tefuryltrione_CONF461_octanol

Title:	tefuryltrione_CONF461_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376496
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_CONF461_octanol
Cl	0.785714	0.085860	-1.682533
S	-4.101523	-1.480428	0.310960
O	-1.091373	5.145031	-0.530161
O	-1.674427	1.593619	-0.397483
O	1.404448	-0.067399	1.586090
O	4.567603	-2.743551	-0.609294
O	2.167183	-3.349538	-0.765772
O	-4.693804	-1.254591	-1.005127
O	-4.547127	-2.645879	1.070183
C	-1.082861	3.832519	0.020776
C	0.375978	3.509937	0.349279
C	0.988647	4.895430	0.517154
C	0.220999	5.688459	-0.525622
C	-1.712874	2.876984	-0.977132
C	2.875389	-1.399683	0.328133
C	4.828718	0.653178	0.600293
C	3.649440	0.692085	1.553366
C	5.317351	-0.775119	0.439895
C	2.534595	-0.248454	1.167663
C	4.206897	-1.677603	0.034987
C	1.870003	-2.297080	-0.191140
C	-1.576186	-0.709292	-0.632087
C	-2.117525	0.557993	-1.241010
C	0.407863	-2.010551	-0.061989
C	-2.322413	-1.610765	0.134734
C	-0.207130	-0.950217	-0.714851
C	-0.371095	-2.891874	0.667679
C	-1.735226	-2.693491	0.770217
C	-4.359367	-0.050300	1.329165
H	-1.684894	3.835563	0.939171
H	0.474025	2.880341	1.233040
H	0.851373	2.985610	-0.484093
H	2.065332	4.913422	0.347343
H	0.799645	5.287287	1.519343
H	0.160553	6.755984	-0.301368
H	0.685272	5.582337	-1.514467
H	-2.745184	3.177690	-1.203679
H	-1.148280	2.898415	-1.920508
H	4.538684	1.054287	-0.373946
H	5.637358	1.280855	0.974354
H	3.233181	1.697383	1.639872
H	3.976254	0.403595	2.559644
H	5.721363	-1.148445	1.388677
H	6.122148	-0.852492	-0.293358
H	-3.204757	0.554197	-1.334306
H	-1.730070	0.673916	-2.260356
H	0.086403	-3.732947	1.171547
H	-2.327194	-3.385829	1.350859
H	-3.933186	0.841407	0.875918
H	-3.910095	-0.221546	2.305928
H	-5.437898	0.073896	1.436910
H	3.739642	-3.276399	-0.809660

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	1.730781
S2	O8	1.460782
S2	C25	1.792561
S2	C29	1.774399
S2	O9	1.460568
O3	C13	1.420442
O3	C10	1.423479
O4	C14	1.408722
O4	C23	1.407265
O5	C19	1.218644
O6	C20	1.296708
O6	H52	1.004785
O7	C21	1.235389
C10	C11	1.529766
C10	H30	1.098136
C10	C14	1.518481
C11	C12	1.524184
C11	H32	1.093356
C11	H31	1.089513
C12	H33	1.090142
C12	H34	1.092546
C12	C13	1.518407
C13	H35	1.092499
C13	H36	1.097554
C14	H38	1.099629
C14	H37	1.098823
C15	C20	1.391434
C15	C19	1.465019
C15	C21	1.444218
C16	H40	1.089862
C16	H39	1.092772
C16	C17	1.516759
C16	C18	1.518065
C17	H41	1.091503
C17	H42	1.096645
C17	C19	1.508728
C18	C20	1.487123
C18	H43	1.096716
C18	H44	1.091487
C21	C24	1.495537
C22	C26	1.392555
C22	C25	1.399115
C22	C23	1.506601
C23	H45	1.091234
C23	H46	1.096643
C24	C26	1.388796
C24	C27	1.384168
C25	C28	1.385974
C27	C28	1.382289
C27	H47	1.081939
C28	H48	1.080233
C29	H50	1.088686
C29	H51	1.090992
C29	H49	1.087292

Solvation input


CPCM Dielectric	-0.04895286Eh
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	-2161.10692675	Eh
Nuclear Repulsion	3379.03179284	Eh
Electronic Energy	-5540.13871959	Eh
One Electron Energy	-9688.41115379	Eh
Two Electron Energy	4148.27243420	Eh
Potential Energy	-4315.15782217	Eh
Kinetic Energy	2154.05089542	Eh
Virial Ratio	2.00327570
Dispersion correction	-0.031349107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.77889	-6.70819	4.07070
y	30.17382	-28.39358	1.78024
z	9.49376	-8.31717	1.17658
μ [Debye]			11.68238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10692675	Eh
Final Single Point Energy	-2161.13827586
CPCM Dielectric	-0.04895286	Eh
Nuclear Repulsion	3379.03179284	Eh
Dispersion correction	-0.031349107	Eh

Report data

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