tembotrione_CONF30_octanol

Title:	tembotrione_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376276
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_CONF30_octanol
Cl	1.202825	-1.268360	0.873584
S	-3.158979	1.596240	-1.041992
F	-2.655620	-3.997128	0.378061
F	-4.678287	-4.044348	1.113046
F	-3.075713	-3.355711	2.384595
O	5.192373	1.303516	1.722593
O	2.365711	0.228886	-1.901586
O	2.766615	1.722493	1.907986
O	-2.698769	-1.080674	0.829134
O	-3.209416	2.828353	-1.826307
O	-3.680409	0.383335	-1.663579
C	3.716123	0.924505	-0.081088
C	6.067039	0.710000	-1.732079
C	6.162518	0.414332	-0.243217
C	4.706619	0.368864	-2.257518
C	4.976909	0.923583	0.498967
C	3.622752	0.483013	-1.482281
C	2.614179	1.323767	0.741267
C	1.200085	1.316591	0.248385
C	-0.906300	0.138748	-0.130843
C	-1.448222	1.370274	-0.534809
C	0.423376	0.163766	0.284697
C	0.630400	2.504827	-0.160563
C	-0.696382	2.533764	-0.550553
C	-1.685529	-1.151212	-0.156320
C	-4.020656	1.898451	0.480644
C	-3.797492	-1.922682	0.640445
C	-3.543474	-3.333547	1.133130
H	6.831166	0.134334	-2.254564
H	6.304057	1.764572	-1.916357
H	7.076069	0.819730	0.192321
H	6.185838	-0.670629	-0.082123
H	4.603523	0.060705	-3.292378
H	1.219315	3.412110	-0.186906
H	-1.129101	3.471601	-0.867768
H	-2.106771	-1.305294	-1.151847
H	-1.015393	-1.988867	0.032608
H	-3.632810	2.807168	0.936184
H	-3.898164	1.057494	1.156603
H	-5.074632	2.030395	0.232687
H	-4.625141	-1.511184	1.222125
H	-4.117985	-1.973760	-0.405273
H	4.303665	1.576186	2.109493
H	2.376352	-0.005584	-2.838026

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	1.733584
S2	C21	1.798606
S2	O10	1.461436
S2	O11	1.459246
S2	C26	1.775455
F3	C28	1.341176
F4	C28	1.339195
F5	C28	1.336210
O6	C16	1.299244
O6	H43	1.006897
O7	H44	0.965406
O7	C17	1.349277
O8	C18	1.242358
O9	C27	1.397059
O9	C25	1.415186
C12	C16	1.387821
C12	C18	1.431768
C12	C17	1.472065
C13	C14	1.520936
C13	C15	1.497732
C13	H29	1.090079
C13	H30	1.096475
C14	H31	1.090237
C14	H32	1.097103
C14	C16	1.488571
C15	H33	1.084678
C15	C17	1.337457
C18	C19	1.497547
C19	C22	1.390540
C19	C23	1.379741
C20	C22	1.393319
C20	C21	1.404822
C20	C25	1.507264
C21	C24	1.385359
C23	H34	1.081978
C23	C24	1.383214
C24	H35	1.080467
C25	H36	1.091907
C25	H37	1.089239
C26	H39	1.085879
C26	H40	1.090760
C26	H38	1.087983
C27	C28	1.515851
C27	H41	1.092101
C27	H42	1.094920

Solvation input


CPCM Dielectric	-0.04129204Eh
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	-2266.90505593	Eh
Nuclear Repulsion	3196.64848322	Eh
Electronic Energy	-5463.55353916	Eh
One Electron Energy	-9480.44101411	Eh
Two Electron Energy	4016.88747495	Eh
Potential Energy	-4526.82059376	Eh
Kinetic Energy	2259.91553783	Eh
Virial Ratio	2.00309282
Dispersion correction	-0.025966909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.97685	-19.47374	1.50311
y	21.63189	-21.08618	0.54570
z	-11.65556	11.06808	-0.58748
μ [Debye]			4.33022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90505593	Eh
Final Single Point Energy	-2266.93102284
CPCM Dielectric	-0.04129204	Eh
Nuclear Repulsion	3196.64848322	Eh
Dispersion correction	-0.025966909	Eh

Report data

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