tefuryltrione_CONF330_gas

Title:	tefuryltrione_CONF330_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376595
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_CONF330_gas
Cl	0.830406	0.223170	-1.496104
S	-4.121113	-1.459690	0.242448
O	-0.833778	5.107565	-0.487468
O	-1.814587	1.647336	-0.335424
O	1.370434	-0.187099	1.774593
O	4.569363	-2.650518	-0.594358
O	2.184983	-3.322115	-0.727630
O	-4.697467	-1.117190	-1.048046
O	-4.579939	-2.646738	0.945023
C	-1.062710	3.851775	0.125756
C	0.274419	3.424371	0.729292
C	1.272477	4.085699	-0.215156
C	0.552350	5.384423	-0.559466
C	-1.582964	2.894050	-0.939584
C	2.854077	-1.382633	0.403815
C	4.725812	0.723316	0.713191
C	3.576120	0.685802	1.703952
C	5.269089	-0.678958	0.492154
C	2.484884	-0.290019	1.313581
C	4.180034	-1.614562	0.085145
C	1.861159	-2.284046	-0.148083
C	-1.566345	-0.662322	-0.612311
C	-2.114564	0.601178	-1.226731
C	0.398324	-1.996035	-0.053047
C	-2.336349	-1.602119	0.077647
C	-0.192824	-0.889568	-0.647863
C	-0.408409	-2.925148	0.581047
C	-1.771993	-2.723676	0.663624
C	-4.313827	-0.071039	1.352907
H	-1.829083	3.968577	0.899783
H	0.375752	3.836329	1.736126
H	0.381815	2.343702	0.808434
H	1.430848	3.470993	-1.104082
H	2.248128	4.259039	0.239750
H	0.814180	6.171052	0.158539
H	0.795448	5.756842	-1.557649
H	-2.498442	3.306035	-1.386180
H	-0.844980	2.799385	-1.749358
H	4.383063	1.134787	-0.239533
H	5.519274	1.379931	1.070838
H	3.116583	1.666912	1.832951
H	3.943424	0.387209	2.692543
H	5.726643	-1.061490	1.411981
H	6.050025	-0.700453	-0.270029
H	-3.185289	0.531509	-1.418812
H	-1.638877	0.759013	-2.201534
H	0.034571	-3.805350	1.026516
H	-2.396304	-3.440764	1.176577
H	-3.836481	0.819428	0.951416
H	-3.875588	-0.325772	2.314958
H	-5.384894	0.093823	1.465521
H	3.750380	-3.199694	-0.786725

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	1.733407
S2	O8	1.454258
S2	C25	1.798007
S2	C29	1.788466
S2	O9	1.453690
O3	C10	1.416143
O3	C13	1.415339
O4	C14	1.404619
O4	C23	1.406720
O5	C19	1.210423
O6	C20	1.298656
O6	H52	1.004655
O7	C21	1.232203
C10	C11	1.528020
C10	H30	1.095485
C10	C14	1.524090
C11	H32	1.088872
C11	H31	1.092562
C11	C12	1.524945
C12	H34	1.090358
C12	H33	1.092307
C12	C13	1.524407
C13	H36	1.092777
C13	H35	1.096755
C14	H38	1.099689
C14	H37	1.098763
C15	C20	1.383294
C15	C19	1.468939
C15	C21	1.450180
C16	H40	1.090246
C16	C17	1.518159
C16	H39	1.092917
C16	C18	1.519993
C17	H42	1.096076
C17	H41	1.091051
C17	C19	1.515062
C18	C20	1.492331
C18	H43	1.096252
C18	H44	1.091442
C21	C24	1.493944
C22	C26	1.392647
C22	C25	1.397200
C22	C23	1.508141
C23	H45	1.090046
C23	H46	1.096098
C24	C26	1.388356
C24	C27	1.384249
C25	C28	1.385553
C27	C28	1.380859
C27	H47	1.081402
C28	H48	1.080324
C29	H50	1.087421
C29	H51	1.089516
C29	H49	1.087192

Total SCF energy

	Value	Units
Total Energy	-2161.06996083	Eh
Nuclear Repulsion	3408.07150155	Eh
Electronic Energy	-5569.14146238	Eh
One Electron Energy	-9745.39471053	Eh
Two Electron Energy	4176.25324815	Eh
Potential Energy	-4315.20397470	Eh
Kinetic Energy	2154.13401388	Eh
Virial Ratio	2.00321983
Dispersion correction	-0.032546143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.44894	-8.57194	2.87700
y	28.20180	-27.07888	1.12292
z	8.61016	-7.73690	0.87326
μ [Debye]			8.15780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.06996083	Eh
Final Single Point Energy	-2161.10250697
Nuclear Repulsion	3408.07150155	Eh
Dispersion correction	-0.032546143	Eh

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