tefuryltrione_CONF529_gas

Title:	tefuryltrione_CONF529_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376581
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_CONF529_gas
Cl	1.127020	0.907879	-0.296689
S	-3.888946	-1.390232	-0.378836
O	-2.335893	5.507674	0.223367
O	-1.902596	1.943207	0.018430
O	1.708290	-2.001779	-1.832540
O	4.622889	-1.729409	1.840067
O	2.198196	-1.634622	2.238187
O	-4.132452	-0.919792	-1.733148
O	-4.397066	-2.687864	0.036210
C	-2.050822	4.207779	0.709509
C	-0.693408	4.295150	1.410832
C	-0.039363	5.477542	0.703312
C	-1.241989	6.373905	0.447698
C	-2.045700	3.251473	-0.473920
C	3.073220	-1.778799	0.068870
C	5.266741	-1.414475	-1.722097
C	4.039329	-2.130211	-2.258182
C	5.568352	-1.880433	-0.308235
C	2.824678	-1.953526	-1.370557
C	4.365434	-1.791075	0.570421
C	1.990608	-1.642641	1.022158
C	-1.298762	-0.294318	-0.356723
C	-1.779240	0.979997	-0.998605
C	0.562807	-1.547977	0.592033
C	-2.122691	-1.379781	-0.041531
C	0.041330	-0.406933	0.000687
C	-0.285739	-2.598514	0.889803
C	-1.627854	-2.520036	0.570217
C	-4.517088	-0.180750	0.777449
H	-2.839968	3.899709	1.405298
H	-0.826982	4.514454	2.472375
H	-0.125353	3.368543	1.336488
H	0.422677	5.163841	-0.235526
H	0.730295	5.965474	1.300921
H	-1.433754	7.015573	1.317490
H	-1.119198	7.024377	-0.421038
H	-2.977198	3.365057	-1.046075
H	-1.217798	3.502027	-1.154990
H	6.127861	-1.596692	-2.365603
H	5.097359	-0.334834	-1.723451
H	4.238606	-3.205895	-2.332748
H	3.777191	-1.795199	-3.261775
H	6.378059	-1.308109	0.148078
H	5.899721	-2.925727	-0.314527
H	-2.719917	0.835270	-1.532403
H	-1.044545	1.294365	-1.750746
H	0.103098	-3.486937	1.368673
H	-2.288805	-3.342998	0.800113
H	-5.589980	-0.107485	0.602620
H	-4.043504	0.785832	0.625425
H	-4.330951	-0.531362	1.789844
H	3.733082	-1.693444	2.316367

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	1.730863
S2	O9	1.454063
S2	C25	1.798205
S2	O8	1.454225
S2	C29	1.787290
O3	C13	1.413261
O3	C10	1.416802
O4	C14	1.405150
O4	C23	1.406183
O5	C19	1.209165
O6	H52	1.009907
O6	C20	1.296953
O7	C21	1.233646
C10	H30	1.096258
C10	C11	1.530379
C10	C14	1.521529
C11	H31	1.092158
C11	C12	1.525257
C11	H32	1.089410
C12	H34	1.089765
C12	H33	1.092385
C12	C13	1.521550
C13	H35	1.097748
C13	H36	1.092197
C14	H37	1.099068
C14	H38	1.100934
C15	C21	1.448912
C15	C20	1.386189
C15	C19	1.471140
C16	H40	1.092848
C16	H39	1.090335
C16	C18	1.518911
C16	C17	1.518620
C17	H41	1.096525
C17	C19	1.514752
C17	H42	1.090022
C18	C20	1.492325
C18	H44	1.096579
C18	H43	1.091514
C21	C24	1.494184
C22	C25	1.398726
C22	C23	1.505573
C22	C26	1.391499
C23	H46	1.097415
C23	H45	1.091219
C24	C27	1.382868
C24	C26	1.386943
C25	C28	1.385381
C27	H47	1.081576
C27	C28	1.381871
C28	H48	1.080266
C29	H50	1.087048
C29	H49	1.089509
C29	H51	1.087437

Total SCF energy

	Value	Units
Total Energy	-2161.07182140	Eh
Nuclear Repulsion	3310.51093905	Eh
Electronic Energy	-5471.58276045	Eh
One Electron Energy	-9550.61341085	Eh
Two Electron Energy	4079.03065040	Eh
Potential Energy	-4315.20801764	Eh
Kinetic Energy	2154.13619624	Eh
Virial Ratio	2.00321968
Dispersion correction	-0.029657014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.31489	-2.52361	2.79128
y	22.34795	-21.75959	0.58837
z	0.16735	0.37743	0.54479
μ [Debye]			7.38183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.0718214	Eh
Final Single Point Energy	-2161.10147841
Nuclear Repulsion	3310.51093905	Eh
Dispersion correction	-0.029657014	Eh

Report data

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