tembotrione_CONF60_octanol

Title:	tembotrione_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376254
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_CONF60_octanol
Cl	1.108620	-0.335690	-2.147880
S	-3.251025	1.593334	0.716485
F	-3.584449	-4.560088	-0.938214
F	-3.379959	-3.318932	0.813980
F	-1.630360	-3.950362	-0.262272
O	5.385478	1.799330	-0.970382
O	1.963274	-0.608124	1.184903
O	3.031630	2.396461	-1.397686
O	-2.236759	-1.312521	-0.687129
O	-3.478866	2.922936	1.276726
O	-4.144621	1.145640	-0.345553
C	3.606377	0.783645	0.200613
C	5.574574	-0.183574	2.044371
C	5.992192	0.151283	0.619698
C	4.163662	-0.687991	2.080120
C	4.955217	0.961481	-0.076460
C	3.255189	-0.218878	1.218110
C	2.672666	1.581659	-0.531528
C	1.201088	1.533787	-0.257028
C	-1.023912	0.686543	-0.790791
C	-1.524309	1.539812	0.203185
C	0.355760	0.711166	-0.989228
C	0.666570	2.384096	0.690814
C	-0.696473	2.387710	0.923509
C	-1.897434	-0.260213	-1.565923
C	-3.316286	0.414992	2.043582
C	-2.989902	-2.319699	-1.297397
C	-2.894773	-3.539963	-0.413809
H	5.692341	0.701796	2.680698
H	6.255860	-0.934879	2.444082
H	6.112048	-0.772676	0.039760
H	6.950379	0.671072	0.588989
H	3.883278	-1.425957	2.823669
H	1.313432	3.037508	1.261468
H	-1.097524	3.052279	1.675473
H	-2.781862	0.251136	-1.946741
H	-1.363840	-0.648314	-2.436001
H	-4.337039	0.423613	2.428653
H	-2.624033	0.708966	2.829797
H	-3.069218	-0.574584	1.668911
H	-4.043408	-2.039101	-1.420145
H	-2.600384	-2.584202	-2.288913
H	4.572563	2.237908	-1.378392
H	1.791005	-1.227274	1.905348

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	1.733546
S2	O10	1.460693
S2	C21	1.802190
S2	O11	1.458379
S2	C26	1.775932
F3	C28	1.338398
F4	C28	1.338554
F5	C28	1.337958
O6	C16	1.298542
O6	H43	1.009779
O7	H44	0.965435
O7	C17	1.349689
O8	C18	1.242170
O9	C25	1.412364
O9	C27	1.397877
C12	C16	1.388440
C12	C18	1.429921
C12	C17	1.470947
C13	H30	1.090128
C13	C15	1.498795
C13	C14	1.521916
C13	H29	1.096659
C14	H32	1.090526
C14	H31	1.097449
C14	C16	1.488749
C15	H33	1.084470
C15	C17	1.337330
C18	C19	1.497726
C19	C22	1.388309
C19	C23	1.380992
C20	C22	1.394087
C20	C21	1.402303
C20	C25	1.503402
C21	C24	1.386762
C23	H34	1.082138
C23	C24	1.382768
C24	H35	1.080714
C25	H36	1.090281
C25	H37	1.091962
C26	H39	1.088011
C26	H38	1.091004
C26	H40	1.086592
C27	H42	1.097629
C27	H41	1.097122
C27	C28	1.509577

Solvation input


CPCM Dielectric	-0.04280701Eh
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	-2266.90581762	Eh
Nuclear Repulsion	3218.09115835	Eh
Electronic Energy	-5484.99697597	Eh
One Electron Energy	-9523.20394136	Eh
Two Electron Energy	4038.20696539	Eh
Potential Energy	-4526.81854406	Eh
Kinetic Energy	2259.91272644	Eh
Virial Ratio	2.00309441
Dispersion correction	-0.025552555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.01964	-17.96445	2.05519
y	12.57970	-14.12564	-1.54594
z	13.79099	-12.15429	1.63670
μ [Debye]			7.74833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90581762	Eh
Final Single Point Energy	-2266.93137017
CPCM Dielectric	-0.04280701	Eh
Nuclear Repulsion	3218.09115835	Eh
Dispersion correction	-0.025552555	Eh

Report data

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