tembotrione_CONF20_water

Title:	tembotrione_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376228
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_CONF20_water
Cl	1.296300	-1.386717	0.384586
S	-3.447198	1.448229	0.974001
F	-3.785851	-2.017166	-2.385188
F	-3.623873	-3.825666	-1.238253
F	-2.322681	-3.505601	-2.927899
O	4.957293	1.035430	-1.591046
O	2.401436	1.258413	2.342531
O	2.536775	1.540564	-1.738447
O	-2.541319	-1.737451	0.119224
O	-3.914703	0.460328	1.943299
O	-3.665735	2.857832	1.298326
C	3.534570	0.930817	0.290162
C	5.590802	-0.544757	1.595051
C	5.970578	0.394244	0.457953
C	4.436273	0.013703	2.372637
C	4.770722	0.801287	-0.323150
C	3.476984	0.695662	1.739628
C	2.410906	1.244428	-0.535313
C	1.001258	1.234221	-0.030929
C	-0.995751	0.036464	0.721749
C	-1.685631	1.256111	0.644454
C	0.355069	0.069613	0.372047
C	0.280744	2.412697	-0.091543
C	-1.055938	2.429421	0.258514
C	-1.665799	-1.260996	1.119479
C	-4.202646	1.133305	-0.597859
C	-1.874295	-2.257529	-1.001457
C	-2.910216	-2.901662	-1.888740
H	6.454278	-0.683174	2.244558
H	5.351770	-1.534235	1.188326
H	6.708305	-0.053862	-0.208142
H	6.419063	1.309246	0.863448
H	4.388103	-0.138709	3.444884
H	0.762478	3.328375	-0.406957
H	-1.595716	3.363809	0.211167
H	-0.917127	-2.016807	1.361157
H	-2.259635	-1.116974	2.015565
H	-4.007150	0.111333	-0.904214
H	-3.807730	1.831250	-1.332697
H	-5.274924	1.289758	-0.477990
H	-1.352348	-1.486821	-1.581149
H	-1.142268	-3.022896	-0.718522
H	4.071059	1.323601	-1.968229
H	2.396489	1.024745	3.279346

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	1.734062
S2	C21	1.802395
S2	O11	1.462849
S2	O10	1.460838
S2	C26	1.772180
F3	C28	1.339974
F4	C28	1.336497
F5	C28	1.337831
O6	C16	1.302763
O6	H43	1.005346
O7	H44	0.965530
O7	C17	1.355354
O8	C18	1.245420
O9	C27	1.404040
O9	C25	1.412110
C12	C16	1.386002
C12	C18	1.429119
C12	C17	1.469546
C13	C15	1.499818
C13	H29	1.089316
C13	H30	1.096188
C13	C14	1.522808
C14	C16	1.488442
C14	H31	1.090286
C14	H32	1.096719
C15	C17	1.336415
C15	H33	1.084096
C18	C19	1.497202
C19	C23	1.382614
C19	C22	1.391496
C20	C21	1.403370
C20	C25	1.513458
C20	C22	1.395745
C21	C24	1.386405
C23	H34	1.081675
C23	C24	1.381860
C24	H35	1.080131
C25	H36	1.090948
C25	H37	1.084598
C26	H38	1.084665
C26	H40	1.090241
C26	H39	1.087691
C27	H42	1.096222
C27	C28	1.508413
C27	H41	1.096568

Solvation input


CPCM Dielectric	-0.05200465Eh
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	-2266.90060067	Eh
Nuclear Repulsion	3235.25861879	Eh
Electronic Energy	-5502.15921947	Eh
One Electron Energy	-9556.67819038	Eh
Two Electron Energy	4054.51897092	Eh
Potential Energy	-4526.79261998	Eh
Kinetic Energy	2259.89201930	Eh
Virial Ratio	2.00310129
Dispersion correction	-0.026714551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.24564	-19.99050	3.25515
y	14.41386	-14.76255	-0.34869
z	11.47389	-11.35246	0.12143
μ [Debye]			8.32698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90060067	Eh
Final Single Point Energy	-2266.92731523
CPCM Dielectric	-0.05200465	Eh
Nuclear Repulsion	3235.25861879	Eh
Dispersion correction	-0.026714551	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License