tefuryltrione_CONF473_octanol

Title:	tefuryltrione_CONF473_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376493
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_CONF473_octanol
Cl	0.734108	0.112432	-1.753228
S	-4.081496	-1.472198	0.413030
O	-1.259991	5.173966	-0.580182
O	-1.691250	1.602941	-0.440459
O	1.390141	-0.047220	1.504550
O	4.569119	-2.713515	-0.692068
O	2.173583	-3.266706	-0.941067
O	-4.748588	-1.239020	-0.865268
O	-4.491678	-2.634836	1.195580
C	-1.165523	3.858756	-0.042594
C	0.317080	3.613772	0.241075
C	0.845911	5.029646	0.435038
C	0.018927	5.795767	-0.581031
C	-1.777892	2.879742	-1.027811
C	2.879605	-1.389781	0.276053
C	4.882416	0.588245	0.765757
C	3.666128	0.586289	1.671968
C	5.335472	-0.834512	0.494509
C	2.536207	-0.269160	1.155726
C	4.214210	-1.679174	0.003334
C	1.875122	-2.252989	-0.300152
C	-1.597048	-0.704185	-0.646218
C	-2.165831	0.554632	-1.247806
C	0.412209	-1.989284	-0.135308
C	-2.311948	-1.609622	0.145566
C	-0.229231	-0.934620	-0.769644
C	-0.336717	-2.880502	0.612625
C	-1.698239	-2.691083	0.758403
C	-4.273659	-0.037440	1.442349
H	-1.737857	3.820953	0.893999
H	0.476611	2.966219	1.102813
H	0.802117	3.144521	-0.619343
H	1.917573	5.119477	0.257694
H	0.641500	5.385832	1.447422
H	-0.102216	6.853236	-0.335822
H	0.473796	5.735185	-1.577696
H	-2.822192	3.147134	-1.239934
H	-1.228506	2.912461	-1.979738
H	4.646140	1.084375	-0.178290
H	5.693743	1.151609	1.225869
H	3.283756	1.595047	1.835928
H	3.938019	0.191325	2.658240
H	5.718545	-1.296023	1.412615
H	6.148524	-0.870355	-0.232882
H	-3.255932	0.546965	-1.293801
H	-1.822940	0.654080	-2.284823
H	0.143103	-3.718434	1.100733
H	-2.267356	-3.387584	1.356663
H	-3.883902	0.852072	0.953367
H	-3.755051	-0.202441	2.384667
H	-5.342632	0.082046	1.623429
H	3.732277	-3.212466	-0.947525

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	1.729676
S2	O8	1.460626
S2	C25	1.794916
S2	C29	1.776219
S2	O9	1.460261
O3	C10	1.423974
O3	C13	1.422065
O4	C14	1.408087
O4	C23	1.405698
O5	C19	1.218361
O6	C20	1.295919
O6	H52	1.007231
O7	C21	1.235910
C10	C11	1.529247
C10	H30	1.098272
C10	C14	1.517932
C11	H31	1.089664
C11	C12	1.523805
C11	H32	1.093516
C12	H33	1.089945
C12	H34	1.092508
C12	C13	1.517643
C13	H35	1.092265
C13	H36	1.097232
C14	H38	1.099573
C14	H37	1.098662
C15	C20	1.392586
C15	C19	1.465448
C15	C21	1.444343
C16	H39	1.092335
C16	C17	1.516766
C16	H40	1.089648
C16	C18	1.517588
C17	H42	1.096656
C17	H41	1.091185
C17	C19	1.508317
C18	C20	1.487258
C18	H43	1.096657
C18	H44	1.091529
C21	C24	1.495603
C22	C26	1.392572
C22	C25	1.399221
C22	C23	1.506666
C23	H45	1.091098
C23	H46	1.096754
C24	C26	1.387856
C24	C27	1.383678
C25	C28	1.386278
C27	C28	1.382343
C27	H47	1.081946
C28	H48	1.080242
C29	H50	1.088183
C29	H51	1.090766
C29	H49	1.087311

Solvation input


CPCM Dielectric	-0.04905714Eh
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	-2161.10752378	Eh
Nuclear Repulsion	3369.23265184	Eh
Electronic Energy	-5530.34017562	Eh
One Electron Energy	-9668.90992313	Eh
Two Electron Energy	4138.56974751	Eh
Potential Energy	-4315.15904637	Eh
Kinetic Energy	2154.05152259	Eh
Virial Ratio	2.00327569
Dispersion correction	-0.030914845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.72926	-6.53902	4.19024
y	30.05368	-28.35282	1.70085
z	10.12834	-8.85137	1.27696
μ [Debye]			11.94419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10752378	Eh
Final Single Point Energy	-2161.13843862
CPCM Dielectric	-0.04905714	Eh
Nuclear Repulsion	3369.23265184	Eh
Dispersion correction	-0.030914845	Eh

Report data

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