tefuryltrione_CONF88_gas

Title:	tefuryltrione_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376565
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_CONF88_gas
Cl	0.863076	-0.299564	2.080788
S	-3.863842	-0.960184	-0.784842
O	-0.007338	4.166077	-0.691133
O	-2.145769	1.660714	0.750475
O	1.636950	0.022967	-1.238186
O	4.571982	-3.019134	0.803926
O	2.148385	-3.505751	0.819972
O	-4.299406	-2.018379	-1.683096
O	-4.633185	-0.675217	0.414725
C	-1.231191	3.581318	-0.281686
C	-1.931006	4.615533	0.604413
C	-0.760775	5.445441	1.120987
C	0.166009	5.429641	-0.084870
C	-0.917741	2.282662	0.445447
C	2.996970	-1.523955	-0.104743
C	5.204521	-0.064931	-1.227215
C	3.904514	0.680733	-0.974108
C	5.479012	-1.049428	-0.102419
C	2.733929	-0.262056	-0.813597
C	4.292789	-1.902216	0.204815
C	1.923166	-2.411410	0.301471
C	-1.443887	-0.658036	0.672283
C	-2.050330	0.467941	1.484655
C	0.491851	-2.030703	0.093307
C	-2.146736	-1.323880	-0.345119
C	-0.120755	-1.047397	0.860225
C	-0.253341	-2.706261	-0.851234
C	-1.570484	-2.348303	-1.077345
C	-3.748284	0.525996	-1.763969
H	-1.833129	3.348808	-1.169064
H	-2.601688	5.237950	0.008040
H	-2.528405	4.155603	1.390681
H	-0.289784	4.964501	1.981385
H	-1.045608	6.453086	1.422668
H	-0.101208	6.232989	-0.783792
H	1.218924	5.556017	0.176175
H	-0.286060	1.651782	-0.191974
H	-0.350348	2.492179	1.363910
H	5.145289	-0.599720	-2.178472
H	6.035544	0.635375	-1.315808
H	3.674590	1.384673	-1.773206
H	3.984711	1.264129	-0.049103
H	5.737728	-0.510710	0.817031
H	6.330061	-1.695168	-0.325290
H	-1.467314	0.618207	2.397000
H	-3.060439	0.205419	1.785276
H	0.198678	-3.499150	-1.431698
H	-2.148588	-2.871701	-1.824881
H	-3.077865	0.352030	-2.602425
H	-3.396436	1.346474	-1.148152
H	-4.754464	0.725791	-2.131311
H	3.698434	-3.495119	0.961025

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	1.736937
S2	O9	1.453291
S2	C25	1.809443
S2	C29	1.783473
S2	O8	1.454769
O3	C13	1.412161
O3	C10	1.416830
O4	C14	1.409934
O4	C23	1.403865
O5	C19	1.210321
O6	C20	1.297840
O6	H52	1.007138
O7	C21	1.231726
C10	C14	1.521013
C10	C11	1.531180
C10	H30	1.097192
C11	H31	1.092190
C11	C12	1.524807
C11	H32	1.089329
C12	H33	1.092438
C12	H34	1.089720
C12	C13	1.520944
C13	H35	1.097846
C13	H36	1.092129
C14	H37	1.096967
C14	H38	1.099730
C15	C20	1.384938
C15	C21	1.451083
C15	C19	1.471072
C16	C17	1.519900
C16	H40	1.090356
C16	H39	1.092885
C16	C18	1.519785
C17	H41	1.089474
C17	C19	1.511583
C17	H42	1.096548
C18	H43	1.096604
C18	C20	1.492905
C18	H44	1.091300
C21	C24	1.495638
C22	C23	1.515106
C22	C25	1.404440
C22	C26	1.391978
C23	H45	1.093097
C23	H46	1.086099
C24	C27	1.379800
C24	C26	1.389367
C25	C28	1.384797
C27	H47	1.081634
C27	C28	1.383519
C28	H48	1.080259
C29	H50	1.084533
C29	H49	1.087536
C29	H51	1.089613

Total SCF energy

	Value	Units
Total Energy	-2161.07048354	Eh
Nuclear Repulsion	3384.32491354	Eh
Electronic Energy	-5545.39539708	Eh
One Electron Energy	-9698.39389616	Eh
Two Electron Energy	4152.99849908	Eh
Potential Energy	-4315.20138039	Eh
Kinetic Energy	2154.13089685	Eh
Virial Ratio	2.00322153
Dispersion correction	-0.031644979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.22472	-4.40936	2.81536
y	31.89522	-30.38150	1.51372
z	-7.51714	7.29677	-0.22037
μ [Debye]			8.14414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07048354	Eh
Final Single Point Energy	-2161.10212852
Nuclear Repulsion	3384.32491354	Eh
Dispersion correction	-0.031644979	Eh

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