tefuryltrione_CONF498_water

Title:	tefuryltrione_CONF498_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376374
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_CONF498_water
Cl	0.629990	-0.179156	2.077195
S	-4.063769	-1.200493	-0.643802
O	-0.882546	4.057827	-1.203655
O	-1.631638	1.664533	1.396163
O	1.469856	0.362626	-1.289808
O	4.532932	-2.527497	0.767733
O	2.146952	-3.231325	0.581149
O	-4.392621	0.216552	-0.796655
O	-4.403703	-2.089905	-1.753188
C	-0.959374	3.553269	0.128319
C	0.477994	3.514388	0.667119
C	1.244589	4.384400	-0.324152
C	0.480121	4.112718	-1.603568
C	-1.638156	2.194690	0.086759
C	2.871851	-1.109637	-0.114685
C	4.980895	0.706697	-0.850604
C	3.578543	1.258278	-0.650917
C	5.275674	-0.379524	0.167397
C	2.542184	0.174315	-0.736361
C	4.182321	-1.382045	0.264428
C	1.863563	-2.104504	0.159456
C	-1.630374	-0.653948	0.660534
C	-2.260669	0.415136	1.532530
C	0.407955	-1.811237	-0.024903
C	-2.305082	-1.381681	-0.328636
C	-0.272153	-0.929749	0.805680
C	-0.297366	-2.512535	-0.985989
C	-1.656212	-2.308410	-1.131074
C	-4.850086	-1.845013	0.810891
H	-1.572825	4.246183	0.714649
H	0.540853	3.876128	1.692338
H	0.872439	2.496220	0.654680
H	2.299009	4.119460	-0.398075
H	1.178791	5.440976	-0.056168
H	0.587480	4.892260	-2.359384
H	0.798863	3.161875	-2.049592
H	-2.663326	2.296436	-0.288526
H	-1.093610	1.542832	-0.608977
H	5.079460	0.303547	-1.860645
H	5.714242	1.506016	-0.753883
H	3.345465	2.036569	-1.377816
H	3.494567	1.706877	0.346393
H	5.382373	0.059922	1.166529
H	6.214624	-0.891436	-0.048130
H	-2.162163	0.125153	2.580546
H	-3.327738	0.512529	1.334467
H	0.212036	-3.217341	-1.629197
H	-2.194374	-2.873580	-1.877366
H	-5.926478	-1.777043	0.649957
H	-4.576381	-1.269532	1.691993
H	-4.560163	-2.885926	0.938630
H	3.718598	-3.108654	0.811681

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	1.730319
S2	C25	1.795867
S2	O9	1.461967
S2	C29	1.774777
S2	O8	1.462711
O3	C13	1.421198
O3	C10	1.426407
O4	C23	1.405443
O4	C14	1.412674
O5	C19	1.221332
O6	C20	1.299348
O6	H52	1.001406
O7	C21	1.236066
C10	C11	1.535527
C10	C14	1.519279
C10	H30	1.095552
C11	H31	1.088982
C11	H32	1.091974
C11	C12	1.525519
C12	C13	1.514968
C12	H33	1.089706
C12	H34	1.092015
C13	H36	1.097559
C13	H35	1.091086
C14	H38	1.097952
C14	H37	1.096433
C15	C20	1.391138
C15	C19	1.464136
C15	C21	1.442761
C16	C17	1.520101
C16	H40	1.089065
C16	H39	1.091983
C16	C18	1.517596
C17	H41	1.090158
C17	H42	1.096777
C17	C19	1.502104
C18	C20	1.486568
C18	H44	1.090932
C18	H43	1.096705
C21	C24	1.496258
C22	C23	1.516769
C22	C25	1.401172
C22	C26	1.393520
C23	H45	1.091848
C23	H46	1.089656
C24	C26	1.389041
C24	C27	1.383106
C25	C28	1.386999
C27	C28	1.381730
C27	H47	1.081646
C28	H48	1.079809
C29	H51	1.088059
C29	H49	1.090477
C29	H50	1.087398

Solvation input


CPCM Dielectric	-0.06319129Eh
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	-2161.10139813	Eh
Nuclear Repulsion	3450.62182856	Eh
Electronic Energy	-5611.72322669	Eh
One Electron Energy	-9832.13631218	Eh
Two Electron Energy	4220.41308549	Eh
Potential Energy	-4315.14627986	Eh
Kinetic Energy	2154.04488174	Eh
Virial Ratio	2.00327594
Dispersion correction	-0.034606360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.99923	-6.50489	3.49434
y	21.18807	-21.91978	-0.73171
z	-3.38679	5.54425	2.15746
μ [Debye]			10.60283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10139813	Eh
Final Single Point Energy	-2161.13600449
CPCM Dielectric	-0.06319129	Eh
Nuclear Repulsion	3450.62182856	Eh
Dispersion correction	-0.034606360	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License