tembotrione_CONF40_octanol

Title:	tembotrione_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376267
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16ClF3O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tembotrione_CONF40_octanol
Cl	1.114192	-1.792015	0.522615
S	-3.184830	1.702184	0.984703
F	-2.545999	-3.361936	-3.010008
F	-3.776684	-1.682046	-2.442451
F	-4.011949	-3.568026	-1.441506
O	5.115324	0.196851	-1.521849
O	2.343883	1.005679	2.194739
O	2.671666	0.148701	-1.805743
O	-2.701670	-1.708780	0.099208
O	-3.508795	1.064661	2.257865
O	-3.223446	3.161018	0.931126
C	3.646507	0.767390	0.232294
C	5.917466	1.897531	1.559346
C	6.129810	0.787581	0.539302
C	4.612507	1.716247	2.274351
C	4.916728	0.583377	-0.299128
C	3.558746	1.194814	1.637037
C	2.532852	0.526907	-0.629082
C	1.121329	0.770803	-0.192283
C	-1.003395	-0.080379	0.662059
C	-1.526104	1.211033	0.474994
C	0.334289	-0.256573	0.314571
C	0.561086	2.015945	-0.390385
C	-0.760695	2.240716	-0.047533
C	-1.845986	-1.248110	1.124471
C	-4.283442	1.093483	-0.269194
C	-2.047065	-2.331109	-0.970832
C	-3.104955	-2.737878	-1.966341
H	5.960813	2.872323	1.058761
H	6.743630	1.886856	2.270491
H	6.317615	-0.161211	1.058118
H	6.994549	0.978887	-0.096936
H	4.526766	2.030062	3.308904
H	1.157594	2.823347	-0.794813
H	-1.178342	3.226776	-0.189241
H	-1.212482	-2.058824	1.489342
H	-2.488623	-0.958933	1.950201
H	-3.973840	1.473327	-1.240894
H	-5.275067	1.476487	-0.023862
H	-4.295723	0.009051	-0.264846
H	-1.341510	-1.667354	-1.485402
H	-1.498794	-3.225963	-0.652924
H	4.202678	0.071218	-1.941063
H	2.330918	1.375475	3.086586

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	C22	1.734680
S2	C21	1.803442
S2	O11	1.460328
S2	O10	1.460250
S2	C26	1.774746
F3	C28	1.338328
F4	C28	1.338911
F5	C28	1.336875
O6	H43	1.012150
O6	C16	1.297648
O7	H44	0.965561
O7	C17	1.350072
O8	C18	1.243720
O9	C27	1.400281
O9	C25	1.412649
C12	C18	1.428296
C12	C16	1.389148
C12	C17	1.470951
C13	H29	1.096669
C13	C15	1.499004
C13	H30	1.090132
C13	C14	1.522356
C14	H32	1.090491
C14	H31	1.097564
C14	C16	1.488701
C15	H33	1.084496
C15	C17	1.337338
C18	C19	1.497557
C19	C22	1.389904
C19	C23	1.379672
C20	C22	1.393266
C20	C21	1.405689
C20	C25	1.512409
C21	C24	1.385328
C23	H34	1.082258
C23	C24	1.383898
C24	H35	1.080197
C25	H36	1.091657
C25	H37	1.085558
C26	H39	1.090963
C26	H38	1.088272
C26	H40	1.084510
C27	H42	1.096554
C27	C28	1.508519
C27	H41	1.096887

Solvation input


CPCM Dielectric	-0.04093052Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2266.90528151	Eh
Nuclear Repulsion	3222.67501032	Eh
Electronic Energy	-5489.58029182	Eh
One Electron Energy	-9531.67921268	Eh
Two Electron Energy	4042.09892086	Eh
Potential Energy	-4526.81572499	Eh
Kinetic Energy	2259.91044348	Eh
Virial Ratio	2.00309518
Dispersion correction	-0.026454068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.23663	-21.47587	2.76076
y	19.97954	-19.71773	0.26181
z	12.51048	-12.17177	0.33871
μ [Debye]			7.10116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90528151	Eh
Final Single Point Energy	-2266.93173557
CPCM Dielectric	-0.04093052	Eh
Nuclear Repulsion	3222.67501032	Eh
Dispersion correction	-0.026454068	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License