tefuryltrione_CONF445_water

Title:	tefuryltrione_CONF445_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376383
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_CONF445_water
Cl	1.131546	0.816565	-0.078053
S	-3.911214	-1.330588	0.494398
O	-1.890068	5.338100	-0.005307
O	-1.819454	1.763395	-0.768288
O	1.771330	-1.672043	2.122877
O	4.592301	-2.183190	-1.591803
O	2.136798	-2.269702	-1.926985
O	-4.446003	-2.690289	0.426300
O	-4.168253	-0.570154	1.717597
C	-1.253848	4.071069	-0.158447
C	-0.100558	4.293718	-1.132796
C	-0.608752	5.457677	-1.976309
C	-1.368182	6.273520	-0.945307
C	-2.301172	3.089537	-0.679545
C	3.078591	-1.846396	0.179746
C	5.328423	-1.946782	1.964428
C	4.084352	-1.195197	2.407840
C	5.586235	-1.718262	0.486604
C	2.874079	-1.588942	1.606334
C	4.368718	-1.932549	-0.337898
C	1.973876	-1.987016	-0.733187
C	-1.312265	-0.305673	0.226531
C	-1.786242	1.099984	0.476571
C	0.552232	-1.785153	-0.310486
C	-2.142873	-1.432333	0.205553
C	0.034805	-0.522220	-0.052894
C	-0.302818	-2.872839	-0.316710
C	-1.649362	-2.701280	-0.053073
C	-4.542578	-0.438716	-0.900894
H	-0.890574	3.746755	0.822258
H	0.804569	4.578362	-0.592480
H	0.132337	3.403508	-1.716433
H	-1.276290	5.105203	-2.765160
H	0.190515	6.028368	-2.447415
H	-0.699345	6.977514	-0.437414
H	-2.192835	6.847366	-1.373009
H	-3.194882	3.131951	-0.043117
H	-2.607096	3.374739	-1.689863
H	6.191436	-1.615704	2.540644
H	5.206712	-3.014739	2.157857
H	4.232061	-0.118892	2.258310
H	3.877413	-1.348756	3.466777
H	6.388592	-2.355346	0.111487
H	5.903988	-0.682828	0.314077
H	-1.101797	1.578700	1.184754
H	-2.767868	1.122612	0.951710
H	0.079576	-3.862974	-0.525228
H	-2.300172	-3.562886	-0.067036
H	-5.627127	-0.408639	-0.791426
H	-4.277407	-0.968523	-1.813384
H	-4.152461	0.575265	-0.927838
H	3.703423	-2.289906	-2.047010

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	1.730843
S2	C25	1.794662
S2	O9	1.463060
S2	O8	1.462677
S2	C29	1.772257
O3	C10	1.426042
O3	C13	1.425123
O4	C14	1.413711
O4	C23	1.410989
O5	C19	1.220565
O6	H52	1.004343
O6	C20	1.298109
O7	C21	1.237582
C10	C14	1.527035
C10	H30	1.094957
C10	C11	1.526108
C11	H32	1.089654
C11	H31	1.091888
C11	C12	1.524656
C12	C13	1.518321
C12	H33	1.091847
C12	H34	1.089246
C13	H36	1.091916
C13	H35	1.095858
C14	H37	1.097979
C14	H38	1.093468
C15	C21	1.440006
C15	C20	1.392769
C15	C19	1.463988
C16	C18	1.517449
C16	H40	1.092136
C16	C17	1.519607
C16	H39	1.089233
C17	H41	1.096636
C17	H42	1.089840
C17	C19	1.504064
C18	H43	1.091039
C18	C20	1.485958
C18	H44	1.096748
C21	C24	1.496829
C22	C25	1.399897
C22	C23	1.504342
C22	C26	1.392684
C23	H45	1.095060
C23	H46	1.090806
C24	C27	1.383550
C24	C26	1.388915
C25	C28	1.385881
C27	H47	1.081699
C27	C28	1.382793
C28	H48	1.079867
C29	H51	1.086773
C29	H49	1.090474
C29	H50	1.087956

Solvation input


CPCM Dielectric	-0.06169339Eh
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	-2161.10285555	Eh
Nuclear Repulsion	3312.20991797	Eh
Electronic Energy	-5473.31277352	Eh
One Electron Energy	-9554.88162186	Eh
Two Electron Energy	4081.56884834	Eh
Potential Energy	-4315.15195198	Eh
Kinetic Energy	2154.04909644	Eh
Virial Ratio	2.00327465
Dispersion correction	-0.030046322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.47850	-0.64587	3.83263
y	23.51060	-22.40466	1.10593
z	-3.52535	1.87671	-1.64864
μ [Debye]			10.97108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10285555	Eh
Final Single Point Energy	-2161.13290187
CPCM Dielectric	-0.06169339	Eh
Nuclear Repulsion	3312.20991797	Eh
Dispersion correction	-0.030046322	Eh

Report data

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