tembotrione_CONF14_octanol

Title:	tembotrione_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376284
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_CONF14_octanol
Cl	0.677834	0.151476	2.301689
S	-3.580337	1.409341	-0.991724
F	-1.684302	-1.745571	-0.970875
F	-2.539303	-3.695272	-0.650984
F	-0.684769	-3.150570	0.311264
O	5.022710	1.739732	0.796585
O	1.663417	-1.191770	-0.733488
O	2.681508	2.509764	0.709108
O	-1.962875	-1.263074	1.904675
O	-3.668782	1.890352	-2.367018
O	-4.267596	0.161909	-0.666420
C	3.295977	0.394844	-0.087664
C	5.375913	-1.282110	-1.152995
C	5.657323	-0.423557	0.071715
C	3.937121	-1.698772	-1.194885
C	4.621006	0.630024	0.254401
C	2.980570	-0.902767	-0.704215
C	2.346465	1.422431	0.208352
C	0.885417	1.291854	-0.097999
C	-1.377569	0.729274	0.628391
C	-1.839102	1.291226	-0.568676
C	0.000319	0.767218	0.833047
C	0.391008	1.819164	-1.275777
C	-0.971470	1.825236	-1.510095
C	-2.249014	0.104285	1.698389
C	-4.183787	2.699795	0.069201
C	-2.680060	-2.198196	1.150469
C	-1.890564	-2.689840	-0.045435
H	6.023805	-2.158460	-1.124119
H	5.650807	-0.732350	-2.061102
H	6.647157	0.031821	0.028959
H	5.630793	-1.046483	0.974775
H	3.674522	-2.642711	-1.659933
H	1.066367	2.234351	-2.012416
H	-1.345280	2.252546	-2.429132
H	-2.045748	0.608104	2.644962
H	-3.309758	0.242913	1.500432
H	-5.244967	2.828860	-0.147940
H	-3.648139	3.621802	-0.148492
H	-4.054392	2.431279	1.115562
H	-2.872839	-3.062046	1.791530
H	-3.647908	-1.823244	0.806920
H	4.209298	2.327392	0.902638
H	1.522012	-2.016349	-1.214088

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	1.730628
S2	C21	1.795778
S2	O10	1.459667
S2	C26	1.776228
S2	O11	1.460902
F3	C28	1.338143
F4	C28	1.341061
F5	C28	1.339197
O6	C16	1.298762
O6	H43	1.009074
O7	C17	1.348804
O7	H44	0.964833
O8	C18	1.243102
O9	C27	1.399155
O9	C25	1.412126
C12	C16	1.388532
C12	C18	1.430082
C12	C17	1.470854
C13	H29	1.090223
C13	C15	1.498494
C13	H30	1.096568
C13	C14	1.521913
C14	H31	1.090398
C14	H32	1.097387
C14	C16	1.489080
C15	H33	1.084550
C15	C17	1.337674
C18	C19	1.498520
C19	C22	1.387620
C19	C23	1.381903
C20	C22	1.393520
C20	C21	1.400633
C20	C25	1.514900
C21	C24	1.387163
C23	H34	1.082186
C23	C24	1.382493
C24	H35	1.080258
C25	H36	1.091399
C25	H37	1.087926
C26	H39	1.088304
C26	H40	1.087987
C26	H38	1.090830
C27	H42	1.093318
C27	H41	1.092868
C27	C28	1.514993

Solvation input


CPCM Dielectric	-0.04425143Eh
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	-2266.90325345	Eh
Nuclear Repulsion	3346.26619167	Eh
Electronic Energy	-5613.16944513	Eh
One Electron Energy	-9780.72791234	Eh
Two Electron Energy	4167.55846721	Eh
Potential Energy	-4526.81296855	Eh
Kinetic Energy	2259.90971509	Eh
Virial Ratio	2.00309461
Dispersion correction	-0.027946559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.78796	-11.09300	0.69496
y	10.74337	-10.45561	0.28776
z	-2.75618	3.45773	0.70154
μ [Debye]			2.61439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90325345	Eh
Final Single Point Energy	-2266.93120001
CPCM Dielectric	-0.04425143	Eh
Nuclear Repulsion	3346.26619167	Eh
Dispersion correction	-0.027946559	Eh

Report data

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