0.016144020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.11979	-14.73320	1.38659
y	2.82112	-3.83689	-1.01577
z	9.45424	-8.88230	0.57193
μ [Debye]			4.60447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1770.94054195	Eh
Final Single Point Energy	-1770.95668597
CPCM Dielectric	-0.02946603	Eh
Nuclear Repulsion	1978.66771128	Eh
Dispersion correction	-0.016144020	Eh

Report data

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