tefuryltrione_CONF195_water

Title:	tefuryltrione_CONF195_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376423
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_CONF195_water
Cl	1.093882	-0.459394	2.066869
S	-3.797263	-0.665506	-0.555160
O	-1.026080	4.646784	1.171737
O	-1.714726	1.871780	0.957279
O	1.931832	0.075013	-1.271868
O	4.500265	-3.423186	0.513836
O	2.021410	-3.632769	0.504081
O	-4.323655	-1.639113	-1.512016
O	-4.451188	-0.594549	0.751145
C	-0.513252	3.787651	0.156043
C	-1.426285	3.969201	-1.067212
C	-2.667157	4.645032	-0.492918
C	-2.073654	5.448286	0.648633
C	-0.421857	2.375139	0.687726
C	3.101847	-1.693691	-0.260065
C	5.473086	-0.369560	-1.210656
C	4.245752	0.471009	-0.906310
C	5.621370	-1.479093	-0.186308
C	2.992677	-0.358469	-0.850658
C	4.355394	-2.230290	0.021153
C	1.938192	-2.477302	0.072793
C	-1.267376	-0.501212	0.704490
C	-1.743193	0.620811	1.606153
C	0.553257	-1.931252	-0.082933
C	-2.052508	-1.046421	-0.326682
C	0.031468	-0.995797	0.804335
C	-0.252291	-2.438837	-1.081793
C	-1.558112	-1.999874	-1.201978
C	-3.848513	0.926017	-1.333331
H	0.513255	4.084203	-0.090866
H	-0.944539	4.624119	-1.794506
H	-1.642268	3.028367	-1.573802
H	-3.382591	3.911746	-0.117889
H	-3.182756	5.275069	-1.216595
H	-1.683075	6.406549	0.284308
H	-2.783586	5.659535	1.450351
H	0.100200	1.766187	-0.059355
H	0.188818	2.367974	1.599341
H	5.391492	-0.798036	-2.211154
H	6.365199	0.254420	-1.202901
H	4.112366	1.268764	-1.636783
H	4.357254	0.946274	0.075605
H	5.897275	-1.057988	0.788010
H	6.413292	-2.178621	-0.457717
H	-1.145666	0.644764	2.520343
H	-2.770744	0.454015	1.914705
H	0.135029	-3.174779	-1.773654
H	-2.178347	-2.412570	-1.983506
H	-3.451726	1.682173	-0.664021
H	-4.894813	1.136510	-1.557802
H	-3.272083	0.890525	-2.255717
H	3.586812	-3.820094	0.636504

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	1.735063
S2	O9	1.462561
S2	C25	1.800408
S2	C29	1.772321
S2	O8	1.463070
O3	C10	1.425741
O3	C13	1.418962
O4	C14	1.413343
O4	C23	1.409529
O5	C19	1.220949
O6	C20	1.298740
O6	H52	1.003484
O7	C21	1.236139
C10	C14	1.512028
C10	C11	1.537187
C10	H30	1.096642
C11	H32	1.090161
C11	H31	1.090850
C11	C12	1.525229
C12	H34	1.089265
C12	H33	1.090963
C12	C13	1.516773
C13	H36	1.091504
C13	H35	1.097065
C14	H38	1.097277
C14	H37	1.096128
C15	C20	1.392265
C15	C21	1.441851
C15	C19	1.464082
C16	H39	1.091442
C16	H40	1.088704
C16	C17	1.518398
C16	C18	1.517347
C17	C19	1.503771
C17	H41	1.089860
C17	H42	1.096570
C18	C20	1.486618
C18	H44	1.090937
C18	H43	1.096699
C21	C24	1.496819
C22	C23	1.516026
C22	C25	1.406059
C22	C26	1.393406
C23	H45	1.092408
C23	H46	1.085765
C24	C26	1.390893
C24	C27	1.379953
C25	C28	1.385512
C27	H47	1.081804
C27	C28	1.382860
C28	H48	1.079720
C29	H49	1.084983
C29	H51	1.088268
C29	H50	1.090614

Solvation input


CPCM Dielectric	-0.05904881Eh
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	-2161.10227348	Eh
Nuclear Repulsion	3387.11433172	Eh
Electronic Energy	-5548.21660520	Eh
One Electron Energy	-9704.58589414	Eh
Two Electron Energy	4156.36928894	Eh
Potential Energy	-4315.15348857	Eh
Kinetic Energy	2154.05121509	Eh
Virial Ratio	2.00327339
Dispersion correction	-0.032488647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.97994	0.36060	4.34054
y	29.31286	-27.83392	1.47894
z	-12.05433	10.33933	-1.71500
μ [Debye]			12.44411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10227348	Eh
Final Single Point Energy	-2161.13476213
CPCM Dielectric	-0.05904881	Eh
Nuclear Repulsion	3387.11433172	Eh
Dispersion correction	-0.032488647	Eh

Report data

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