tefuryltrione_CONF535_water

Title:	tefuryltrione_CONF535_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376365
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_CONF535_water
Cl	1.200557	0.797212	-0.229405
S	-3.855435	-1.382198	-0.359739
O	-2.328811	5.480277	0.249458
O	-1.748162	1.926045	0.091926
O	1.685716	-2.166994	-1.798859
O	4.669769	-1.913222	1.811471
O	2.222089	-1.862488	2.262007
O	-4.045792	-1.043501	-1.769971
O	-4.419758	-2.647285	0.107855
C	-1.952382	4.199194	0.744604
C	-0.588471	4.384607	1.408105
C	-0.014824	5.577947	0.652737
C	-1.260792	6.409401	0.407761
C	-1.925828	3.227796	-0.424781
C	3.075306	-1.888776	0.076202
C	5.198982	-1.244561	-1.699616
C	3.992132	-1.942440	-2.295457
C	5.557114	-1.882446	-0.369704
C	2.812444	-1.996806	-1.359499
C	4.386107	-1.894940	0.544529
C	2.009991	-1.809144	1.045028
C	-1.251429	-0.341700	-0.291566
C	-1.695843	0.951521	-0.921552
C	0.580188	-1.660931	0.632444
C	-2.101040	-1.411884	0.012020
C	0.086901	-0.494654	0.061171
C	-0.295370	-2.691753	0.922957
C	-1.636839	-2.571657	0.611776
C	-4.515054	-0.091694	0.666123
H	-2.706444	3.860019	1.463566
H	-0.710414	4.624620	2.465987
H	0.035281	3.493196	1.342381
H	0.438337	5.264011	-0.289623
H	0.738686	6.121969	1.220972
H	-1.461669	7.069047	1.259643
H	-1.195542	7.031164	-0.487285
H	-2.866350	3.295214	-0.987617
H	-1.110612	3.481722	-1.117397
H	6.046227	-1.307897	-2.381030
H	4.984866	-0.183647	-1.551410
H	4.249378	-2.979107	-2.541652
H	3.669982	-1.471920	-3.225260
H	6.387001	-1.372299	0.120876
H	5.870597	-2.922153	-0.520464
H	-2.659697	0.854834	-1.424918
H	-0.979813	1.231711	-1.703663
H	0.069680	-3.600275	1.382637
H	-2.307310	-3.384828	0.846487
H	-4.311431	-0.331811	1.707589
H	-5.591553	-0.066676	0.495112
H	-4.082544	0.872945	0.414450
H	3.806503	-1.933705	2.320295

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	1.730197
S2	O9	1.462036
S2	C25	1.793596
S2	O8	1.462773
S2	C29	1.775638
O3	C13	1.424428
O3	C10	1.424093
O4	C14	1.411774
O4	C23	1.406973
O5	C19	1.221277
O6	H52	1.002272
O6	C20	1.298438
O7	C21	1.236474
C10	H30	1.095699
C10	C11	1.528026
C10	C14	1.520454
C11	H31	1.091600
C11	C12	1.524373
C11	H32	1.089954
C12	H34	1.089325
C12	H33	1.091766
C12	C13	1.517816
C13	H35	1.095987
C13	H36	1.091767
C14	H37	1.098140
C14	H38	1.099442
C15	C21	1.442172
C15	C20	1.391965
C15	C19	1.463559
C16	H40	1.092405
C16	H39	1.089110
C16	C18	1.517835
C16	C17	1.516096
C17	H41	1.096114
C17	C19	1.506863
C17	H42	1.090735
C18	H44	1.096353
C18	C20	1.485677
C18	H43	1.090702
C21	C24	1.495503
C22	C25	1.399749
C22	C23	1.505592
C22	C26	1.392460
C23	H46	1.096769
C23	H45	1.091669
C24	C27	1.383327
C24	C26	1.389204
C25	C28	1.385736
C27	H47	1.081656
C27	C28	1.382315
C28	H48	1.079754
C29	H51	1.086707
C29	H50	1.090285
C29	H49	1.088012

Solvation input


CPCM Dielectric	-0.06077430Eh
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	-2161.10468625	Eh
Nuclear Repulsion	3307.24582630	Eh
Electronic Energy	-5468.35051255	Eh
One Electron Energy	-9544.92226433	Eh
Two Electron Energy	4076.57175178	Eh
Potential Energy	-4315.15568146	Eh
Kinetic Energy	2154.05099521	Eh
Virial Ratio	2.00327462
Dispersion correction	-0.029597131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.93594	-0.85476	4.08118
y	24.40896	-23.11602	1.29295
z	-0.76041	1.60411	0.84369
μ [Debye]			11.09097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10468625	Eh
Final Single Point Energy	-2161.13428338
CPCM Dielectric	-0.0607743	Eh
Nuclear Repulsion	3307.2458263	Eh
Dispersion correction	-0.029597131	Eh

Report data

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