tefuryltrione_CONF71_water

Title:	tefuryltrione_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376339
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_CONF71_water
Cl	0.962478	-0.383798	-2.132265
S	-4.011509	-0.846523	0.298514
O	-1.687941	3.041163	0.893470
O	-2.423129	1.550647	-1.581834
O	1.735604	0.532345	1.246625
O	4.528582	-2.842608	-0.402123
O	2.080117	-3.291727	-0.157134
O	-4.606747	-0.898463	-1.035736
O	-4.483990	-1.827668	1.276728
C	-0.753080	2.566689	-0.074528
C	0.426800	3.529971	-0.025502
C	0.401020	3.986258	1.425955
C	-1.092978	4.057082	1.696900
C	-1.384485	2.507376	-1.450217
C	3.007291	-1.181475	0.283113
C	5.274093	0.502471	0.835536
C	3.929208	1.157747	0.562723
C	5.466817	-0.714178	-0.051677
C	2.795232	0.189084	0.745502
C	4.286549	-1.617660	-0.042334
C	1.907399	-2.096448	0.103917
C	-1.453438	-0.581861	-0.891949
C	-2.026234	0.268089	-2.008946
C	0.479792	-1.644723	0.168557
C	-2.225084	-1.052568	0.182161
C	-0.096823	-0.906643	-0.859478
C	-0.316211	-2.081671	1.209969
C	-1.665511	-1.782010	1.220231
C	-4.271284	0.762358	0.991163
H	-0.421099	1.569089	0.229058
H	1.359172	3.048035	-0.318200
H	0.262053	4.377040	-0.698278
H	0.897467	4.941961	1.589928
H	0.879084	3.242119	2.066239
H	-1.346664	3.881932	2.744578
H	-1.493362	5.037518	1.415884
H	-1.823774	3.481916	-1.681064
H	-0.599257	2.325258	-2.193841
H	6.079678	1.213965	0.658167
H	5.335026	0.206427	1.885189
H	3.890673	1.504273	-0.477063
H	3.767670	2.026139	1.201211
H	6.356684	-1.280394	0.226932
H	5.609469	-0.402422	-1.093601
H	-2.905202	-0.217527	-2.422340
H	-1.306567	0.343663	-2.825530
H	0.111642	-2.659434	2.018132
H	-2.269229	-2.136097	2.042500
H	-3.733056	0.843490	1.932688
H	-5.343193	0.854379	1.168865
H	-3.945271	1.523438	0.291404
H	3.665756	-3.348477	-0.381834

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	1.736512
S2	C25	1.802029
S2	C29	1.770803
S2	O9	1.463826
S2	O8	1.461927
O3	C13	1.425332
O3	C10	1.426924
O4	C14	1.418251
O4	C23	1.408867
O5	C19	1.221378
O6	C20	1.299433
O6	H52	1.000392
O7	C21	1.235585
C10	H30	1.094341
C10	C14	1.514830
C10	C11	1.523953
C11	H32	1.094210
C11	H31	1.089611
C11	C12	1.521706
C12	H33	1.089364
C12	H34	1.091903
C12	C13	1.520019
C13	H36	1.095688
C13	H35	1.092091
C14	H37	1.093615
C14	H38	1.096689
C15	C20	1.390207
C15	C19	1.461918
C15	C21	1.441891
C16	H40	1.092303
C16	H39	1.089335
C16	C17	1.520700
C16	C18	1.518066
C17	H41	1.096686
C17	H42	1.089893
C17	C19	1.502537
C18	C20	1.486405
C18	H44	1.096881
C18	H43	1.090911
C21	C24	1.498765
C22	C25	1.403822
C22	C26	1.395329
C22	C23	1.515979
C23	H45	1.085957
C23	H46	1.091074
C24	C26	1.390720
C24	C27	1.381696
C25	C28	1.386650
C27	H47	1.081663
C27	C28	1.382213
C28	H48	1.079805
C29	H49	1.087539
C29	H51	1.084062
C29	H50	1.090429

Solvation input


CPCM Dielectric	-0.05753211Eh
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	-2161.10031203	Eh
Nuclear Repulsion	3471.05620930	Eh
Electronic Energy	-5632.15652133	Eh
One Electron Energy	-9872.94301477	Eh
Two Electron Energy	4240.78649344	Eh
Potential Energy	-4315.14735363	Eh
Kinetic Energy	2154.04704161	Eh
Virial Ratio	2.00327443
Dispersion correction	-0.035090313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.28018	-5.80721	5.47297
y	28.95634	-26.40856	2.54778
z	10.07544	-9.69958	0.37586
μ [Debye]			15.37439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10031203	Eh
Final Single Point Energy	-2161.13540234
CPCM Dielectric	-0.05753211	Eh
Nuclear Repulsion	3471.0562093	Eh
Dispersion correction	-0.035090313	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License