tefuryltrione_CONF4_gas

Title:	tefuryltrione_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376593
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_CONF4_gas
Cl	0.936852	-0.496628	-2.107793
S	-4.064155	-1.016030	0.246763
O	0.263392	4.293033	-0.395916
O	-2.034414	1.642237	-1.199121
O	1.420173	0.350865	1.250074
O	4.571415	-2.801028	-0.152344
O	2.167723	-3.446496	-0.075922
O	-4.634972	-0.997284	-1.089863
O	-4.560250	-1.969736	1.226764
C	-0.992525	3.631747	-0.395953
C	-1.464677	3.612330	1.060721
C	-0.153405	3.708470	1.834275
C	0.660343	4.612471	0.921416
C	-0.777439	2.245538	-0.983145
C	2.870484	-1.247597	0.332264
C	4.764030	0.808298	-0.132930
C	3.601331	1.154598	0.779140
C	5.291115	-0.580683	0.192069
C	2.519684	0.095231	0.806481
C	4.193991	-1.589798	0.123893
C	1.862427	-2.268941	0.110114
C	-1.474748	-0.686098	-0.861395
C	-1.989391	0.377238	-1.813254
C	0.410877	-1.914912	0.092324
C	-2.278387	-1.270835	0.130330
C	-0.134495	-1.065496	-0.864977
C	-0.421125	-2.484486	1.035293
C	-1.767206	-2.169419	1.051571
C	-4.229459	0.609075	0.963620
H	-1.692199	4.182143	-1.035357
H	-2.097705	4.477676	1.269180
H	-2.040834	2.719769	1.302677
H	0.316193	2.727865	1.930614
H	-0.276023	4.121446	2.835595
H	0.458340	5.669523	1.139071
H	1.738624	4.458973	1.014147
H	-0.229381	2.339135	-1.929548
H	-0.157868	1.653219	-0.298845
H	4.439346	0.837008	-1.175813
H	5.561403	1.544839	-0.032013
H	3.132154	2.098618	0.495294
H	3.955001	1.285186	1.808158
H	5.720571	-0.602209	1.200390
H	6.088679	-0.884372	-0.487987
H	-3.002318	0.144565	-2.128052
H	-1.371052	0.402091	-2.714785
H	-0.017321	-3.170931	1.766946
H	-2.418413	-2.627857	1.781298
H	-3.812881	1.358003	0.296903
H	-3.723624	0.627848	1.926426
H	-5.297027	0.775137	1.104920
H	3.746716	-3.373346	-0.157280

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	1.736660
S2	C29	1.783865
S2	O9	1.454671
S2	O8	1.453531
S2	C25	1.807609
O3	C13	1.412436
O3	C10	1.419375
O4	C14	1.410888
O4	C23	1.406915
O5	C19	1.212868
O6	H52	1.003843
O6	C20	1.298397
O7	C21	1.230630
C10	C14	1.520734
C10	H30	1.096046
C10	C11	1.531406
C11	C12	1.525471
C11	H31	1.092247
C11	H32	1.089571
C12	H34	1.090058
C12	C13	1.520761
C12	H33	1.091508
C13	H35	1.097970
C13	H36	1.093092
C14	H37	1.097637
C14	H38	1.096803
C15	C19	1.466673
C15	C21	1.452127
C15	C20	1.382820
C16	H39	1.092634
C16	H40	1.090175
C16	C17	1.517783
C16	C18	1.520760
C17	C19	1.514254
C17	H41	1.091728
C17	H42	1.095908
C18	C20	1.492194
C18	H43	1.096178
C18	H44	1.091243
C21	C24	1.494206
C22	C26	1.392923
C22	C23	1.517095
C22	C25	1.404020
C23	H46	1.093489
C23	H45	1.085935
C24	C26	1.391173
C24	C27	1.380519
C25	C28	1.384718
C27	C28	1.382558
C27	H47	1.081471
C28	H48	1.080156
C29	H51	1.089607
C29	H50	1.087758
C29	H49	1.085791

Total SCF energy

	Value	Units
Total Energy	-2161.07137289	Eh
Nuclear Repulsion	3449.13379878	Eh
Electronic Energy	-5610.20517166	Eh
One Electron Energy	-9827.53946368	Eh
Two Electron Energy	4217.33429201	Eh
Potential Energy	-4315.19263092	Eh
Kinetic Energy	2154.12125803	Eh
Virial Ratio	2.00322643
Dispersion correction	-0.034102783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.59716	-4.95772	2.63944
y	29.47102	-28.18342	1.28761
z	12.62712	-11.63029	0.99683
μ [Debye]			7.88294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07137289	Eh
Final Single Point Energy	-2161.10547567
Nuclear Repulsion	3449.13379878	Eh
Dispersion correction	-0.034102783	Eh

Report data

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