tefuryltrione_CONF204_octanol

Title:	tefuryltrione_CONF204_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376541
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_CONF204_octanol
Cl	0.750531	-0.309309	1.968914
S	-4.010450	-1.109319	-0.663373
O	-1.691647	3.963814	-0.496415
O	-1.529052	1.560859	0.891629
O	1.545091	0.405527	-1.184571
O	4.566928	-2.786008	0.450915
O	2.175821	-3.412977	0.192224
O	-4.470183	-2.075360	-1.657358
O	-4.687764	-1.092577	0.630936
C	-1.202802	3.902739	0.840309
C	0.329038	3.810134	0.745121
C	0.619013	4.193346	-0.702580
C	-0.634172	3.703768	-1.404112
C	-1.842990	2.745254	1.578753
C	2.929099	-1.229500	-0.216171
C	4.835785	0.823226	0.284373
C	3.767548	1.110124	-0.753296
C	5.349160	-0.595180	0.121762
C	2.639155	0.109747	-0.735774
C	4.233592	-1.577938	0.115995
C	1.901997	-2.234297	-0.053809
C	-1.543645	-0.723848	0.600369
C	-2.089578	0.398021	1.444589
C	0.448680	-1.903522	-0.165385
C	-2.256801	-1.384755	-0.404728
C	-0.188326	-1.028091	0.704678
C	-0.300393	-2.555438	-1.130841
C	-1.653805	-2.300673	-1.252433
C	-4.083528	0.504836	-1.402855
H	-1.502866	4.822776	1.354823
H	0.813462	4.468840	1.465214
H	0.676591	2.795353	0.945523
H	1.524744	3.730010	-1.094287
H	0.720608	5.275334	-0.809689
H	-0.841297	4.227485	-2.339554
H	-0.558201	2.632836	-1.629934
H	-1.467777	2.722384	2.611772
H	-2.931259	2.886926	1.635678
H	5.660462	1.528435	0.183222
H	4.426450	0.953378	1.289084
H	4.207089	1.081519	-1.757463
H	3.342604	2.107779	-0.629879
H	6.051253	-0.868120	0.911605
H	5.890808	-0.700556	-0.825689
H	-1.796692	0.259610	2.492606
H	-3.179185	0.441049	1.441130
H	0.175538	-3.254018	-1.806137
H	-2.221783	-2.810212	-2.017410
H	-3.544098	0.485615	-2.348460
H	-3.650936	1.257869	-0.747681
H	-5.134804	0.733463	-1.582809
H	3.745442	-3.359538	0.392533

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	1.731009
S2	C29	1.776984
S2	C25	1.793892
S2	O8	1.460341
S2	O9	1.460914
O3	C10	1.424616
O3	C13	1.417671
O4	C14	1.404809
O4	C23	1.404331
O5	C19	1.218967
O6	H52	1.003586
O6	C20	1.297196
O7	C21	1.234827
C10	H30	1.096007
C10	C14	1.514897
C10	C11	1.537586
C11	H31	1.089538
C11	H32	1.091208
C11	C12	1.525377
C12	H34	1.092013
C12	H33	1.090167
C12	C13	1.517335
C13	H35	1.091894
C13	H36	1.097116
C14	H38	1.098927
C14	H37	1.099289
C15	C20	1.390484
C15	C19	1.465482
C15	C21	1.446000
C16	H39	1.089791
C16	H40	1.092675
C16	C17	1.516640
C16	C18	1.517192
C17	H42	1.091387
C17	H41	1.096524
C17	C19	1.508089
C18	H43	1.091459
C18	H44	1.096426
C18	C20	1.486721
C21	C24	1.494654
C22	C25	1.398431
C22	C26	1.392959
C22	C23	1.506433
C23	H45	1.096941
C23	H46	1.090462
C24	C26	1.388944
C24	C27	1.384995
C25	C28	1.386042
C27	H47	1.081919
C27	C28	1.382539
C28	H48	1.080472
C29	H50	1.087864
C29	H51	1.090796
C29	H49	1.088817

Solvation input


CPCM Dielectric	-0.04819582Eh
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	-2161.10677541	Eh
Nuclear Repulsion	3444.20917091	Eh
Electronic Energy	-5605.31594633	Eh
One Electron Energy	-9819.30768407	Eh
Two Electron Energy	4213.99173774	Eh
Potential Energy	-4315.17471104	Eh
Kinetic Energy	2154.06793563	Eh
Virial Ratio	2.00326770
Dispersion correction	-0.033111584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.80694	-5.66189	4.14505
y	29.89824	-27.76929	2.12895
z	-5.57866	5.68396	0.10530
μ [Debye]			11.84734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10677541	Eh
Final Single Point Energy	-2161.139887
CPCM Dielectric	-0.04819582	Eh
Nuclear Repulsion	3444.20917091	Eh
Dispersion correction	-0.033111584	Eh

Report data

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