tembotrione_CONF36_water

Title:	tembotrione_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376222
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_CONF36_water
Cl	0.951978	-0.378631	-1.648749
S	-3.664561	2.033609	0.106678
F	-1.499198	-4.941856	-0.431838
F	-2.044619	-3.656852	1.211958
F	-0.086605	-3.505902	0.340340
O	5.150179	1.800055	-0.251190
O	1.393743	-0.348325	1.587234
O	2.921588	2.859039	-0.489776
O	-1.716271	-1.425925	-0.379036
O	-3.954830	3.304335	0.766451
O	-4.255317	1.813896	-1.213407
C	3.158129	0.704942	0.398686
C	4.656321	-1.713500	0.384713
C	5.391803	-0.399138	0.607199
C	3.298838	-1.659566	1.018620
C	4.533084	0.757867	0.230690
C	2.611756	-0.513683	1.017123
C	2.384643	1.814149	-0.077077
C	0.889101	1.803958	-0.088783
C	-1.264580	0.830535	-0.700847
C	-1.879964	1.880709	-0.013916
C	0.129603	0.838995	-0.740205
C	0.234679	2.841320	0.557719
C	-1.146122	2.885788	0.596566
C	-1.983614	-0.361940	-1.271854
C	-4.151975	0.730383	1.208392
C	-1.898931	-2.692898	-0.945201
C	-1.380024	-3.700436	0.050570
H	5.242549	-2.526744	0.811170
H	4.585676	-1.916988	-0.690301
H	6.328379	-0.357682	0.050625
H	5.643440	-0.288671	1.668958
H	2.884564	-2.548864	1.480055
H	0.805901	3.612235	1.057081
H	-1.634027	3.696901	1.116459
H	-3.055819	-0.205556	-1.383034
H	-1.603919	-0.580017	-2.275810
H	-3.679188	0.891755	2.174850
H	-3.871256	-0.242136	0.812262
H	-5.235984	0.785879	1.310351
H	-2.952516	-2.911304	-1.156466
H	-1.339837	-2.807766	-1.881655
H	4.450215	2.495660	-0.436188
H	1.035508	-1.208697	1.839169

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	1.727532
S2	O10	1.460925
S2	C21	1.795190
S2	O11	1.462837
S2	C26	1.774752
F3	C28	1.337177
F4	C28	1.338808
F5	C28	1.339680
O6	C16	1.303522
O6	H43	1.004012
O7	C17	1.354963
O7	H44	0.965424
O8	C18	1.245161
O9	C27	1.399689
O9	C25	1.414447
C12	C16	1.386191
C12	C18	1.433517
C12	C17	1.471745
C13	H29	1.089447
C13	C14	1.522492
C13	H30	1.096382
C13	C15	1.499169
C14	H31	1.090260
C14	C16	1.489234
C14	H32	1.096748
C15	H33	1.084157
C15	C17	1.336088
C18	C19	1.495623
C19	C22	1.390087
C19	C23	1.386489
C20	C22	1.394764
C20	C21	1.397654
C20	C25	1.505010
C21	C24	1.386144
C23	H34	1.081650
C23	C24	1.382063
C24	H35	1.079928
C25	H36	1.089238
C25	H37	1.095287
C26	H38	1.087938
C26	H40	1.090207
C26	H39	1.086975
C27	H42	1.096689
C27	H41	1.096529
C27	C28	1.508628

Solvation input


CPCM Dielectric	-0.05142003Eh
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	-2266.90148852	Eh
Nuclear Repulsion	3290.24260392	Eh
Electronic Energy	-5557.14409245	Eh
One Electron Energy	-9666.90897349	Eh
Two Electron Energy	4109.76488104	Eh
Potential Energy	-4526.79663468	Eh
Kinetic Energy	2259.89514616	Eh
Virial Ratio	2.00310030
Dispersion correction	-0.026741754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.05240	-8.18203	0.87037
y	8.06629	-10.92354	-2.85725
z	5.44305	-4.64110	0.80195
μ [Debye]			7.86092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90148852	Eh
Final Single Point Energy	-2266.92823028
CPCM Dielectric	-0.05142003	Eh
Nuclear Repulsion	3290.24260392	Eh
Dispersion correction	-0.026741754	Eh

Report data

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