tembotrione_CONF80_water

Title:	tembotrione_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376204
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_CONF80_water
Cl	1.041073	-1.345434	-1.125924
S	-2.975444	1.380249	1.490369
F	-4.702398	-1.764228	-2.093479
F	-3.982356	-3.166625	-0.632008
F	-4.124377	-3.751142	-2.700762
O	5.279265	1.293453	-1.534856
O	2.500065	-0.202747	1.956184
O	2.819437	1.394120	-1.811261
O	-2.102061	-1.057574	-1.508311
O	-3.279654	0.216683	2.324067
O	-3.048391	2.697552	2.120825
C	3.798573	0.779148	0.229183
C	6.037625	1.005149	1.988748
C	6.280484	0.666209	0.524297
C	4.743579	0.412432	2.459528
C	5.071803	0.933115	-0.301274
C	3.703681	0.322482	1.624811
C	2.686714	1.081238	-0.614534
C	1.289170	1.098873	-0.080572
C	-0.894366	0.044453	0.163595
C	-1.321899	1.205542	0.817095
C	0.420324	0.039915	-0.295545
C	0.830240	2.226913	0.573935
C	-0.477808	2.286772	1.017986
C	-1.771549	-1.141193	-0.132240
C	-4.059957	1.406149	0.087557
C	-2.387088	-2.266441	-2.152094
C	-3.805031	-2.734931	-1.890155
H	6.044582	2.093099	2.121073
H	6.867128	0.622502	2.582123
H	6.503098	-0.403112	0.422766
H	7.134139	1.209419	0.118501
H	4.656708	0.062699	3.482069
H	1.495226	3.062959	0.744430
H	-0.823356	3.179273	1.518058
H	-1.227539	-2.064856	0.090271
H	-2.661925	-1.154854	0.493124
H	-5.063868	1.590742	0.470772
H	-4.045516	0.460341	-0.444412
H	-3.765349	2.215929	-0.575659
H	-2.277998	-2.095466	-3.224332
H	-1.696357	-3.068248	-1.867750
H	4.375591	1.408566	-1.964377
H	2.499044	-0.438601	2.892823

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	1.730332
S2	O11	1.462219
S2	O10	1.463380
S2	C21	1.793887
S2	C26	1.773336
F3	C28	1.337487
F4	C28	1.341916
F5	C28	1.338563
O6	C16	1.301771
O6	H43	1.007157
O7	H44	0.965878
O7	C17	1.354387
O8	C18	1.244052
O9	C25	1.417675
O9	C27	1.398948
C12	C16	1.387878
C12	C17	1.471505
C12	C18	1.428057
C13	H29	1.095990
C13	C15	1.499167
C13	H30	1.089306
C13	C14	1.522655
C14	C16	1.487856
C14	H31	1.096956
C14	H32	1.090172
C15	H33	1.084182
C15	C17	1.336500
C18	C19	1.496180
C19	C22	1.386542
C19	C23	1.382559
C20	C22	1.392566
C20	C21	1.399276
C20	C25	1.504236
C21	C24	1.386328
C23	H34	1.081780
C23	C24	1.382662
C24	H35	1.079830
C25	H36	1.094811
C25	H37	1.088134
C26	H39	1.085243
C26	H38	1.090305
C26	H40	1.087379
C27	H42	1.095835
C27	C28	1.516132
C27	H41	1.091250

Solvation input


CPCM Dielectric	-0.05269387Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2266.90267544	Eh
Nuclear Repulsion	3194.24634833	Eh
Electronic Energy	-5461.14902377	Eh
One Electron Energy	-9475.47573567	Eh
Two Electron Energy	4014.32671189	Eh
Potential Energy	-4526.80199557	Eh
Kinetic Energy	2259.89932012	Eh
Virial Ratio	2.00309897
Dispersion correction	-0.025805692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.66331	-25.09453	2.56878
y	16.23417	-16.58456	-0.35039
z	13.33340	-13.39901	-0.06561
μ [Debye]			6.59189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90267544	Eh
Final Single Point Energy	-2266.92848114
CPCM Dielectric	-0.05269387	Eh
Nuclear Repulsion	3194.24634833	Eh
Dispersion correction	-0.025805692	Eh

Report data

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