tembotrione_CONF43_octanol

Title:	tembotrione_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376265
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_CONF43_octanol
Cl	1.494676	-1.468356	-0.935770
S	-2.953538	0.849735	1.463410
F	-5.277981	-1.180872	-1.362785
F	-5.197205	-3.160519	-2.206073
F	-4.017221	-1.568967	-3.059830
O	5.289477	1.589105	-1.502322
O	2.796672	-0.185818	2.071102
O	2.825164	1.558569	-1.634562
O	-2.508414	-1.342148	-0.819697
O	-3.441619	-0.483810	1.797182
O	-3.027172	1.868846	2.509108
C	3.947210	0.900620	0.312543
C	6.291474	1.132644	1.942019
C	6.447212	0.901123	0.445896
C	5.051194	0.466899	2.457427
C	5.174723	1.158010	-0.282693
C	3.961019	0.379664	1.687753
C	2.772460	1.144183	-0.464561
C	1.390865	0.980710	0.091443
C	-0.667941	-0.320966	0.268780
C	-1.241577	0.787151	0.912437
C	0.658761	-0.178772	-0.134082
C	0.793666	2.044262	0.736995
C	-0.523199	1.948209	1.149630
C	-1.420058	-1.604103	0.036762
C	-3.818497	1.484611	0.048815
C	-3.320116	-2.467628	-0.989081
C	-4.455696	-2.087103	-1.907746
H	6.273698	2.209568	2.148418
H	7.172108	0.742849	2.452678
H	6.713588	-0.146531	0.256549
H	7.245096	1.512131	0.022177
H	5.040816	0.075551	3.468646
H	1.352505	2.952667	0.920164
H	-0.976751	2.790181	1.652713
H	-0.767804	-2.357574	-0.409188
H	-1.754513	-2.012221	0.994754
H	-4.880577	1.496227	0.295040
H	-3.635509	0.862792	-0.820063
H	-3.475100	2.499597	-0.140722
H	-2.769922	-3.301820	-1.443555
H	-3.737352	-2.826691	-0.039819
H	4.355827	1.675287	-1.874540
H	2.854293	-0.456462	2.996184

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	1.733345
S2	O10	1.458756
S2	C21	1.799527
S2	O11	1.462017
S2	C26	1.775472
F3	C28	1.339548
F4	C28	1.338304
F5	C28	1.337170
O6	H43	1.008799
O6	C16	1.298656
O7	H44	0.965580
O7	C17	1.349974
O8	C18	1.242335
O9	C27	1.397947
O9	C25	1.409490
C12	C17	1.470642
C12	C18	1.429423
C12	C16	1.388288
C13	H29	1.096669
C13	C14	1.521920
C13	C15	1.499052
C13	H30	1.090059
C14	H31	1.097446
C14	H32	1.090636
C14	C16	1.488644
C15	H33	1.084355
C15	C17	1.337344
C18	C19	1.498222
C19	C22	1.389689
C19	C23	1.380046
C20	C22	1.393792
C20	C21	1.404021
C20	C25	1.505308
C21	C24	1.385779
C23	H34	1.082151
C23	C24	1.383339
C24	H35	1.080610
C25	H37	1.093695
C25	H36	1.091799
C26	H39	1.084017
C26	H38	1.090310
C26	H40	1.088137
C27	H42	1.097320
C27	C28	1.509399
C27	H41	1.097787

Solvation input


CPCM Dielectric	-0.04221494Eh
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	-2266.90653639	Eh
Nuclear Repulsion	3187.99550530	Eh
Electronic Energy	-5454.90204169	Eh
One Electron Energy	-9463.28416922	Eh
Two Electron Energy	4008.38212753	Eh
Potential Energy	-4526.81568562	Eh
Kinetic Energy	2259.90914923	Eh
Virial Ratio	2.00309631
Dispersion correction	-0.025791860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.72322	-27.03504	2.68818
y	12.90747	-13.13664	-0.22918
z	16.90178	-16.17944	0.72235
μ [Debye]			7.09915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90653639	Eh
Final Single Point Energy	-2266.93232825
CPCM Dielectric	-0.04221494	Eh
Nuclear Repulsion	3187.9955053	Eh
Dispersion correction	-0.025791860	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License