tembotrione_CONF13_octanol

Title:	tembotrione_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376285
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_CONF13_octanol
Cl	0.691675	0.095705	2.289550
S	-3.608987	1.460401	-0.904593
F	-1.663293	-1.748844	-0.975621
F	-2.515720	-3.706191	-0.691829
F	-0.661272	-3.177842	0.278222
O	5.001667	1.747362	0.806247
O	1.661474	-1.196719	-0.744262
O	2.667211	2.514083	0.677821
O	-1.944488	-1.313016	1.900682
O	-3.715211	1.992536	-2.259390
O	-4.310230	0.212526	-0.610147
C	3.286914	0.385438	-0.074430
C	5.383718	-1.327795	-1.055818
C	5.642925	-0.435046	0.149115
C	3.942920	-1.733141	-1.125171
C	4.606860	0.625596	0.284514
C	2.979707	-0.920377	-0.676488
C	2.334095	1.415830	0.198589
C	0.870192	1.278540	-0.092349
C	-1.384178	0.705276	0.653547
C	-1.861605	1.301504	-0.520693
C	-0.003249	0.734343	0.839076
C	0.360362	1.831517	-1.251658
C	-1.005380	1.850433	-1.464090
C	-2.243881	0.054896	1.718561
C	-4.172702	2.717688	0.217642
C	-2.657772	-2.241888	1.135624
C	-1.867560	-2.711441	-0.068610
H	6.022689	-2.208200	-0.983843
H	5.686820	-0.808626	-1.972787
H	6.634833	0.016458	0.112308
H	5.597389	-1.031444	1.069149
H	3.684631	-2.681073	-1.584533
H	1.026226	2.259353	-1.989753
H	-1.390958	2.301472	-2.366808
H	-2.042388	0.545323	2.672532
H	-3.306459	0.185269	1.524881
H	-5.234838	2.872821	0.023271
H	-3.624609	3.639300	0.030482
H	-4.032283	2.402843	1.249762
H	-2.844652	-3.115844	1.764985
H	-3.628572	-1.867876	0.798101
H	4.186048	2.339473	0.880158
H	1.527270	-2.029511	-1.212720

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	1.730506
S2	C21	1.796099
S2	O10	1.459427
S2	C26	1.777064
S2	O11	1.461380
F3	C28	1.338278
F4	C28	1.340910
F5	C28	1.339012
O6	C16	1.298629
O6	H43	1.010590
O7	C17	1.348591
O7	H44	0.964887
O8	C18	1.243700
O9	C27	1.398889
O9	C25	1.412086
C12	C16	1.388803
C12	C18	1.429724
C12	C17	1.470375
C13	H29	1.090219
C13	C15	1.498337
C13	H30	1.096467
C13	C14	1.521858
C14	H31	1.090455
C14	H32	1.097373
C14	C16	1.488867
C15	H33	1.084574
C15	C17	1.337790
C18	C19	1.498835
C19	C22	1.388021
C19	C23	1.381922
C20	C22	1.393639
C20	C21	1.400808
C20	C25	1.515367
C21	C24	1.387243
C23	H34	1.082221
C23	C24	1.382294
C24	H35	1.080281
C25	H36	1.091411
C25	H37	1.087925
C26	H38	1.090862
C26	H39	1.088487
C26	H40	1.088171
C27	H42	1.093736
C27	H41	1.093078
C27	C28	1.514957

Solvation input


CPCM Dielectric	-0.04411148Eh
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	-2266.90302280	Eh
Nuclear Repulsion	3344.74159827	Eh
Electronic Energy	-5611.64462107	Eh
One Electron Energy	-9777.63195108	Eh
Two Electron Energy	4165.98733001	Eh
Potential Energy	-4526.80667276	Eh
Kinetic Energy	2259.90364996	Eh
Virial Ratio	2.00309720
Dispersion correction	-0.027911798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.75818	-11.01989	0.73830
y	10.66179	-10.47206	0.18974
z	-1.96056	2.75355	0.79299
μ [Debye]			2.79589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.9030228	Eh
Final Single Point Energy	-2266.9309346
CPCM Dielectric	-0.04411148	Eh
Nuclear Repulsion	3344.74159827	Eh
Dispersion correction	-0.027911798	Eh

Report data

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