tembotrione_CONF63_octanol

Title:	tembotrione_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376251
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_CONF63_octanol
Cl	1.283916	-0.412021	-2.143499
S	-3.140450	1.300664	0.763965
F	-4.572877	-4.076456	-0.974070
F	-4.448269	-2.573078	0.560621
F	-2.787219	-3.895476	0.223621
O	5.460077	2.023992	-0.936464
O	2.255595	-0.615937	1.270225
O	3.056521	2.344365	-1.445907
O	-2.259978	-1.420500	-0.755595
O	-3.412185	2.601344	1.371778
O	-4.022439	0.874750	-0.316174
C	3.763138	0.905210	0.263170
C	5.758649	0.283809	2.213567
C	6.186989	0.560781	0.779092
C	4.413981	-0.379808	2.244951
C	5.091946	1.203981	0.001910
C	3.489980	-0.071898	1.328811
C	2.767474	1.568435	-0.521263
C	1.306149	1.430635	-0.222744
C	-0.885020	0.500907	-0.762941
C	-1.414794	1.317296	0.248680
C	0.491667	0.583839	-0.965009
C	0.744000	2.233711	0.749201
C	-0.616893	2.176596	0.987644
C	-1.743019	-0.413064	-1.595401
C	-3.149894	0.086256	2.059202
C	-3.184710	-2.237062	-1.413747
C	-3.747470	-3.198174	-0.394650
H	5.749823	1.221475	2.782099
H	6.505874	-0.351609	2.689152
H	6.424497	-0.383373	0.272176
H	7.084338	1.179081	0.734563
H	4.197868	-1.105475	3.021259
H	1.365653	2.902463	1.330228
H	-1.041008	2.807616	1.755757
H	-2.543427	0.162759	-2.067748
H	-1.161306	-0.855577	-2.406924
H	-4.179810	-0.015758	2.403294
H	-2.523049	0.437357	2.876304
H	-2.777722	-0.861886	1.686524
H	-4.011273	-1.662165	-1.850984
H	-2.719839	-2.813947	-2.223674
H	4.624785	2.347890	-1.394013
H	2.130679	-1.225420	2.008064

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	1.734426
S2	O11	1.458084
S2	C21	1.801023
S2	O10	1.461179
S2	C26	1.775532
F3	C28	1.337312
F4	C28	1.339555
F5	C28	1.338122
O6	C16	1.299417
O6	H43	1.005969
O7	H44	0.965132
O7	C17	1.350229
O8	C18	1.241202
O9	C25	1.409769
O9	C27	1.398237
C12	C16	1.386813
C12	C18	1.430577
C12	C17	1.471376
C13	H30	1.090084
C13	C15	1.499835
C13	C14	1.522467
C13	H29	1.096597
C14	H31	1.097634
C14	C16	1.488905
C14	H32	1.090648
C15	H33	1.084413
C15	C17	1.337123
C18	C19	1.497856
C19	C22	1.389749
C19	C23	1.380442
C20	C22	1.393907
C20	C21	1.403755
C20	C25	1.504824
C21	C24	1.386041
C23	H34	1.082254
C23	C24	1.382804
C24	H35	1.080767
C25	H37	1.092143
C25	H36	1.093315
C26	H38	1.090657
C26	H39	1.088054
C26	H40	1.084608
C27	H42	1.097672
C27	H41	1.097674
C27	C28	1.509634

Solvation input


CPCM Dielectric	-0.04301556Eh
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	-2266.90654810	Eh
Nuclear Repulsion	3209.25194006	Eh
Electronic Energy	-5476.15848816	Eh
One Electron Energy	-9505.59841825	Eh
Two Electron Energy	4029.43993009	Eh
Potential Energy	-4526.80973334	Eh
Kinetic Energy	2259.90318524	Eh
Virial Ratio	2.00309897
Dispersion correction	-0.025989271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.72746	-23.09905	2.62841
y	12.04058	-13.51598	-1.47540
z	13.82557	-12.24519	1.58038
μ [Debye]			8.65068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.9065481	Eh
Final Single Point Energy	-2266.93253737
CPCM Dielectric	-0.04301556	Eh
Nuclear Repulsion	3209.25194006	Eh
Dispersion correction	-0.025989271	Eh

Report data

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