tefuryltrione_CONF46_gas

Title:	tefuryltrione_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376588
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_CONF46_gas
Cl	0.994024	-0.439672	-2.167300
S	-3.996533	-0.855864	0.255972
O	-1.994646	3.179530	0.938447
O	-2.299454	1.619828	-1.504680
O	1.846338	0.597536	0.892097
O	4.501108	-3.095919	-0.220322
O	2.064094	-3.392269	-0.007949
O	-4.550094	-0.931765	-1.086029
O	-4.453758	-1.801002	1.264412
C	-0.887996	2.648324	0.222835
C	0.276124	3.631272	0.421449
C	-0.189209	4.494184	1.589608
C	-1.695374	4.482494	1.383862
C	-1.222211	2.492206	-1.251833
C	3.055517	-1.283217	0.186651
C	5.229197	0.451220	-0.410092
C	4.159447	0.984312	0.526200
C	5.548403	-0.993936	-0.066754
C	2.908968	0.129824	0.544675
C	4.311128	-1.827644	-0.030314
C	1.913328	-2.173532	0.099897
C	-1.409457	-0.559174	-0.890010
C	-1.976005	0.337402	-1.974006
C	0.500522	-1.685295	0.141987
C	-2.196122	-1.043492	0.167653
C	-0.062045	-0.914239	-0.870491
C	-0.309626	-2.135119	1.166567
C	-1.654289	-1.813814	1.182059
C	-4.256440	0.780344	0.905941
H	-0.644472	1.673644	0.656139
H	1.209921	3.108079	0.614097
H	0.418063	4.250135	-0.470789
H	0.234921	5.498370	1.580370
H	0.071409	4.028436	2.541982
H	-2.263940	4.679925	2.294421
H	-1.986589	5.238614	0.640937
H	-1.502633	3.472455	-1.653472
H	-0.317713	2.175275	-1.786594
H	4.882346	0.511768	-1.444820
H	6.132466	1.058705	-0.346067
H	3.868380	2.004179	0.272260
H	4.545337	1.020666	1.551517
H	6.031086	-1.056697	0.915832
H	6.246580	-1.438915	-0.778107
H	-2.896531	-0.093153	-2.357802
H	-1.274697	0.395117	-2.809125
H	0.104978	-2.753584	1.951063
H	-2.286126	-2.192714	1.972054
H	-3.737083	0.880866	1.855443
H	-5.331364	0.872267	1.059803
H	-3.903058	1.527638	0.204830
H	3.597559	-3.539232	-0.152366

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	1.738450
S2	C29	1.779660
S2	O9	1.455779
S2	O8	1.453670
S2	C25	1.812315
O3	C13	1.409139
O3	C10	1.420899
O4	C14	1.409052
O4	C23	1.403390
O5	C19	1.211874
O6	C20	1.296425
O6	H52	1.008734
O7	C21	1.232753
C10	C14	1.520105
C10	H30	1.094101
C10	C11	1.536493
C11	H32	1.095092
C11	H31	1.087576
C11	C12	1.525040
C12	C13	1.520198
C12	H33	1.090120
C12	H34	1.091723
C13	H36	1.099300
C13	H35	1.091496
C14	H38	1.097511
C14	H37	1.095828
C15	C19	1.465040
C15	C21	1.450787
C15	C20	1.385653
C16	C17	1.518287
C16	H39	1.092993
C16	H40	1.090427
C16	C18	1.519292
C17	C19	1.514658
C17	H42	1.096133
C17	H41	1.090566
C18	H44	1.091550
C18	C20	1.492396
C18	H43	1.096539
C21	C24	1.495382
C22	C26	1.393546
C22	C23	1.516533
C22	C25	1.404299
C23	H46	1.092057
C23	H45	1.086299
C24	C26	1.391446
C24	C27	1.381465
C25	C28	1.384196
C27	C28	1.382605
C27	H47	1.081587
C28	H48	1.080220
C29	H49	1.086918
C29	H50	1.089764
C29	H51	1.083921

Total SCF energy

	Value	Units
Total Energy	-2161.06992698	Eh
Nuclear Repulsion	3445.92623509	Eh
Electronic Energy	-5606.99616208	Eh
One Electron Energy	-9821.76296957	Eh
Two Electron Energy	4214.76680750	Eh
Potential Energy	-4315.20235503	Eh
Kinetic Energy	2154.13242805	Eh
Virial Ratio	2.00322055
Dispersion correction	-0.033929661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.90901	-6.31946	3.58955
y	29.96871	-28.24496	1.72375
z	9.80238	-9.31443	0.48795
μ [Debye]			10.19710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.06992698	Eh
Final Single Point Energy	-2161.10385665
Nuclear Repulsion	3445.92623509	Eh
Dispersion correction	-0.033929661	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License