tembotrione_CONF11_octanol

Title:	tembotrione_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376290
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_CONF11_octanol
Cl	1.225367	-0.663226	-1.409450
S	-3.379620	1.696138	0.597885
F	-3.660138	-4.539313	-0.779366
F	-1.690536	-4.121552	0.000708
F	-2.220300	-3.484142	-1.981233
O	5.324455	1.842918	-0.807719
O	1.840826	0.248487	1.914950
O	3.005568	2.641605	-1.199525
O	-2.197116	-1.394581	0.089447
O	-3.743232	3.105227	0.729524
O	-4.192718	0.867163	-0.286343
C	3.470841	0.941329	0.343985
C	5.164937	-1.233267	1.075216
C	5.795158	0.112738	0.744460
C	3.834155	-1.039649	1.737602
C	4.823336	1.004728	0.052307
C	3.049980	-0.019307	1.375574
C	2.587692	1.792924	-0.396012
C	1.102026	1.722989	-0.227101
C	-1.031251	0.567090	-0.516134
C	-1.639233	1.648150	0.138058
C	0.353682	0.636347	-0.664345
C	0.452577	2.801470	0.342594
C	-0.914727	2.758920	0.543036
C	-1.801163	-0.620489	-1.028180
C	-3.381466	0.978552	2.221848
C	-3.217657	-2.318300	-0.153259
C	-2.689501	-3.617671	-0.731202
H	5.837156	-1.789339	1.728806
H	5.066457	-1.829283	0.159865
H	6.692389	0.001640	0.134507
H	6.097179	0.619997	1.669352
H	3.512475	-1.733993	2.506065
H	1.016266	3.666497	0.666558
H	-1.399836	3.597138	1.022638
H	-2.664652	-0.288042	-1.606024
H	-1.173915	-1.195326	-1.706942
H	-3.008221	-0.041255	2.177263
H	-4.413760	0.984225	2.575082
H	-2.762486	1.579709	2.885344
H	-3.689558	-2.544449	0.805969
H	-3.993181	-1.927582	-0.821489
H	4.562530	2.389475	-1.168123
H	1.594264	-0.450873	2.533146

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	1.733178
S2	O10	1.461189
S2	C21	1.800747
S2	O11	1.459516
S2	C26	1.775440
F3	C28	1.339358
F4	C28	1.336981
F5	C28	1.341848
O6	C16	1.301279
O6	H43	1.004562
O7	C17	1.350812
O7	H44	0.965434
O8	C18	1.241174
O9	C27	1.397736
O9	C25	1.416011
C12	C16	1.385041
C12	C18	1.432746
C12	C17	1.471095
C13	C14	1.522599
C13	H30	1.096723
C13	C15	1.499074
C13	H29	1.090080
C14	H31	1.090600
C14	C16	1.489685
C14	H32	1.097248
C15	C17	1.336822
C15	H33	1.084494
C18	C19	1.496872
C19	C22	1.389961
C19	C23	1.381831
C20	C22	1.394562
C20	C21	1.402248
C20	C25	1.505091
C21	C24	1.386624
C23	H34	1.082114
C23	C24	1.382573
C24	H35	1.080721
C25	H37	1.088391
C25	H36	1.090889
C26	H38	1.086879
C26	H40	1.088464
C26	H39	1.091072
C27	C28	1.517014
C27	H41	1.092681
C27	H42	1.095732

Solvation input


CPCM Dielectric	-0.04150623Eh
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	-2266.90549518	Eh
Nuclear Repulsion	3237.17024533	Eh
Electronic Energy	-5504.07574050	Eh
One Electron Energy	-9561.18265251	Eh
Two Electron Energy	4057.10691201	Eh
Potential Energy	-4526.80884248	Eh
Kinetic Energy	2259.90334730	Eh
Virial Ratio	2.00309843
Dispersion correction	-0.026424663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.17093	-14.70103	1.46990
y	13.38462	-14.53452	-1.14990
z	17.26508	-14.58724	2.67783
μ [Debye]			8.29641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90549518	Eh
Final Single Point Energy	-2266.93191984
CPCM Dielectric	-0.04150623	Eh
Nuclear Repulsion	3237.17024533	Eh
Dispersion correction	-0.026424663	Eh

Report data

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