tefuryltrione_CONF192_octanol

Title:	tefuryltrione_CONF192_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376546
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_CONF192_octanol
Cl	2.135571	0.560483	-0.227321
S	-3.362446	-0.210191	-0.137279
O	-3.334152	3.921810	1.213618
O	-1.278271	2.350350	0.064516
O	1.890724	-2.362289	-1.918020
O	4.783007	-2.984382	1.715178
O	2.422139	-2.358280	2.148961
O	-3.526787	0.766627	-1.209165
O	-4.153282	-1.437283	-0.221400
C	-2.218312	4.499239	0.554650
C	-2.718245	5.813419	-0.080378
C	-4.207757	5.854506	0.276827
C	-4.509366	4.397376	0.583649
C	-1.660711	3.578195	-0.510921
C	3.276154	-2.500485	-0.028392
C	5.523768	-2.339686	-1.762380
C	4.190274	-2.694322	-2.393389
C	5.692433	-3.085328	-0.451589
C	3.016279	-2.487071	-1.469300
C	4.535168	-2.846303	0.450214
C	2.247296	-2.198347	0.936689
C	-0.548145	0.117079	-0.266046
C	-0.709607	1.481947	-0.882721
C	0.901617	-1.677384	0.540306
C	-1.640984	-0.710732	0.036303
C	0.713658	-0.399448	0.022952
C	-0.202114	-2.460049	0.819450
C	-1.473290	-1.980381	0.564797
C	-3.714769	0.548903	1.426877
H	-1.451863	4.676630	1.314827
H	-2.177550	6.678509	0.301054
H	-2.576823	5.799964	-1.163541
H	-4.827128	6.250182	-0.527463
H	-4.378951	6.468914	1.162263
H	-5.348704	4.254697	1.266136
H	-4.726419	3.835289	-0.334198
H	-2.404339	3.417748	-1.304337
H	-0.799267	4.073977	-0.979961
H	6.340153	-2.590814	-2.438342
H	5.579769	-1.263979	-1.581432
H	4.186078	-3.751471	-2.682798
H	4.010458	-2.124022	-3.305545
H	6.609630	-2.799847	0.066289
H	5.758109	-4.164671	-0.632174
H	-1.331962	1.398305	-1.777332
H	0.256167	1.863262	-1.222802
H	-0.076307	-3.451837	1.232925
H	-2.323443	-2.607736	0.791272
H	-3.636284	-0.204603	2.208288
H	-4.735264	0.931230	1.383069
H	-3.018821	1.359426	1.612676
H	3.929514	-2.812464	2.215571

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	1.733765
S2	O8	1.459493
S2	O9	1.462277
S2	C25	1.801139
S2	C29	1.773961
O3	C10	1.418718
O3	C13	1.415681
O4	C14	1.408897
O4	C23	1.405262
O5	C19	1.218111
O6	C20	1.296389
O6	H52	1.004191
O7	C21	1.235213
C10	C14	1.514821
C10	H30	1.093975
C10	C11	1.542810
C11	H31	1.089138
C11	H32	1.092439
C11	C12	1.532296
C12	H33	1.089524
C12	H34	1.091239
C12	C13	1.519321
C13	H35	1.091162
C13	H36	1.097951
C14	H38	1.099038
C14	H37	1.099197
C15	C20	1.390601
C15	C19	1.464217
C15	C21	1.442643
C16	H40	1.092256
C16	C18	1.517433
C16	C17	1.517282
C16	H39	1.089254
C17	C19	1.508363
C17	H41	1.096056
C17	H42	1.090690
C18	H44	1.096315
C18	C20	1.486487
C18	H43	1.091305
C21	C24	1.496454
C22	C26	1.393724
C22	C23	1.506394
C22	C25	1.403917
C23	H46	1.092600
C23	H45	1.093001
C24	C27	1.381560
C24	C26	1.391440
C25	C28	1.385437
C27	H47	1.081865
C27	C28	1.382323
C28	H48	1.080567
C29	H51	1.084349
C29	H50	1.090643
C29	H49	1.088363

Solvation input


CPCM Dielectric	-0.04702444Eh
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	-2161.10745596	Eh
Nuclear Repulsion	3305.17208016	Eh
Electronic Energy	-5466.27953612	Eh
One Electron Energy	-9541.97287921	Eh
Two Electron Energy	4075.69334309	Eh
Potential Energy	-4315.17920601	Eh
Kinetic Energy	2154.07175005	Eh
Virial Ratio	2.00326624
Dispersion correction	-0.030475830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.94752	12.09829	3.15078
y	22.17182	-21.58079	0.59103
z	-3.43048	3.58881	0.15833
μ [Debye]			8.15825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10745596	Eh
Final Single Point Energy	-2161.13793179
CPCM Dielectric	-0.04702444	Eh
Nuclear Repulsion	3305.17208016	Eh
Dispersion correction	-0.030475830	Eh

Report data

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