tembotrione_CONF50_octanol

Title:	tembotrione_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376261
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_CONF50_octanol
Cl	1.459388	-1.475234	-0.865642
S	-2.989295	0.967438	1.393796
F	-3.826447	-2.013576	-3.102033
F	-5.183152	-1.307529	-1.593035
F	-5.100080	-3.408691	-2.060668
O	5.279876	1.470414	-1.557781
O	2.730237	-0.095749	2.078062
O	2.818100	1.547047	-1.680483
O	-2.493269	-1.397442	-0.777684
O	-3.481398	-0.343655	1.802927
O	-3.078048	2.048352	2.373723
C	3.917112	0.880411	0.277028
C	6.281991	1.051237	1.887518
C	6.414913	0.767426	0.398390
C	5.014506	0.462614	2.428922
C	5.151939	1.069364	-0.329294
C	3.916620	0.400276	1.667570
C	2.751090	1.148801	-0.505338
C	1.363304	1.021261	0.044614
C	-0.696173	-0.268552	0.289396
C	-1.272225	0.874744	0.865083
C	0.629430	-0.147078	-0.123122
C	0.763445	2.119945	0.625676
C	-0.556153	2.048749	1.035492
C	-1.439812	-1.569236	0.145099
C	-3.834739	1.502037	-0.073489
C	-3.296609	-2.539902	-0.855504
C	-4.352805	-2.308927	-1.908739
H	6.318317	2.133500	2.061308
H	7.145958	0.633794	2.404874
H	6.622823	-0.298495	0.240250
H	7.241316	1.321543	-0.048096
H	4.990737	0.108449	3.453627
H	1.322409	3.036610	0.761375
H	-1.012271	2.919314	1.484968
H	-0.767867	-2.358731	-0.197528
H	-1.814325	-1.885813	1.121796
H	-4.900302	1.534054	0.156238
H	-3.644729	0.813508	-0.889886
H	-3.485457	2.498730	-0.336785
H	-2.715946	-3.427246	-1.140291
H	-3.793827	-2.762541	0.097203
H	4.348707	1.595630	-1.926016
H	2.783755	-0.342376	3.010087

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	1.733253
S2	O10	1.458944
S2	C21	1.799016
S2	O11	1.461680
S2	C26	1.775809
F3	C28	1.337249
F4	C28	1.338635
F5	C28	1.338276
O6	H43	1.009134
O6	C16	1.298611
O7	H44	0.965588
O7	C17	1.349833
O8	C18	1.242600
O9	C27	1.398794
O9	C25	1.410962
C12	C17	1.471101
C12	C18	1.429593
C12	C16	1.388570
C13	H29	1.096730
C13	C14	1.521749
C13	C15	1.498704
C13	H30	1.090117
C14	H31	1.097462
C14	H32	1.090567
C14	C16	1.488554
C15	H33	1.084444
C15	C17	1.337496
C18	C19	1.498220
C19	C22	1.389864
C19	C23	1.380062
C20	C22	1.393611
C20	C21	1.403701
C20	C25	1.505191
C21	C24	1.385672
C23	H34	1.082187
C23	C24	1.383603
C24	H35	1.080720
C25	H37	1.092894
C25	H36	1.091882
C26	H39	1.084749
C26	H38	1.090516
C26	H40	1.088448
C27	H42	1.097472
C27	C28	1.509372
C27	H41	1.098022

Solvation input


CPCM Dielectric	-0.04192665Eh
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	-2266.90668282	Eh
Nuclear Repulsion	3184.94693908	Eh
Electronic Energy	-5451.85362190	Eh
One Electron Energy	-9457.12705107	Eh
Two Electron Energy	4005.27342917	Eh
Potential Energy	-4526.80979280	Eh
Kinetic Energy	2259.90310998	Eh
Virial Ratio	2.00309906
Dispersion correction	-0.025656210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.10299	-26.45185	2.65114
y	13.75375	-13.97098	-0.21724
z	16.97618	-16.13171	0.84447
μ [Debye]			7.09380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90668282	Eh
Final Single Point Energy	-2266.93233903
CPCM Dielectric	-0.04192665	Eh
Nuclear Repulsion	3184.94693908	Eh
Dispersion correction	-0.025656210	Eh

Report data

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