tembotrione_CONF39_octanol

Title:	tembotrione_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376269
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_CONF39_octanol
Cl	1.072442	-1.868341	0.598459
S	-3.131475	1.743995	0.941088
F	-2.592262	-3.399514	-2.978049
F	-3.760950	-1.663995	-2.457688
F	-4.086987	-3.517106	-1.424443
O	5.168633	0.053063	-1.438035
O	2.356715	1.096694	2.180105
O	2.720829	-0.132796	-1.714781
O	-2.730830	-1.702229	0.107120
O	-3.439132	1.176946	2.251219
O	-3.146600	3.198987	0.815731
C	3.664251	0.753469	0.237633
C	5.850263	2.169319	1.400497
C	6.139003	0.951248	0.533122
C	4.565743	1.984787	2.152115
C	4.943458	0.573614	-0.269994
C	3.549371	1.322819	1.589107
C	2.564211	0.384895	-0.596453
C	1.149937	0.671499	-0.196813
C	-1.002990	-0.102911	0.658726
C	-1.490497	1.196250	0.435549
C	0.332692	-0.321993	0.329229
C	0.622989	1.924412	-0.432845
C	-0.695564	2.191527	-0.108710
C	-1.881457	-1.237662	1.135850
C	-4.264359	1.098542	-0.262814
C	-2.080479	-2.358305	-0.945239
C	-3.139027	-2.736300	-1.952272
H	5.815463	3.068244	0.773455
H	6.677834	2.315195	2.094555
H	6.381191	0.091552	1.170787
H	6.993487	1.111993	-0.125027
H	4.468003	2.398195	3.149887
H	1.243542	2.706062	-0.851291
H	-1.087333	3.183694	-0.278434
H	-1.275229	-2.053731	1.533469
H	-2.532465	-0.912525	1.941876
H	-3.967823	1.433505	-1.255112
H	-5.244800	1.507824	-0.014770
H	-4.294371	0.015481	-0.214903
H	-1.342787	-1.726607	-1.454564
H	-1.571006	-3.269449	-0.609194
H	4.268956	-0.172047	-1.838218
H	2.315086	1.559687	3.026164

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	1.735197
S2	C21	1.802333
S2	O11	1.460460
S2	O10	1.460356
S2	C26	1.774659
F3	C28	1.338291
F4	C28	1.338683
F5	C28	1.336746
O6	H43	1.010069
O6	C16	1.298459
O7	C17	1.350126
O7	H44	0.965356
O8	C18	1.242252
O9	C27	1.400304
O9	C25	1.412637
C12	C18	1.428858
C12	C16	1.387949
C12	C17	1.470999
C13	H29	1.096567
C13	C15	1.499658
C13	H30	1.089895
C13	C14	1.522960
C14	H31	1.097428
C14	C16	1.488936
C14	H32	1.090478
C15	C17	1.337233
C15	H33	1.084439
C18	C19	1.497339
C19	C22	1.389833
C19	C23	1.379557
C20	C22	1.393058
C20	C21	1.405450
C20	C25	1.512287
C21	C24	1.385176
C23	H34	1.082201
C23	C24	1.383834
C24	H35	1.080132
C25	H36	1.091596
C25	H37	1.085911
C26	H39	1.091010
C26	H38	1.088480
C26	H40	1.084536
C27	H42	1.096664
C27	C28	1.509145
C27	H41	1.096651

Solvation input


CPCM Dielectric	-0.04104659Eh
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	-2266.90548476	Eh
Nuclear Repulsion	3221.61741929	Eh
Electronic Energy	-5488.52290406	Eh
One Electron Energy	-9529.56437051	Eh
Two Electron Energy	4041.04146645	Eh
Potential Energy	-4526.81949338	Eh
Kinetic Energy	2259.91400861	Eh
Virial Ratio	2.00309369
Dispersion correction	-0.026465753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.21197	-21.54273	2.66924
y	21.05471	-20.67182	0.38289
z	11.97482	-11.68585	0.28898
μ [Debye]			6.89335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90548476	Eh
Final Single Point Energy	-2266.93195052
CPCM Dielectric	-0.04104659	Eh
Nuclear Repulsion	3221.61741929	Eh
Dispersion correction	-0.026465753	Eh

Report data

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