tembotrione_CONF77_water

Title:	tembotrione_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376206
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_CONF77_water
Cl	0.737632	-0.708998	-2.081956
S	-3.411741	1.841487	0.601735
F	-1.933059	-3.479409	-1.867862
F	-3.538934	-3.917744	-0.512745
F	-1.519224	-4.454347	0.010043
O	5.217320	1.293905	-0.935033
O	1.647648	-0.584334	1.479492
O	2.895129	1.713009	-1.691171
O	-2.882055	-1.193439	-0.482598
O	-3.524715	3.246994	0.994527
O	-4.342006	1.364741	-0.418365
C	3.346451	0.612320	0.329765
C	5.121278	0.307101	2.535843
C	5.681531	0.203277	1.123486
C	3.729701	-0.249694	2.588174
C	4.713714	0.733516	0.125829
C	2.909760	-0.095537	1.543854
C	2.476658	1.204249	-0.635800
C	1.008841	1.314525	-0.372308
C	-1.283972	0.589109	-0.792763
C	-1.698957	1.576681	0.113016
C	0.089003	0.498133	-1.017636
C	0.558726	2.280527	0.505847
C	-0.796549	2.420658	0.741848
C	-2.248717	-0.373034	-1.445189
C	-3.582368	0.852344	2.062700
C	-2.071641	-2.173076	0.114601
C	-2.266621	-3.508287	-0.570519
H	5.143376	1.352695	2.864351
H	5.773222	-0.239306	3.216684
H	5.858082	-0.849544	0.870566
H	6.635962	0.720655	1.024658
H	3.399735	-0.784062	3.471869
H	1.264582	2.921457	1.017171
H	-1.128191	3.183313	1.431504
H	-3.034127	0.171643	-1.961385
H	-1.738514	-0.961576	-2.205855
H	-2.862282	1.181176	2.809100
H	-3.427086	-0.195498	1.823208
H	-4.596294	1.001755	2.435372
H	-1.005420	-1.922368	0.115201
H	-2.373367	-2.280489	1.159286
H	4.442752	1.575358	-1.513774
H	1.417746	-0.991373	2.324496

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	1.735126
S2	O10	1.463728
S2	C21	1.800721
S2	O11	1.460577
S2	C26	1.772551
F3	C28	1.339849
F4	C28	1.337824
F5	C28	1.338164
O6	C16	1.301185
O6	H43	1.007032
O7	H44	0.965695
O7	C17	1.354988
O8	C18	1.244091
O9	C27	1.404673
O9	C25	1.414483
C12	C16	1.387691
C12	C18	1.428018
C12	C17	1.471656
C13	H30	1.089558
C13	C15	1.499749
C13	C14	1.522963
C13	H29	1.096208
C14	H31	1.097074
C14	C16	1.487663
C14	H32	1.090131
C15	H33	1.084133
C15	C17	1.336664
C18	C19	1.495351
C19	C22	1.388901
C19	C23	1.380913
C20	C22	1.394240
C20	C21	1.402835
C20	C25	1.510666
C21	C24	1.386386
C23	H34	1.081885
C23	C24	1.382788
C24	H35	1.080396
C25	H36	1.086278
C25	H37	1.088716
C26	H38	1.088011
C26	H40	1.090529
C26	H39	1.086021
C27	H41	1.095300
C27	H42	1.092677
C27	C28	1.513339

Solvation input


CPCM Dielectric	-0.05926775Eh
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	-2266.89966477	Eh
Nuclear Repulsion	3255.18237456	Eh
Electronic Energy	-5522.08203932	Eh
One Electron Energy	-9596.45439761	Eh
Two Electron Energy	4074.37235829	Eh
Potential Energy	-4526.79279514	Eh
Kinetic Energy	2259.89313037	Eh
Virial Ratio	2.00310038
Dispersion correction	-0.027006304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.22502	-16.20468	3.02034
y	16.09376	-17.17212	-1.07836
z	23.01780	-19.05746	3.96034
μ [Debye]			12.95310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.89966477	Eh
Final Single Point Energy	-2266.92667107
CPCM Dielectric	-0.05926775	Eh
Nuclear Repulsion	3255.18237456	Eh
Dispersion correction	-0.027006304	Eh

Report data

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