tefuryltrione_CONF514_gas

Title:	tefuryltrione_CONF514_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376582
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_CONF514_gas
Cl	0.598954	0.457850	-1.648444
S	-4.079065	-1.518014	0.515302
O	-1.217319	5.220463	-0.480231
O	-1.968851	1.705016	-0.272527
O	1.340075	-0.082313	1.575953
O	4.556822	-2.282236	-1.045713
O	2.189295	-2.869484	-1.342795
O	-4.842313	-1.148423	-0.666285
O	-4.408929	-2.739941	1.230941
C	-1.304899	3.947912	0.135063
C	0.111005	3.599154	0.589417
C	0.960092	4.312830	-0.456495
C	0.134265	5.567536	-0.719130
C	-1.875846	2.967176	-0.881917
C	2.851685	-1.199501	0.162128
C	4.909203	-0.031659	1.789982
C	3.580835	0.698692	1.680486
C	5.297842	-0.627120	0.447701
C	2.475295	-0.201598	1.174586
C	4.182793	-1.406176	-0.166320
C	1.862644	-2.000029	-0.532014
C	-1.675635	-0.590485	-0.612633
C	-2.335863	0.658769	-1.137245
C	0.398090	-1.829244	-0.287979
C	-2.326648	-1.592619	0.112781
C	-0.302688	-0.740667	-0.782027
C	-0.291923	-2.827619	0.374919
C	-1.651049	-2.703859	0.592091
C	-4.142284	-0.176007	1.694487
H	-1.991871	4.012996	0.985738
H	0.297045	4.021789	1.579569
H	0.289182	2.526992	0.654514
H	1.056217	3.704429	-1.358503
H	1.967874	4.543034	-0.110188
H	0.435832	6.375351	-0.041436
H	0.238274	5.940699	-1.741120
H	-2.855966	3.325720	-1.225507
H	-1.222788	2.921383	-1.765696
H	5.691245	0.645384	2.134601
H	4.834454	-0.826249	2.536548
H	3.673213	1.533531	0.975300
H	3.270379	1.123783	2.634611
H	6.175670	-1.270937	0.525823
H	5.565718	0.168751	-0.257437
H	-3.419048	0.553882	-1.205893
H	-1.979981	0.842090	-2.158488
H	0.236607	-3.696466	0.743184
H	-2.185361	-3.470564	1.134156
H	-3.557321	-0.449309	2.569485
H	-5.188372	-0.049183	1.971525
H	-3.754119	0.742718	1.261263
H	3.718154	-2.730167	-1.387319

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	1.732074
S2	O8	1.454405
S2	C25	1.799598
S2	C29	1.787584
S2	O9	1.453979
O3	C10	1.416207
O3	C13	1.415737
O4	C14	1.404654
O4	C23	1.406082
O5	C19	1.209979
O6	H52	1.010297
O6	C20	1.296422
O7	C21	1.232890
C10	C11	1.527368
C10	H30	1.095360
C10	C14	1.523835
C11	H32	1.088814
C11	C12	1.524537
C11	H31	1.092535
C12	H33	1.092250
C12	H34	1.090205
C12	C13	1.524879
C13	H36	1.092947
C13	H35	1.096712
C14	H38	1.099840
C14	H37	1.098746
C15	C19	1.470561
C15	C21	1.449441
C15	C20	1.386521
C16	C17	1.519856
C16	H39	1.090293
C16	H40	1.092850
C16	C18	1.518991
C17	H41	1.096712
C17	H42	1.089697
C17	C19	1.512837
C18	H43	1.091414
C18	C20	1.492409
C18	H44	1.096534
C21	C24	1.494536
C22	C26	1.391486
C22	C25	1.397969
C22	C23	1.507234
C23	H45	1.090414
C23	H46	1.096903
C24	C26	1.385703
C24	C27	1.382861
C25	C28	1.386011
C27	C28	1.381920
C27	H47	1.081600
C28	H48	1.080352
C29	H49	1.087427
C29	H50	1.089557
C29	H51	1.087387

Total SCF energy

	Value	Units
Total Energy	-2161.07016189	Eh
Nuclear Repulsion	3392.70564425	Eh
Electronic Energy	-5553.77580613	Eh
One Electron Energy	-9714.76527435	Eh
Two Electron Energy	4160.98946821	Eh
Potential Energy	-4315.20432422	Eh
Kinetic Energy	2154.13416233	Eh
Virial Ratio	2.00321985
Dispersion correction	-0.031850343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.56010	-8.48552	3.07458
y	26.48284	-25.45085	1.03199
z	10.63027	-9.70920	0.92107
μ [Debye]			8.56945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07016189	Eh
Final Single Point Energy	-2161.10201223
Nuclear Repulsion	3392.70564425	Eh
Dispersion correction	-0.031850343	Eh

Report data

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