tembotrione_CONF26_octanol

Title:	tembotrione_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376278
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_CONF26_octanol
Cl	1.222790	-1.492760	-1.041713
S	-2.988288	1.328994	1.235065
F	-3.095057	-3.779075	-1.379067
F	-3.721610	-2.548285	-3.027108
F	-5.197219	-3.454372	-1.738881
O	5.376293	1.202427	-1.443379
O	2.429791	-0.109179	1.977696
O	2.942456	1.287015	-1.844463
O	-2.837183	-0.880192	-0.992666
O	-3.517457	0.044196	1.681354
O	-2.913565	2.395461	2.232349
C	3.814966	0.762541	0.267048
C	5.973880	1.067461	2.116872
C	6.279616	0.660919	0.681926
C	4.652779	0.510460	2.555399
C	5.110942	0.897867	-0.209109
C	3.651410	0.381347	1.678509
C	2.745313	1.010128	-0.649415
C	1.319242	1.026841	-0.196175
C	-0.854465	-0.065812	0.003540
C	-1.327336	1.124376	0.578976
C	0.488053	-0.072910	-0.369637
C	0.806454	2.190503	0.339670
C	-0.516657	2.237081	0.737710
C	-1.727826	-1.275490	-0.211460
C	-3.941070	1.954946	-0.127729
C	-3.999631	-1.642914	-0.853536
C	-3.996625	-2.859215	-1.756535
H	5.988231	2.160747	2.201305
H	6.771805	0.703947	2.764324
H	6.498204	-0.413522	0.639361
H	7.155265	1.180033	0.290877
H	4.514328	0.222727	3.591685
H	1.441404	3.056956	0.470562
H	-0.898982	3.146413	1.178822
H	-1.162558	-2.056333	-0.718003
H	-2.039894	-1.685347	0.752873
H	-3.881943	1.284805	-0.978856
H	-3.557061	2.936599	-0.399584
H	-4.973379	2.045070	0.212140
H	-4.169465	-1.975820	0.175415
H	-4.842796	-1.009948	-1.141862
H	4.490690	1.297926	-1.919004
H	2.369322	-0.281492	2.925775

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	1.734214
S2	O11	1.462023
S2	O10	1.459418
S2	C21	1.797521
S2	C26	1.776743
F3	C28	1.342181
F4	C28	1.336662
F5	C28	1.340130
O6	C16	1.298688
O6	H43	1.009768
O7	H44	0.965506
O7	C17	1.349993
O8	C18	1.242446
O9	C27	1.397279
O9	C25	1.413229
C12	C16	1.387297
C12	C17	1.471150
C12	C18	1.430161
C13	H29	1.096635
C13	C15	1.499288
C13	H30	1.089964
C13	C14	1.522439
C14	C16	1.488585
C14	H31	1.097277
C14	H32	1.090486
C15	H33	1.084365
C15	C17	1.337291
C18	C19	1.496457
C19	C22	1.389394
C19	C23	1.379924
C20	C22	1.393437
C20	C21	1.404023
C20	C25	1.507417
C21	C24	1.385824
C23	H34	1.082144
C23	C24	1.382472
C24	H35	1.080572
C25	H37	1.093301
C25	H36	1.088958
C26	H38	1.084897
C26	H40	1.090548
C26	H39	1.088582
C27	H41	1.094719
C27	C28	1.514861
C27	H42	1.093026

Solvation input


CPCM Dielectric	-0.04199043Eh
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	-2266.90560973	Eh
Nuclear Repulsion	3190.42342963	Eh
Electronic Energy	-5457.32903936	Eh
One Electron Energy	-9468.00698007	Eh
Two Electron Energy	4010.67794071	Eh
Potential Energy	-4526.81944312	Eh
Kinetic Energy	2259.91383339	Eh
Virial Ratio	2.00309382
Dispersion correction	-0.025969823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.98208	-21.56510	1.41698
y	21.72454	-20.78279	0.94176
z	17.07831	-16.16895	0.90936
μ [Debye]			4.90355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90560973	Eh
Final Single Point Energy	-2266.93157955
CPCM Dielectric	-0.04199043	Eh
Nuclear Repulsion	3190.42342963	Eh
Dispersion correction	-0.025969823	Eh

Report data

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