tembotrione_CONF84_octanol

Title:	tembotrione_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376245
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_CONF84_octanol
Cl	1.099488	-1.261122	-1.023688
S	-3.070156	1.404984	1.408548
F	-3.909445	-3.194079	-0.430485
F	-3.995969	-3.976851	-2.435579
F	-4.637742	-1.957807	-2.030193
O	5.205753	1.342497	-1.617447
O	2.443202	-0.050778	1.940957
O	2.756371	1.687359	-1.765683
O	-2.051867	-1.147396	-1.434401
O	-3.380164	0.243818	2.238903
O	-3.200415	2.726421	2.014024
C	3.754891	0.830657	0.174720
C	6.110306	0.650300	1.811427
C	6.220346	0.419386	0.311662
C	4.771889	0.208956	2.319878
C	5.011032	0.903174	-0.409991
C	3.684023	0.307001	1.548387
C	2.633889	1.251912	-0.609362
C	1.234926	1.231415	-0.074564
C	-0.905847	0.095656	0.189009
C	-1.390791	1.263322	0.788381
C	0.413814	0.127988	-0.253673
C	0.718730	2.366251	0.523052
C	-0.595116	2.386631	0.953804
C	-1.726604	-1.141137	-0.054090
C	-4.083590	1.379208	-0.050045
C	-2.308289	-2.395272	-2.002139
C	-3.718684	-2.879764	-1.721194
H	6.286572	1.708870	2.037454
H	6.906520	0.098520	2.311764
H	6.295892	-0.656149	0.107020
H	7.113333	0.885509	-0.105874
H	4.689236	-0.168230	3.333420
H	1.344093	3.238590	0.660813
H	-0.988213	3.281984	1.413119
H	-1.142271	-2.026773	0.217843
H	-2.618907	-1.162006	0.567794
H	-3.809121	2.215656	-0.689884
H	-5.118266	1.488563	0.276988
H	-3.971347	0.443616	-0.591289
H	-2.194778	-2.289027	-3.083386
H	-1.601331	-3.164639	-1.668575
H	4.307635	1.591877	-1.993849
H	2.461055	-0.320654	2.867667

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	1.729942
S2	O11	1.459371
S2	O10	1.460788
S2	C21	1.795812
S2	C26	1.776290
F3	C28	1.342056
F4	C28	1.338220
F5	C28	1.337966
O6	H43	1.005229
O6	C16	1.299566
O7	H44	0.965372
O7	C17	1.349724
O8	C18	1.241650
O9	C25	1.418130
O9	C27	1.394731
C12	C18	1.431393
C12	C16	1.387457
C12	C17	1.471801
C13	C14	1.521422
C13	C15	1.498221
C13	H30	1.090300
C13	H29	1.096690
C14	H31	1.097434
C14	H32	1.090428
C14	C16	1.489051
C15	H33	1.084605
C15	C17	1.337260
C18	C19	1.497841
C19	C22	1.387031
C19	C23	1.382554
C20	C22	1.392307
C20	C21	1.399236
C20	C25	1.504126
C21	C24	1.386466
C23	H34	1.082142
C23	C24	1.382807
C24	H35	1.080348
C25	H36	1.095328
C25	H37	1.087833
C26	H40	1.086681
C26	H39	1.090625
C26	H38	1.088289
C27	H42	1.096805
C27	C28	1.517523
C27	H41	1.092368

Solvation input


CPCM Dielectric	-0.04297973Eh
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	-2266.90700479	Eh
Nuclear Repulsion	3199.35494863	Eh
Electronic Energy	-5466.26195342	Eh
One Electron Energy	-9485.57246267	Eh
Two Electron Energy	4019.31050925	Eh
Potential Energy	-4526.81988017	Eh
Kinetic Energy	2259.91287538	Eh
Virial Ratio	2.00309487
Dispersion correction	-0.025853197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.43759	-24.86453	2.57306
y	15.19925	-15.74327	-0.54402
z	11.57488	-11.72874	-0.15386
μ [Debye]			6.69621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90700479	Eh
Final Single Point Energy	-2266.93285799
CPCM Dielectric	-0.04297973	Eh
Nuclear Repulsion	3199.35494863	Eh
Dispersion correction	-0.025853197	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License