tefuryltrione_CONF70_water

Title:	tefuryltrione_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376340
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_CONF70_water
Cl	0.987875	-0.376737	-2.093454
S	-4.021002	-0.847983	0.268136
O	-1.590266	2.903106	0.947078
O	-2.375078	1.580394	-1.559922
O	1.700359	0.448195	1.396005
O	4.537541	-2.820046	-0.373332
O	2.084663	-3.313256	-0.124579
O	-4.600756	-0.901505	-1.072801
O	-4.506471	-1.826044	1.242883
C	-0.659061	2.534182	-0.068543
C	0.480859	3.542598	0.014562
C	0.456877	3.926220	1.487660
C	-1.033784	3.915081	1.781669
C	-1.327846	2.527184	-1.427169
C	2.984332	-1.193921	0.328791
C	4.967250	0.770051	-0.171880
C	3.918979	1.106505	0.871481
C	5.424755	-0.668135	-0.004309
C	2.766582	0.138215	0.883945
C	4.268014	-1.600455	-0.014645
C	1.895871	-2.120764	0.132228
C	-1.446138	-0.578124	-0.887861
C	-1.999125	0.295121	-1.997605
C	0.465998	-1.674991	0.176831
C	-2.233769	-1.061173	0.169277
C	-0.091893	-0.914310	-0.844540
C	-0.346318	-2.126798	1.199174
C	-1.692409	-1.814983	1.200063
C	-4.287156	0.762374	0.955699
H	-0.274635	1.537644	0.165709
H	1.428269	3.112392	-0.309461
H	0.276100	4.414485	-0.613987
H	0.912684	4.894384	1.691579
H	0.977088	3.174676	2.084822
H	-1.263236	3.686761	2.824560
H	-1.483801	4.885681	1.545125
H	-1.772494	3.509438	-1.609423
H	-0.565694	2.370685	-2.199952
H	4.556075	0.909196	-1.174119
H	5.820005	1.441186	-0.079671
H	3.518225	2.112518	0.734080
H	4.367236	1.083191	1.871419
H	5.946189	-0.793643	0.951951
H	6.126551	-0.967586	-0.784029
H	-2.885569	-0.169909	-2.419013
H	-1.276671	0.365749	-2.811809
H	0.068178	-2.721654	2.001928
H	-2.309458	-2.179410	2.007912
H	-3.944997	1.523336	0.263475
H	-3.767349	0.840502	1.907858
H	-5.361957	0.857634	1.112625
H	3.694891	-3.352872	-0.324498

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	1.736280
S2	C25	1.802616
S2	C29	1.771110
S2	O9	1.463699
S2	O8	1.461879
O3	C13	1.424889
O3	C10	1.426441
O4	C14	1.418002
O4	C23	1.408841
O5	C19	1.222753
O6	C20	1.299501
O6	H52	0.998172
O7	C21	1.234354
C10	H30	1.093501
C10	C14	1.514327
C10	C11	1.524214
C11	H32	1.094160
C11	H31	1.089795
C11	C12	1.522419
C12	H34	1.091806
C12	H33	1.089350
C12	C13	1.519419
C13	H36	1.095688
C13	H35	1.091971
C14	H37	1.093504
C14	H38	1.096614
C15	C19	1.459520
C15	C21	1.443060
C15	C20	1.389625
C16	H39	1.092204
C16	H40	1.089089
C16	C17	1.516798
C16	C18	1.518476
C17	H41	1.091579
C17	H42	1.096063
C17	C19	1.505244
C18	H43	1.096394
C18	C20	1.485724
C18	H44	1.090941
C21	C24	1.498412
C22	C25	1.404008
C22	C26	1.396022
C22	C23	1.516537
C23	H45	1.086103
C23	H46	1.090805
C24	C27	1.381728
C24	C26	1.390351
C25	C28	1.387018
C27	H47	1.081700
C27	C28	1.381735
C28	H48	1.079897
C29	H50	1.087617
C29	H49	1.084117
C29	H51	1.090366

Solvation input


CPCM Dielectric	-0.05825527Eh
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	-2161.10036189	Eh
Nuclear Repulsion	3480.69015464	Eh
Electronic Energy	-5641.79051653	Eh
One Electron Energy	-9892.32898903	Eh
Two Electron Energy	4250.53847250	Eh
Potential Energy	-4315.15203940	Eh
Kinetic Energy	2154.05167752	Eh
Virial Ratio	2.00327229
Dispersion correction	-0.035331230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.02336	-5.59290	5.43046
y	29.27450	-26.67275	2.60175
z	9.49773	-9.04071	0.45703
μ [Debye]			15.34958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10036189	Eh
Final Single Point Energy	-2161.13569312
CPCM Dielectric	-0.05825527	Eh
Nuclear Repulsion	3480.69015464	Eh
Dispersion correction	-0.035331230	Eh

Report data

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