tefuryltrione_CONF33_gas

Title:	tefuryltrione_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376596
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_CONF33_gas
Cl	0.914044	-0.295830	-2.168112
S	-4.035802	-0.861490	0.310510
O	-1.662577	2.570213	0.996565
O	-2.634323	1.540032	-1.526114
O	1.784967	0.697001	1.008083
O	4.502346	-2.861959	-0.362794
O	2.078109	-3.232589	-0.109186
O	-4.595706	-0.920996	-1.029132
O	-4.449370	-1.847268	1.299581
C	-0.862556	2.590509	-0.163381
C	-0.001389	3.839179	-0.000785
C	0.281232	3.837867	1.504625
C	-0.860384	2.978760	2.085172
C	-1.744435	2.620650	-1.394102
C	3.022257	-1.111035	0.171101
C	5.138532	0.709442	-0.374262
C	4.078865	1.160346	0.614864
C	5.500910	-0.744333	-0.122515
C	2.849483	0.275734	0.609971
C	4.285680	-1.610403	-0.101992
C	1.900562	-2.024783	0.059319
C	-1.477107	-0.505113	-0.877030
C	-2.091591	0.331048	-1.983902
C	0.477611	-1.571330	0.135649
C	-2.232690	-0.991909	0.200019
C	-0.120016	-0.825018	-0.872917
C	-0.303612	-2.030105	1.178823
C	-1.653531	-1.736885	1.214039
C	-4.367129	0.738375	1.017777
H	-0.201476	1.716317	-0.184971
H	0.906564	3.802197	-0.602396
H	-0.561994	4.730669	-0.296141
H	0.297837	4.844815	1.920514
H	1.245581	3.377031	1.713897
H	-0.454348	2.109648	2.613529
H	-1.493003	3.531387	2.782779
H	-2.368543	3.518092	-1.361378
H	-1.098446	2.702477	-2.280371
H	4.765366	0.820561	-1.395518
H	6.027946	1.335301	-0.295169
H	3.757871	2.185901	0.428184
H	4.487238	1.146732	1.632207
H	6.010455	-0.850379	0.842663
H	6.191030	-1.130385	-0.874975
H	-2.906584	-0.228543	-2.437756
H	-1.350978	0.513564	-2.766123
H	0.137921	-2.631215	1.962118
H	-2.262879	-2.121682	2.018680
H	-4.062037	1.521978	0.336514
H	-3.839990	0.830323	1.963328
H	-5.443559	0.764004	1.185713
H	3.612244	-3.331502	-0.297274

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	1.739785
S2	C29	1.780329
S2	O9	1.456385
S2	O8	1.453160
S2	C25	1.811196
O3	C10	1.409227
O3	C13	1.412618
O4	C14	1.406081
O4	C23	1.402059
O5	C19	1.212086
O6	C20	1.296670
O6	H52	1.008487
O7	C21	1.232360
C10	H30	1.096223
C10	C14	1.514362
C10	C11	1.525524
C11	H31	1.089808
C11	C12	1.531710
C11	H32	1.093740
C12	H34	1.089098
C12	H33	1.089580
C12	C13	1.542202
C13	H36	1.091906
C13	H35	1.095163
C14	H38	1.099759
C14	H37	1.093610
C15	C19	1.464782
C15	C20	1.385708
C15	C21	1.451079
C16	C17	1.518084
C16	H39	1.092961
C16	H40	1.090418
C16	C18	1.519262
C17	C19	1.514577
C17	H42	1.096331
C17	H41	1.090711
C18	C20	1.492408
C18	H44	1.091558
C18	H43	1.096563
C21	C24	1.495405
C22	C26	1.394293
C22	C23	1.517208
C22	C25	1.402822
C23	H46	1.092561
C23	H45	1.087814
C24	C26	1.389728
C24	C27	1.381664
C25	C28	1.385154
C27	C28	1.381846
C27	H47	1.081589
C28	H48	1.080195
C29	H50	1.086461
C29	H51	1.089753
C29	H49	1.082236

Total SCF energy

	Value	Units
Total Energy	-2161.06955138	Eh
Nuclear Repulsion	3490.32163258	Eh
Electronic Energy	-5651.39118396	Eh
One Electron Energy	-9910.66087638	Eh
Two Electron Energy	4259.26969243	Eh
Potential Energy	-4315.20202969	Eh
Kinetic Energy	2154.13247831	Eh
Virial Ratio	2.00322036
Dispersion correction	-0.035316256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.56902	-7.01460	3.55442
y	27.82514	-26.03482	1.79032
z	10.06680	-9.61035	0.45645
μ [Debye]			10.18227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.06955138	Eh
Final Single Point Energy	-2161.10486764
Nuclear Repulsion	3490.32163258	Eh
Dispersion correction	-0.035316256	Eh

Report data

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