tefuryltrione_CONF500_water

Title:	tefuryltrione_CONF500_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376373
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_CONF500_water
Cl	0.955790	0.118415	-1.581218
S	-3.996894	-1.351710	0.332143
O	-1.836346	5.271294	-0.437885
O	-1.594049	1.668843	-0.386780
O	1.613747	-0.295338	1.695447
O	4.595588	-2.997417	-0.715179
O	2.153241	-3.419060	-0.913753
O	-4.604501	-1.124731	-0.979057
O	-4.480346	-2.495592	1.102984
C	-1.472119	3.988798	0.066789
C	0.045192	4.013727	0.278933
C	0.355664	5.506641	0.328635
C	-0.669635	6.057962	-0.642540
C	-1.931900	2.931469	-0.919785
C	2.995021	-1.621633	0.334595
C	5.074477	0.272262	0.740909
C	3.904393	0.317868	1.704443
C	5.472114	-1.170161	0.483826
C	2.732156	-0.518249	1.258469
C	4.306360	-1.963253	0.014271
C	1.931150	-2.403542	-0.243863
C	-1.445597	-0.655358	-0.606869
C	-1.968636	0.608589	-1.234576
C	0.488643	-2.043467	-0.072070
C	-2.224238	-1.548878	0.138091
C	-0.083176	-0.933965	-0.682388
C	-0.322460	-2.916084	0.631547
C	-1.676819	-2.665124	0.749541
C	-4.183979	0.098488	1.337630
H	-1.990712	3.837479	1.020992
H	0.343348	3.484389	1.182870
H	0.562434	3.547057	-0.563565
H	1.378299	5.741905	0.036039
H	0.189556	5.907309	1.330690
H	-0.921025	7.105241	-0.466034
H	-0.315661	5.967584	-1.676578
H	-3.015388	3.003849	-1.084092
H	-1.438357	3.087792	-1.889627
H	4.803716	0.750429	-0.203010
H	5.921221	0.823418	1.147543
H	3.553878	1.337530	1.869184
H	4.215658	-0.067967	2.682158
H	5.840341	-1.633613	1.406730
H	6.275262	-1.250384	-0.249954
H	-3.049908	0.583046	-1.376849
H	-1.538441	0.729808	-2.235463
H	0.102533	-3.791005	1.104649
H	-2.290999	-3.347592	1.318015
H	-3.740887	0.966466	0.856631
H	-3.707612	-0.076906	2.300029
H	-5.253266	0.259247	1.474887
H	3.735986	-3.454997	-0.956059

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	1.730563
S2	C25	1.794113
S2	O8	1.462857
S2	C29	1.774564
S2	O9	1.461639
O3	C10	1.425536
O3	C13	1.421951
O4	C23	1.408266
O4	C14	1.411546
O5	C19	1.221261
O6	C20	1.298170
O6	H52	1.003154
O7	C21	1.236670
C10	C11	1.532273
C10	H30	1.096512
C10	C14	1.517456
C11	H32	1.093217
C11	C12	1.525666
C11	H31	1.089127
C12	H33	1.089378
C12	H34	1.091898
C12	C13	1.516039
C13	H35	1.091396
C13	H36	1.096677
C14	H38	1.099370
C14	H37	1.098263
C15	C20	1.392452
C15	C19	1.462907
C15	C21	1.441463
C16	H40	1.089082
C16	H39	1.092217
C16	C17	1.516435
C16	C18	1.518154
C17	H41	1.090739
C17	H42	1.096212
C17	C19	1.507357
C18	C20	1.486089
C18	H43	1.096417
C18	H44	1.090832
C21	C24	1.496661
C22	C23	1.505041
C22	C25	1.399866
C22	C26	1.392665
C23	H46	1.096146
C23	H45	1.090891
C24	C27	1.383628
C24	C26	1.389410
C25	C28	1.385476
C27	C28	1.382459
C27	H47	1.081634
C28	H48	1.079881
C29	H50	1.088072
C29	H51	1.089981
C29	H49	1.086773

Solvation input


CPCM Dielectric	-0.06142975Eh
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	-2161.10487552	Eh
Nuclear Repulsion	3335.64512836	Eh
Electronic Energy	-5496.75000388	Eh
One Electron Energy	-9601.87432716	Eh
Two Electron Energy	4105.12432328	Eh
Potential Energy	-4315.15168726	Eh
Kinetic Energy	2154.04681175	Eh
Virial Ratio	2.00327665
Dispersion correction	-0.029901182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.51801	-4.05969	4.45832
y	31.05269	-29.26837	1.78433
z	8.90176	-7.81690	1.08486
μ [Debye]			12.51364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10487552	Eh
Final Single Point Energy	-2161.1347767
CPCM Dielectric	-0.06142975	Eh
Nuclear Repulsion	3335.64512836	Eh
Dispersion correction	-0.029901182	Eh

Report data

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