tembotrione_CONF113_octanol

Title:	tembotrione_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376289
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_CONF113_octanol
Cl	1.216302	-1.740336	-0.262689
S	-3.164720	1.388946	1.010603
F	-3.648113	-3.808504	-2.024691
F	-4.728160	-2.042385	-2.633250
F	-4.489880	-2.509577	-0.539080
O	5.191833	0.744814	-1.669368
O	2.427150	0.518495	2.133877
O	2.742844	0.801865	-1.947413
O	-1.712233	-2.199670	-0.739982
O	-3.404808	2.828636	0.961850
O	-4.052989	0.526536	0.234677
C	3.726741	0.822448	0.178451
C	6.017492	1.490667	1.764992
C	6.209603	0.714376	0.470140
C	4.706663	1.140225	2.402682
C	4.994186	0.777567	-0.386468
C	3.645305	0.836889	1.647243
C	2.608709	0.831424	-0.712266
C	1.196928	0.923169	-0.223204
C	-0.919136	-0.168519	0.313862
C	-1.459824	1.108854	0.514970
C	0.424757	-0.216480	-0.055137
C	0.622537	2.165339	-0.028161
C	-0.702955	2.260403	0.351146
C	-1.672345	-1.472976	0.469000
C	-3.213021	0.893984	2.714451
C	-2.584193	-1.717354	-1.724541
C	-3.867758	-2.520949	-1.725555
H	6.082217	2.566764	1.563467
H	6.841523	1.259897	2.440239
H	6.381288	-0.345819	0.695404
H	7.077320	1.065643	-0.089204
H	4.623262	1.151290	3.484004
H	1.211557	3.063527	-0.159535
H	-1.135236	3.237226	0.512322
H	-1.140566	-2.102658	1.184524
H	-2.668788	-1.322208	0.877606
H	-2.510437	1.498627	3.284837
H	-2.969600	-0.161115	2.819812
H	-4.227999	1.071246	3.072393
H	-2.826120	-0.657308	-1.612978
H	-2.107318	-1.838255	-2.701036
H	4.282947	0.752798	-2.108014
H	2.430064	0.590596	3.096536

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	1.729670
S2	C26	1.774942
S2	C21	1.797435
S2	O10	1.460386
S2	O11	1.461107
F3	C28	1.339972
F4	C28	1.339114
F5	C28	1.339734
O6	H43	1.009231
O6	C16	1.298449
O7	H44	0.965360
O7	C17	1.349848
O8	C18	1.242761
O9	C25	1.411139
O9	C27	1.400821
C12	C18	1.429494
C12	C16	1.388368
C12	C17	1.471119
C13	H30	1.090064
C13	C15	1.499243
C13	H29	1.096716
C13	C14	1.521899
C14	H31	1.097376
C14	C16	1.488291
C14	H32	1.090499
C15	C17	1.337603
C15	H33	1.084590
C18	C19	1.496905
C19	C22	1.386829
C19	C23	1.382372
C20	C22	1.394456
C20	C21	1.401595
C20	C25	1.514265
C21	C24	1.387715
C23	H34	1.082102
C23	C24	1.381970
C24	H35	1.080291
C25	H36	1.091450
C25	H37	1.087469
C26	H39	1.087929
C26	H40	1.090745
C26	H38	1.088374
C27	H41	1.093011
C27	H42	1.093421
C27	C28	1.514366

Solvation input


CPCM Dielectric	-0.04665850Eh
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	-2266.90472396	Eh
Nuclear Repulsion	3217.47424889	Eh
Electronic Energy	-5484.37897285	Eh
One Electron Energy	-9522.14318900	Eh
Two Electron Energy	4037.76421616	Eh
Potential Energy	-4526.81057796	Eh
Kinetic Energy	2259.90585399	Eh
Virial Ratio	2.00309697
Dispersion correction	-0.026253825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.22098	-26.09834	3.12265
y	19.81009	-18.84846	0.96163
z	20.56793	-17.02560	3.54232
μ [Debye]			12.24918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90472396	Eh
Final Single Point Energy	-2266.93097779
CPCM Dielectric	-0.0466585	Eh
Nuclear Repulsion	3217.47424889	Eh
Dispersion correction	-0.026253825	Eh

Report data

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