tembotrione_CONF41_water

Title:	tembotrione_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376218
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_CONF41_water
Cl	0.709208	-0.692468	1.321254
S	-3.557694	2.142106	-0.696556
F	-0.648168	-3.933918	-0.172705
F	-2.394611	-4.821253	0.728936
F	-1.285717	-3.298550	1.776542
O	5.049354	1.586340	1.115352
O	1.733679	0.001089	-1.812049
O	2.787219	2.581144	1.201867
O	-1.933465	-1.434961	-0.289023
O	-4.352529	1.843937	0.495960
O	-3.697659	3.474297	-1.281542
C	3.243684	0.707227	-0.126139
C	4.804930	-1.649058	-0.467287
C	5.517938	-0.329106	-0.207305
C	3.571862	-1.421196	-1.288959
C	4.565472	0.700312	0.292194
C	2.849595	-0.311279	-1.110899
C	2.369541	1.684344	0.444795
C	0.901789	1.713605	0.160008
C	-1.335886	0.749891	0.307163
C	-1.816776	1.899103	-0.329828
C	0.038551	0.690133	0.531353
C	0.377714	2.847219	-0.437932
C	-0.977143	2.939287	-0.695493
C	-2.185306	-0.433030	0.681811
C	-3.920623	0.954558	-1.965245
C	-2.626180	-2.634307	-0.075128
C	-1.730063	-3.669082	0.569605
H	4.561124	-2.128053	0.488176
H	5.485218	-2.325994	-0.982790
H	5.946908	0.052648	-1.141715
H	6.340549	-0.443303	0.498947
H	3.273026	-2.159210	-2.024537
H	1.031850	3.659384	-0.725513
H	-1.362693	3.822049	-1.183602
H	-1.924405	-0.760369	1.691537
H	-3.245824	-0.187144	0.708384
H	-3.784932	-0.059772	-1.598952
H	-3.269138	1.137704	-2.817151
H	-4.961173	1.104143	-2.254211
H	-3.518797	-2.503339	0.544665
H	-2.953518	-3.024563	-1.041348
H	4.298292	2.218731	1.338970
H	1.491144	-0.740934	-2.380300

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	1.727805
S2	C21	1.795643
S2	O10	1.463818
S2	O11	1.461688
S2	C26	1.775263
F3	C28	1.338529
F4	C28	1.339593
F5	C28	1.338445
O6	C16	1.302604
O6	H43	1.006984
O7	C17	1.354420
O7	H44	0.965573
O8	C18	1.245738
O9	C27	1.401441
O9	C25	1.417677
C12	C16	1.386425
C12	C18	1.429982
C12	C17	1.470514
C13	C14	1.522578
C13	H29	1.096261
C13	C15	1.499174
C13	H30	1.089393
C14	H32	1.090193
C14	C16	1.488755
C14	H31	1.096756
C15	H33	1.083994
C15	C17	1.336148
C18	C19	1.495412
C19	C22	1.389450
C19	C23	1.384654
C20	C22	1.393883
C20	C21	1.399179
C20	C25	1.503721
C21	C24	1.385885
C23	H34	1.081762
C23	C24	1.382191
C24	H35	1.079893
C25	H36	1.093054
C25	H37	1.088974
C26	H38	1.086944
C26	H40	1.090239
C26	H39	1.087989
C27	C28	1.513098
C27	H41	1.094560
C27	H42	1.092260

Solvation input


CPCM Dielectric	-0.05453728Eh
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	-2266.90189497	Eh
Nuclear Repulsion	3272.41082329	Eh
Electronic Energy	-5539.31271826	Eh
One Electron Energy	-9631.78254344	Eh
Two Electron Energy	4092.46982518	Eh
Potential Energy	-4526.81146942	Eh
Kinetic Energy	2259.90957444	Eh
Virial Ratio	2.00309407
Dispersion correction	-0.026317899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.26302	-9.51769	0.74533
y	10.08772	-12.52517	-2.43744
z	-14.23181	11.81641	-2.41540
μ [Debye]			8.92559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90189497	Eh
Final Single Point Energy	-2266.92821287
CPCM Dielectric	-0.05453728	Eh
Nuclear Repulsion	3272.41082329	Eh
Dispersion correction	-0.026317899	Eh

Report data

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