tefuryltrione_CONF62_gas

Title:	tefuryltrione_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376575
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_CONF62_gas
Cl	0.871459	0.167503	-1.744893
S	-4.129770	-1.333170	0.135336
O	-0.241865	3.336722	-1.206158
O	-2.554889	1.638335	-0.341937
O	1.321739	0.231082	1.601729
O	4.601579	-2.442681	-0.411528
O	2.242793	-3.178419	-0.495156
O	-4.657202	-0.839482	-1.124354
O	-4.567223	-2.626993	0.638139
C	-0.988756	3.501712	-0.010949
C	-0.027195	4.110353	1.020335
C	1.083084	4.688309	0.150909
C	1.105314	3.687360	-0.992836
C	-1.561191	2.189304	0.492899
C	2.846986	-1.105370	0.412326
C	4.688339	1.057588	0.520589
C	3.525085	1.098940	1.493812
C	5.253005	-0.350965	0.450162
C	2.448384	0.079357	1.181269
C	4.183095	-1.344886	0.139957
C	1.881043	-2.086787	-0.053310
C	-1.542090	-0.515744	-0.701601
C	-2.114781	0.737855	-1.334584
C	0.412044	-1.819440	-0.023032
C	-2.324370	-1.405044	0.052067
C	-0.175700	-0.783961	-0.743184
C	-0.397163	-2.679124	0.693618
C	-1.765441	-2.481089	0.721324
C	-4.477549	-0.139695	1.416064
H	-1.817042	4.187549	-0.226670
H	-0.513071	4.851017	1.654661
H	0.373850	3.328840	1.673984
H	2.039827	4.766564	0.668167
H	0.816748	5.683107	-0.212242
H	1.514020	4.092578	-1.920766
H	1.705966	2.808222	-0.719644
H	-0.748531	1.481892	0.694311
H	-2.042676	2.386004	1.457076
H	4.353472	1.366529	-0.472975
H	5.466726	1.758834	0.822494
H	3.055468	2.083354	1.526598
H	3.880778	0.896323	2.510768
H	5.711364	-0.627503	1.406815
H	6.038679	-0.439945	-0.302179
H	-2.987332	0.492694	-1.933202
H	-1.381111	1.198732	-1.992899
H	0.039746	-3.510091	1.230569
H	-2.396476	-3.174551	1.257833
H	-5.555640	-0.168974	1.571527
H	-4.166347	0.846512	1.090321
H	-3.968173	-0.432681	2.331246
H	3.793844	-3.027462	-0.548459

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	1.733565
S2	C25	1.808748
S2	O8	1.452147
S2	O9	1.455388
S2	C29	1.784824
O3	C10	1.419011
O3	C13	1.408313
O4	C14	1.409948
O4	C23	1.410641
O5	C19	1.212079
O6	H52	1.006556
O6	C20	1.297851
O7	C21	1.231971
C10	C14	1.517880
C10	H30	1.096798
C10	C11	1.535770
C11	H32	1.094923
C11	H31	1.089508
C11	C12	1.524026
C12	H34	1.091987
C12	C13	1.520048
C12	H33	1.090430
C13	H35	1.091923
C13	H36	1.099227
C14	H37	1.096091
C14	H38	1.095516
C15	C20	1.384464
C15	C19	1.467561
C15	C21	1.453631
C16	C17	1.517245
C16	H40	1.090311
C16	H39	1.093046
C16	C18	1.519154
C17	H42	1.096253
C17	H41	1.091186
C17	C19	1.515427
C18	C20	1.492921
C18	H43	1.096244
C18	H44	1.091429
C21	C24	1.493435
C22	C25	1.403863
C22	C26	1.393087
C22	C23	1.516626
C23	H45	1.086183
C23	H46	1.088144
C24	C27	1.381108
C24	C26	1.391502
C25	C28	1.384984
C27	C28	1.382812
C27	H47	1.081532
C28	H48	1.080248
C29	H49	1.089636
C29	H51	1.087595
C29	H50	1.084232

Total SCF energy

	Value	Units
Total Energy	-2161.06821339	Eh
Nuclear Repulsion	3472.35828838	Eh
Electronic Energy	-5633.42650177	Eh
One Electron Energy	-9874.42150791	Eh
Two Electron Energy	4240.99500614	Eh
Potential Energy	-4315.20228766	Eh
Kinetic Energy	2154.13407428	Eh
Virial Ratio	2.00321899
Dispersion correction	-0.034952991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.52405	-8.48221	3.04184
y	28.25992	-26.55847	1.70145
z	13.56513	-11.95759	1.60754
μ [Debye]			9.75597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.06821339	Eh
Final Single Point Energy	-2161.10316638
Nuclear Repulsion	3472.35828838	Eh
Dispersion correction	-0.034952991	Eh

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