tefuryltrione_CONF148_water

Title:	tefuryltrione_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376430
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_CONF148_water
Cl	0.929082	-0.279579	1.854732
S	-3.922886	-0.918390	-0.660054
O	-1.954687	4.112804	-0.289654
O	-1.444569	1.631894	0.948053
O	1.702430	0.146565	-1.501130
O	4.576359	-2.950697	0.497120
O	2.146804	-3.530785	0.216277
O	-4.418194	-1.821503	-1.696682
O	-4.617666	-0.934386	0.627362
C	-1.293203	4.001866	0.968667
C	0.209487	3.986707	0.661425
C	0.274994	3.541011	-0.795473
C	-1.015160	4.114953	-1.356651
C	-1.795855	2.772863	1.694196
C	2.991304	-1.404250	-0.305354
C	4.867774	0.640358	0.234127
C	3.845365	0.929121	-0.848208
C	5.395440	-0.776277	0.082671
C	2.746639	-0.098788	-0.915250
C	4.276343	-1.753887	0.087722
C	1.927433	-2.356469	-0.096051
C	-1.425886	-0.663157	0.586496
C	-1.937751	0.430853	1.485474
C	0.492935	-1.946422	-0.204329
C	-2.184673	-1.289759	-0.407662
C	-0.079379	-1.014750	0.654240
C	-0.304491	-2.572075	-1.146892
C	-1.640945	-2.237576	-1.260479
C	-3.920782	0.728928	-1.325507
H	-1.552648	4.865445	1.591138
H	0.617264	4.993353	0.766151
H	0.768380	3.337506	1.335692
H	0.291558	2.455123	-0.877380
H	1.150818	3.925756	-1.317030
H	-0.859209	5.137753	-1.719005
H	-1.421047	3.527644	-2.183303
H	-1.353198	2.740423	2.698549
H	-2.885410	2.831900	1.824188
H	5.690783	1.351274	0.177020
H	4.411560	0.755392	1.220001
H	4.332998	0.941962	-1.829309
H	3.384113	1.910217	-0.719061
H	6.098626	-1.038151	0.874557
H	5.933861	-0.884004	-0.866226
H	-1.581716	0.268891	2.509536
H	-3.026294	0.445021	1.545629
H	0.123153	-3.306653	-1.815807
H	-2.241478	-2.714417	-2.020890
H	-4.957629	0.998650	-1.527443
H	-3.349847	0.732881	-2.252029
H	-3.488676	1.435350	-0.621211
H	3.751556	-3.512104	0.446205

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	1.731661
S2	C25	1.795272
S2	C29	1.776651
S2	O8	1.461349
S2	O9	1.463016
O3	C13	1.421689
O3	C10	1.425917
O4	C14	1.407814
O4	C23	1.405187
O5	C19	1.222222
O6	C20	1.299989
O6	H52	0.999035
O7	C21	1.234784
C10	H30	1.095696
C10	C14	1.513109
C10	C11	1.533853
C11	H32	1.090165
C11	H31	1.091140
C11	C12	1.524955
C12	H34	1.089549
C12	H33	1.089099
C12	C13	1.519483
C13	H36	1.092259
C13	H35	1.096239
C14	H38	1.098869
C14	H37	1.098054
C15	C20	1.388553
C15	C19	1.461528
C15	C21	1.443035
C16	H39	1.089039
C16	H40	1.092388
C16	C17	1.516626
C16	C18	1.519284
C17	H42	1.091779
C17	H41	1.095678
C17	C19	1.506084
C18	C20	1.485976
C18	H44	1.096316
C18	H43	1.090932
C21	C24	1.495877
C22	C25	1.398834
C22	C26	1.393301
C22	C23	1.505664
C23	H45	1.096219
C23	H46	1.090296
C24	C26	1.390215
C24	C27	1.384108
C25	C28	1.386108
C27	H47	1.081634
C27	C28	1.382353
C28	H48	1.079927
C29	H50	1.088313
C29	H51	1.087097
C29	H49	1.090220

Solvation input


CPCM Dielectric	-0.05949657Eh
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	-2161.10370360	Eh
Nuclear Repulsion	3440.27015255	Eh
Electronic Energy	-5601.37385615	Eh
One Electron Energy	-9811.48744158	Eh
Two Electron Energy	4210.11358543	Eh
Potential Energy	-4315.16789677	Eh
Kinetic Energy	2154.06419317	Eh
Virial Ratio	2.00326801
Dispersion correction	-0.033220093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.48507	-3.99318	4.49188
y	29.66797	-27.46142	2.20654
z	-4.89993	5.21446	0.31453
μ [Debye]			12.74574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.1037036	Eh
Final Single Point Energy	-2161.1369237
CPCM Dielectric	-0.05949657	Eh
Nuclear Repulsion	3440.27015255	Eh
Dispersion correction	-0.033220093	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License