tefuryltrione_CONF642_octanol

Title:	tefuryltrione_CONF642_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376456
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_CONF642_octanol
Cl	1.245170	0.951540	1.136561
S	-3.844439	-1.017944	0.295733
O	-2.330129	4.362475	-2.004997
O	-1.380642	2.399481	0.871019
O	1.497475	-2.391126	1.827989
O	4.836104	-1.184837	-1.234222
O	2.446273	-0.921958	-1.879345
O	-4.418889	0.313627	0.122071
O	-4.375150	-2.099685	-0.529242
C	-1.521910	3.974591	-0.903869
C	-0.122384	3.784976	-1.478538
C	-0.420365	3.263593	-2.880427
C	-1.702731	4.008909	-3.235547
C	-2.112878	2.710341	-0.294971
C	3.076425	-1.631954	0.265173
C	5.009855	-1.636846	2.349412
C	3.746688	-2.444681	2.579306
C	5.501745	-1.835844	0.927239
C	2.664210	-2.153984	1.569636
C	4.425677	-1.538180	-0.055460
C	2.114114	-1.222150	-0.728799
C	-1.240285	-0.000266	0.624411
C	-1.715550	1.172666	1.462087
C	0.652436	-1.136231	-0.420323
C	-2.068262	-0.963278	0.033200
C	0.126442	-0.136254	0.386382
C	-0.207196	-2.028002	-1.036705
C	-1.564486	-1.961069	-0.788614
C	-4.010030	-1.514153	1.991506
H	-1.550599	4.775162	-0.157007
H	0.393152	4.746624	-1.527843
H	0.495561	3.110333	-0.887102
H	-0.579505	2.183671	-2.868502
H	0.381465	3.467443	-3.589692
H	-1.486209	4.921588	-3.802377
H	-2.386677	3.402590	-3.837478
H	-3.169832	2.881229	-0.054797
H	-2.072465	1.891694	-1.026690
H	4.813408	-0.576474	2.523698
H	5.784435	-1.937577	3.053804
H	3.337261	-2.280528	3.577844
H	3.972765	-3.516293	2.507170
H	5.816573	-2.874840	0.774044
H	6.367942	-1.211838	0.703313
H	-1.217476	1.138925	2.433407
H	-2.786322	1.122738	1.661843
H	0.182906	-2.800297	-1.686847
H	-2.219738	-2.688840	-1.245355
H	-5.077878	-1.600318	2.197723
H	-3.568793	-0.776045	2.657902
H	-3.527738	-2.479830	2.132345
H	4.029221	-1.025436	-1.808679

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	1.731363
S2	O8	1.460559
S2	O9	1.460274
S2	C25	1.796306
S2	C29	1.774624
O3	C13	1.425795
O3	C10	1.419914
O4	C23	1.402355
O4	C14	1.411501
O5	C19	1.218299
O6	H52	1.003230
O6	C20	1.297221
O7	C21	1.234585
C10	H30	1.095235
C10	C14	1.522606
C10	C11	1.524753
C11	H32	1.089402
C11	H31	1.092234
C11	C12	1.525099
C12	H33	1.091650
C12	C13	1.525145
C12	H34	1.089744
C13	H35	1.095975
C13	H36	1.094407
C14	H38	1.098740
C14	H37	1.097287
C15	C21	1.442901
C15	C20	1.389993
C15	C19	1.464261
C16	H40	1.089303
C16	C17	1.516918
C16	C18	1.517937
C16	H39	1.092408
C17	H42	1.097573
C17	H41	1.091629
C17	C19	1.508541
C18	C20	1.487355
C18	H43	1.096402
C18	H44	1.090790
C21	C24	1.496343
C22	C23	1.517678
C22	C25	1.400881
C22	C26	1.393949
C23	H45	1.092098
C23	H46	1.090389
C24	C27	1.383528
C24	C26	1.388307
C25	C28	1.387356
C27	H47	1.082268
C27	C28	1.381400
C28	H48	1.080564
C29	H51	1.088565
C29	H50	1.087923
C29	H49	1.090985

Solvation input


CPCM Dielectric	-0.04975895Eh
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	-2161.10506806	Eh
Nuclear Repulsion	3384.24268081	Eh
Electronic Energy	-5545.34774887	Eh
One Electron Energy	-9699.05664902	Eh
Two Electron Energy	4153.70890015	Eh
Potential Energy	-4315.15276444	Eh
Kinetic Energy	2154.04769638	Eh
Virial Ratio	2.00327633
Dispersion correction	-0.031608869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.18031	-0.27853	3.90178
y	7.87444	-9.64900	-1.77456
z	-0.44192	2.34023	1.89831
μ [Debye]			11.91572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10506806	Eh
Final Single Point Energy	-2161.13667693
CPCM Dielectric	-0.04975895	Eh
Nuclear Repulsion	3384.24268081	Eh
Dispersion correction	-0.031608869	Eh

Report data

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