tefuryltrione_CONF70_octanol

Title:	tefuryltrione_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376446
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_CONF70_octanol
Cl	0.980660	-0.357008	-2.134104
S	-3.999440	-0.837668	0.291776
O	-1.669372	2.938261	0.958364
O	-2.440567	1.560035	-1.555598
O	1.730315	0.507091	1.236089
O	4.542762	-2.871692	-0.375999
O	2.091151	-3.302443	-0.191641
O	-4.589477	-0.859213	-1.043353
O	-4.475078	-1.828305	1.256322
C	-0.749457	2.563563	-0.063934
C	0.388386	3.577588	-0.004093
C	0.369407	3.988312	1.461605
C	-1.121746	3.981117	1.754532
C	-1.430163	2.542492	-1.417653
C	3.019242	-1.203682	0.286896
C	5.091360	0.703239	-0.105494
C	4.018075	1.047699	0.910076
C	5.488061	-0.755747	0.031539
C	2.817836	0.140781	0.823794
C	4.300020	-1.648516	-0.019105
C	1.915869	-2.110661	0.075706
C	-1.439749	-0.568341	-0.898853
C	-2.016675	0.296146	-2.003253
C	0.488842	-1.659173	0.139924
C	-2.213003	-1.053152	0.168596
C	-0.084434	-0.899005	-0.873272
C	-0.310228	-2.120016	1.168516
C	-1.657411	-1.811430	1.187658
C	-4.251744	0.760237	1.015304
H	-0.358510	1.570672	0.175765
H	1.335115	3.144846	-0.326815
H	0.179243	4.438294	-0.647352
H	0.827052	4.959738	1.647923
H	0.889721	3.245899	2.070995
H	-1.353593	3.790121	2.805016
H	-1.574496	4.942803	1.483619
H	-1.912695	3.509609	-1.586877
H	-0.668489	2.423571	-2.198726
H	4.723388	0.890620	-1.117013
H	5.965252	1.338116	0.037387
H	3.678687	2.079825	0.808270
H	4.421147	0.950965	1.925205
H	5.990393	-0.925548	0.991510
H	6.192052	-1.062005	-0.744329
H	-2.883304	-0.198908	-2.433679
H	-1.292316	0.399755	-2.812806
H	0.114642	-2.720853	1.961759
H	-2.266108	-2.182882	1.999324
H	-3.912273	1.535376	0.337894
H	-3.726163	0.817329	1.965993
H	-5.325617	0.854508	1.182620
H	3.678247	-3.377934	-0.355103

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	1.737206
S2	C25	1.803597
S2	C29	1.772132
S2	O9	1.462170
S2	O8	1.459855
O3	C13	1.421734
O3	C10	1.425390
O4	C14	1.416039
O4	C23	1.406234
O5	C19	1.219374
O6	C20	1.297095
O6	H52	1.002050
O7	C21	1.233914
C10	H30	1.093676
C10	C14	1.515374
C10	C11	1.525292
C11	H32	1.094686
C11	H31	1.089822
C11	C12	1.522276
C12	H34	1.092364
C12	H33	1.089872
C12	C13	1.519669
C13	H36	1.096912
C13	H35	1.092588
C14	H37	1.093979
C14	H38	1.097435
C15	C19	1.461644
C15	C21	1.443830
C15	C20	1.389930
C16	H39	1.092559
C16	H40	1.089574
C16	C17	1.517226
C16	C18	1.518153
C17	H41	1.091253
C17	H42	1.096500
C17	C19	1.506824
C18	H43	1.096683
C18	C20	1.486958
C18	H44	1.091498
C21	C24	1.498123
C22	C25	1.404425
C22	C26	1.395303
C22	C23	1.516536
C23	H45	1.086918
C23	H46	1.091241
C24	C26	1.390348
C24	C27	1.381626
C25	C28	1.386418
C27	H47	1.082014
C27	C28	1.382206
C28	H48	1.080412
C29	H50	1.087798
C29	H49	1.083958
C29	H51	1.090910

Solvation input


CPCM Dielectric	-0.04591861Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2161.10420937	Eh
Nuclear Repulsion	3472.29790569	Eh
Electronic Energy	-5633.40211506	Eh
One Electron Energy	-9875.44318468	Eh
Two Electron Energy	4242.04106962	Eh
Potential Energy	-4315.16319054	Eh
Kinetic Energy	2154.05898117	Eh
Virial Ratio	2.00327068
Dispersion correction	-0.034928194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.93762	-5.76164	5.17598
y	29.04538	-26.63488	2.41051
z	10.08404	-9.45984	0.62420
μ [Debye]			14.59951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10420937	Eh
Final Single Point Energy	-2161.13913757
CPCM Dielectric	-0.04591861	Eh
Nuclear Repulsion	3472.29790569	Eh
Dispersion correction	-0.034928194	Eh

Report data

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