tefuryltrione_CONF515_water

Title:	tefuryltrione_CONF515_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376368
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23ClO7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
tefuryltrione_CONF515_water
Cl	1.082390	-0.155280	1.696927
S	-3.892089	-1.003171	-0.500594
O	-0.885058	5.271334	1.174887
O	-1.217262	1.717816	0.628051
O	1.862593	-0.220654	-1.540767
O	4.492515	-3.463154	0.585229
O	2.020341	-3.717099	0.594796
O	-4.441531	-2.016292	-1.400356
O	-4.514044	-0.869239	0.816696
C	-0.816012	4.038924	0.463008
C	-1.635496	4.224149	-0.819532
C	-1.753036	5.739876	-0.937979
C	-1.791930	6.149295	0.521175
C	-1.335532	2.923409	1.351882
C	3.060680	-1.817670	-0.304966
C	5.293109	-0.057152	-0.352418
C	4.189854	0.200255	-1.360685
C	5.568874	-1.546289	-0.255266
C	2.934409	-0.585961	-1.083530
C	4.322599	-2.305851	0.022141
C	1.911111	-2.590555	0.095474
C	-1.327319	-0.615304	0.563173
C	-1.764111	0.614996	1.312298
C	0.510956	-2.090114	-0.067359
C	-2.147331	-1.359912	-0.291647
C	0.006424	-1.009932	0.646423
C	-0.341834	-2.813933	-0.883083
C	-1.668288	-2.446186	-1.006070
C	-3.938338	0.554564	-1.349005
H	0.236094	3.843565	0.225232
H	-1.158781	3.762660	-1.682875
H	-2.627969	3.777805	-0.711642
H	-2.638429	6.058557	-1.486966
H	-0.877022	6.163960	-1.432839
H	-1.469341	7.176544	0.698534
H	-2.804398	6.039315	0.928565
H	-0.757471	2.867199	2.283963
H	-2.382745	3.119846	1.621699
H	6.201291	0.467442	-0.646299
H	5.004027	0.327873	0.627988
H	4.530225	-0.087217	-2.362346
H	3.927757	1.257773	-1.413060
H	6.302795	-1.777558	0.518183
H	5.980922	-1.919764	-1.200108
H	-1.397533	0.562637	2.344204
H	-2.849168	0.699505	1.386342
H	0.030684	-3.664517	-1.437785
H	-2.314001	-3.013995	-1.659241
H	-3.467186	1.336625	-0.758589
H	-4.988455	0.800190	-1.510910
H	-3.430379	0.450967	-2.305824
H	3.589361	-3.883632	0.702592

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	C26	1.729651
S2	O9	1.462880
S2	C25	1.793071
S2	C29	1.774395
S2	O8	1.462146
O3	C13	1.421468
O3	C10	1.424912
O4	C14	1.411160
O4	C23	1.408350
O5	C19	1.221190
O6	C20	1.298187
O6	H52	1.003127
O7	C21	1.237075
C10	H30	1.096189
C10	C11	1.533222
C10	C14	1.518016
C11	C12	1.524885
C11	H31	1.088848
C11	H32	1.093557
C12	H34	1.091849
C12	H33	1.089433
C12	C13	1.516004
C13	H35	1.091220
C13	H36	1.096884
C14	H38	1.099110
C14	H37	1.098221
C15	C20	1.392034
C15	C21	1.441947
C15	C19	1.462605
C16	H40	1.092249
C16	C17	1.516586
C16	H39	1.089201
C16	C18	1.517568
C17	H41	1.096274
C17	H42	1.090771
C17	C19	1.507014
C18	C20	1.485628
C18	H44	1.096355
C18	H43	1.091031
C21	C24	1.495791
C22	C23	1.505196
C22	C25	1.399135
C22	C26	1.393389
C23	H45	1.096335
C23	H46	1.090859
C24	C26	1.389543
C24	C27	1.384403
C25	C28	1.385595
C27	H47	1.081646
C27	C28	1.381971
C28	H48	1.079808
C29	H49	1.087288
C29	H51	1.088236
C29	H50	1.090546

Solvation input


CPCM Dielectric	-0.06182247Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2161.10414528	Eh
Nuclear Repulsion	3323.19335557	Eh
Electronic Energy	-5484.29750085	Eh
One Electron Energy	-9577.06462223	Eh
Two Electron Energy	4092.76712138	Eh
Potential Energy	-4315.15887361	Eh
Kinetic Energy	2154.05472833	Eh
Virial Ratio	2.00327263
Dispersion correction	-0.029720681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.79492	1.43469	3.22961
y	32.12000	-30.42016	1.69984
z	-9.33099	8.03752	-1.29347
μ [Debye]			9.84202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10414528	Eh
Final Single Point Energy	-2161.13386596
CPCM Dielectric	-0.06182247	Eh
Nuclear Repulsion	3323.19335557	Eh
Dispersion correction	-0.029720681	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License