tembotrione_CONF80_octanol

Title:	tembotrione_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376247
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_CONF80_octanol
Cl	1.030245	-1.361563	-1.146466
S	-2.959315	1.381575	1.500241
F	-4.729795	-1.773486	-2.109527
F	-4.009929	-3.156984	-0.629748
F	-4.134207	-3.762445	-2.694704
O	5.294209	1.304039	-1.528785
O	2.508865	-0.248944	1.917947
O	2.831551	1.368693	-1.825401
O	-2.128597	-1.058917	-1.495325
O	-3.267123	0.213785	2.322911
O	-3.019340	2.698634	2.128512
C	3.805887	0.766860	0.220242
C	6.016530	1.034573	2.004344
C	6.285152	0.705171	0.541784
C	4.732049	0.408236	2.459218
C	5.079287	0.945510	-0.298240
C	3.703233	0.300998	1.612107
C	2.694145	1.057161	-0.631765
C	1.296465	1.079206	-0.096445
C	-0.890663	0.035166	0.159249
C	-1.309915	1.197840	0.815439
C	0.420603	0.025512	-0.310096
C	0.846414	2.208069	0.563287
C	-0.459397	2.274594	1.012957
C	-1.775656	-1.147831	-0.126028
C	-4.047717	1.419795	0.098595
C	-2.410008	-2.259875	-2.147519
C	-3.827221	-2.736559	-1.891133
H	5.994647	2.122907	2.138605
H	6.849168	0.672379	2.607494
H	6.538256	-0.357879	0.440205
H	7.129401	1.271861	0.147138
H	4.645100	0.049767	3.478961
H	1.516888	3.040422	0.733062
H	-0.800181	3.167386	1.516613
H	-1.229184	-2.073353	0.085176
H	-2.654671	-1.161444	0.516226
H	-5.048019	1.618662	0.486353
H	-4.050081	0.472268	-0.433839
H	-3.747419	2.225644	-0.569204
H	-2.300538	-2.079947	-3.219735
H	-1.716136	-3.063485	-1.872124
H	4.395903	1.398152	-1.972345
H	2.484284	-0.481803	2.854623

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	1.730652
S2	O11	1.460470
S2	O10	1.461255
S2	C26	1.775019
S2	C21	1.795336
F3	C28	1.337851
F4	C28	1.342100
F5	C28	1.338809
O6	C16	1.299606
O6	H43	1.006259
O7	H44	0.965500
O7	C17	1.349996
O8	C18	1.241249
O9	C25	1.416844
O9	C27	1.395295
C12	C16	1.386466
C12	C17	1.471344
C12	C18	1.430441
C13	H29	1.096803
C13	C15	1.499700
C13	H30	1.090074
C13	C14	1.523071
C14	C16	1.489132
C14	H31	1.097477
C14	H32	1.090706
C15	H33	1.084406
C15	C17	1.336996
C18	C19	1.496851
C19	C22	1.386742
C19	C23	1.382796
C20	C22	1.392766
C20	C21	1.399346
C20	C25	1.504685
C21	C24	1.386288
C23	H34	1.082206
C23	C24	1.382668
C24	H35	1.080223
C25	H36	1.095367
C25	H37	1.088735
C26	H40	1.088819
C26	H38	1.091104
C26	H39	1.086876
C27	H42	1.096854
C27	C28	1.517054
C27	H41	1.092705

Solvation input


CPCM Dielectric	-0.04330929Eh
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	-2266.90709321	Eh
Nuclear Repulsion	3193.33151122	Eh
Electronic Energy	-5460.23860443	Eh
One Electron Energy	-9473.50681026	Eh
Two Electron Energy	4013.26820583	Eh
Potential Energy	-4526.80893581	Eh
Kinetic Energy	2259.90184260	Eh
Virial Ratio	2.00309980
Dispersion correction	-0.025801327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.73518	-25.30820	2.42698
y	16.45298	-16.74359	-0.29061
z	13.47318	-13.52291	-0.04972
μ [Debye]			6.21425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90709321	Eh
Final Single Point Energy	-2266.93289454
CPCM Dielectric	-0.04330929	Eh
Nuclear Repulsion	3193.33151122	Eh
Dispersion correction	-0.025801327	Eh

Report data

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