tembotrione_CONF99_water

Title:	tembotrione_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376198
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_CONF99_water
Cl	0.955909	-0.934696	-1.764601
S	-3.088940	1.707048	0.892860
F	-4.205084	-2.587141	-1.575376
F	-3.907070	-3.286738	0.435365
F	-3.630429	-4.635270	-1.227118
O	5.430291	1.510241	-1.236873
O	2.279227	-0.427253	1.661766
O	2.999051	1.634630	-1.793391
O	-1.671658	-1.808520	-0.252343
O	-3.125889	2.898518	1.739825
O	-3.942572	1.703417	-0.295385
C	3.751713	0.793029	0.262640
C	5.744293	0.822385	2.303687
C	6.178168	0.667967	0.852008
C	4.420944	0.154726	2.531140
C	5.074847	1.014707	-0.085014
C	3.496591	0.159711	1.565806
C	2.737991	1.207487	-0.656447
C	1.297916	1.242512	-0.250072
C	-0.988952	0.421914	-0.459046
C	-1.380988	1.454021	0.400530
C	0.370673	0.342270	-0.754829
C	0.868021	2.251765	0.592551
C	-0.470499	2.361753	0.919433
C	-1.916330	-0.630865	-1.003310
C	-3.482522	0.310266	1.914684
C	-1.960612	-3.018268	-0.892828
C	-3.432519	-3.377034	-0.813346
H	5.701240	1.886155	2.564796
H	6.505191	0.383301	2.948054
H	6.447754	-0.376641	0.653331
H	7.057553	1.271647	0.626285
H	4.221613	-0.330277	3.479939
H	1.581075	2.956131	1.000186
H	-0.787294	3.151485	1.584225
H	-2.958356	-0.324411	-0.937700
H	-1.708614	-0.788666	-2.066857
H	-2.798270	0.283799	2.760604
H	-3.421959	-0.618508	1.353731
H	-4.503908	0.455049	2.268644
H	-1.656625	-3.018757	-1.945713
H	-1.394618	-3.799385	-0.381260
H	4.594203	1.661387	-1.767289
H	2.158346	-0.777011	2.553673

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	1.729966
S2	C21	1.795414
S2	O11	1.463088
S2	O10	1.462298
S2	C26	1.774833
F3	C28	1.342191
F4	C28	1.338892
F5	C28	1.339229
O6	C16	1.303332
O6	H43	1.001613
O7	H44	0.965630
O7	C17	1.354884
O8	C18	1.242274
O9	C27	1.399002
O9	C25	1.417987
C12	C17	1.471197
C12	C16	1.385889
C12	C18	1.429730
C13	H29	1.096193
C13	C15	1.499585
C13	H30	1.089481
C13	C14	1.522979
C14	H31	1.096975
C14	C16	1.488474
C14	H32	1.090274
C15	H33	1.084057
C15	C17	1.336534
C18	C19	1.496724
C19	C22	1.387442
C19	C23	1.383262
C20	C22	1.393704
C20	C21	1.399217
C20	C25	1.504858
C21	C24	1.386444
C23	H34	1.082009
C23	C24	1.382239
C24	H35	1.079807
C25	H36	1.088135
C25	H37	1.095070
C26	H40	1.090632
C26	H38	1.088339
C26	H39	1.086719
C27	H42	1.091877
C27	C28	1.517083
C27	H41	1.095890

Solvation input


CPCM Dielectric	-0.05418049Eh
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	-2266.90290024	Eh
Nuclear Repulsion	3200.88368129	Eh
Electronic Energy	-5467.78658153	Eh
One Electron Energy	-9488.54685888	Eh
Two Electron Energy	4020.76027735	Eh
Potential Energy	-4526.77466929	Eh
Kinetic Energy	2259.87176905	Eh
Virial Ratio	2.00311130
Dispersion correction	-0.025816052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.41722	-24.41126	3.00596
y	13.25352	-15.14781	-1.89430
z	18.06393	-15.70857	2.35536
μ [Debye]			10.83531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90290024	Eh
Final Single Point Energy	-2266.92871629
CPCM Dielectric	-0.05418049	Eh
Nuclear Repulsion	3200.88368129	Eh
Dispersion correction	-0.025816052	Eh

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