tembotrione_CONF34_octanol

Title:	tembotrione_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376273
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_CONF34_octanol
Cl	1.079172	-0.454141	-1.596644
S	-3.571460	1.857431	0.256622
F	-2.714725	-4.902416	-0.533743
F	-3.290227	-3.358731	0.855471
F	-1.222219	-3.902882	0.658494
O	5.221322	1.938285	-0.508287
O	1.676310	-0.197720	1.702481
O	2.927666	2.859789	-0.710448
O	-1.749969	-1.511454	-0.526003
O	-3.861672	3.078185	1.002974
O	-4.233862	1.677835	-1.033046
C	3.331352	0.815011	0.353793
C	4.967833	-1.509701	0.521310
C	5.633104	-0.140314	0.553577
C	3.636650	-1.458256	1.209772
C	4.689920	0.921867	0.105044
C	2.880439	-0.360042	1.113937
C	2.474679	1.838145	-0.168080
C	0.981305	1.760618	-0.088764
C	-1.160610	0.750104	-0.687199
C	-1.787486	1.765811	0.043966
C	0.233813	0.772314	-0.718704
C	0.316070	2.775112	0.579430
C	-1.063578	2.772224	0.663886
C	-1.883838	-0.382515	-1.364318
C	-3.952428	0.480267	1.309956
C	-2.189898	-2.694312	-1.129243
C	-2.353135	-3.716831	-0.030496
H	5.620172	-2.234369	1.008355
H	4.863906	-1.842717	-0.518503
H	6.535669	-0.112149	-0.058209
H	5.934603	0.103247	1.579986
H	3.295871	-2.315007	1.780342
H	0.878182	3.563944	1.061689
H	-1.560738	3.556554	1.215812
H	-2.934629	-0.155516	-1.544809
H	-1.438811	-0.563410	-2.348994
H	-5.032979	0.483149	1.458195
H	-3.447616	0.612506	2.264969
H	-3.647568	-0.457954	0.853740
H	-3.154296	-2.573180	-1.637846
H	-1.470292	-3.069664	-1.868053
H	4.476438	2.578299	-0.720625
H	1.397195	-1.024803	2.114569

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	1.729047
S2	O10	1.459967
S2	C21	1.798939
S2	O11	1.460916
S2	C26	1.775170
F3	C28	1.337766
F4	C28	1.338400
F5	C28	1.337271
O6	C16	1.300642
O6	H43	1.004767
O7	C17	1.350059
O7	H44	0.965292
O8	C18	1.242222
O9	C25	1.412514
O9	C27	1.398781
C12	C16	1.385280
C12	C18	1.432844
C12	C17	1.470337
C13	C14	1.522776
C13	H29	1.089909
C13	H30	1.096773
C13	C15	1.499558
C14	H31	1.090733
C14	C16	1.489633
C14	H32	1.097150
C15	C17	1.336830
C15	H33	1.084298
C18	C19	1.497487
C19	C22	1.390077
C19	C23	1.384998
C20	C22	1.394956
C20	C21	1.399727
C20	C25	1.504784
C21	C24	1.386077
C23	H34	1.082035
C23	C24	1.382234
C24	H35	1.080261
C25	H36	1.090077
C25	H37	1.095609
C26	H39	1.088289
C26	H38	1.090676
C26	H40	1.086891
C27	H41	1.097002
C27	H42	1.097525
C27	C28	1.509780

Solvation input


CPCM Dielectric	-0.04273697Eh
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	-2266.90770235	Eh
Nuclear Repulsion	3245.10671893	Eh
Electronic Energy	-5512.01442128	Eh
One Electron Energy	-9576.59185676	Eh
Two Electron Energy	4064.57743548	Eh
Potential Energy	-4526.81358201	Eh
Kinetic Energy	2259.90587966	Eh
Virial Ratio	2.00309828
Dispersion correction	-0.025900999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.68036	-14.16244	1.51792
y	9.02461	-11.45097	-2.42636
z	5.55511	-4.80164	0.75347
μ [Debye]			7.52261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90770235	Eh
Final Single Point Energy	-2266.93360335
CPCM Dielectric	-0.04273697	Eh
Nuclear Repulsion	3245.10671893	Eh
Dispersion correction	-0.025900999	Eh

Report data

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