tefuryltrione_CONF247_octanol

Title:	tefuryltrione_CONF247_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376532
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_CONF247_octanol
Cl	1.601355	-0.360214	-1.947966
S	-3.373862	-0.224903	0.529260
O	-2.711719	4.020085	0.795211
O	-1.320524	2.009404	-0.647219
O	2.348565	-0.350055	1.333778
O	4.487082	-4.016132	-0.674475
O	2.015890	-3.851325	-0.798581
O	-3.880113	0.523564	-0.615611
O	-4.176901	-1.356934	0.989472
C	-1.907994	4.310471	-0.340256
C	-2.537021	5.541081	-1.021775
C	-3.657491	5.954300	-0.067078
C	-3.972423	4.644142	0.632037
C	-1.853603	3.139312	-1.298040
C	3.311311	-2.187788	0.230335
C	5.779233	-1.365429	1.454001
C	4.718879	-0.310905	1.189283
C	5.832742	-2.363669	0.312268
C	3.358919	-0.914008	0.954871
C	4.485386	-2.879858	-0.049407
C	2.068349	-2.751187	-0.238830
C	-0.823789	-0.301580	-0.710739
C	-1.156566	0.922212	-1.524050
C	0.761877	-2.042989	-0.062521
C	-1.721220	-0.862923	0.211040
C	0.411310	-0.934884	-0.825743
C	-0.157204	-2.574579	0.820687
C	-1.398778	-1.983474	0.959934
C	-3.137316	0.863933	1.909626
H	-0.897654	4.523601	0.023303
H	-1.807906	6.333432	-1.183177
H	-2.945974	5.274760	-1.999194
H	-4.521259	6.375557	-0.580876
H	-3.302878	6.692638	0.654860
H	-4.426613	4.767443	1.616700
H	-4.648049	4.026019	0.026122
H	-2.856833	2.922030	-1.690948
H	-1.229745	3.425483	-2.157127
H	6.754828	-0.895028	1.574971
H	5.560566	-1.885812	2.389377
H	4.976591	0.256307	0.286194
H	4.651431	0.406276	2.007748
H	6.488607	-3.205711	0.539995
H	6.240395	-1.887292	-0.587874
H	-2.059409	0.736521	-2.111989
H	-0.361924	1.132159	-2.243857
H	0.093600	-3.445820	1.411408
H	-2.105772	-2.411564	1.656279
H	-4.109036	1.291278	2.158298
H	-2.440677	1.651999	1.647627
H	-2.761196	0.288904	2.753250
H	3.533351	-4.253075	-0.885148

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	1.733735
S2	O8	1.458500
S2	C25	1.799878
S2	C29	1.773958
S2	O9	1.462245
O3	C13	1.416138
O3	C10	1.421120
O4	C23	1.406308
O4	C14	1.408699
O5	C19	1.217550
O6	C20	1.296854
O6	H52	1.005051
O7	C21	1.235466
C10	C14	1.513910
C10	C11	1.540956
C10	H30	1.094708
C11	C12	1.528937
C11	H32	1.092482
C11	H31	1.088797
C12	C13	1.518044
C12	H34	1.091828
C12	H33	1.089744
C13	H35	1.091354
C13	H36	1.098034
C14	H38	1.099601
C14	H37	1.099117
C15	C20	1.391283
C15	C21	1.443083
C15	C19	1.466197
C16	H40	1.092493
C16	C17	1.518699
C16	H39	1.089815
C16	C18	1.517531
C17	C19	1.506046
C17	H42	1.090313
C17	H41	1.097139
C18	C20	1.487491
C18	H43	1.091354
C18	H44	1.096983
C21	C24	1.496495
C22	C23	1.506613
C22	C26	1.392756
C22	C25	1.403626
C23	H46	1.092546
C23	H45	1.093288
C24	C27	1.381070
C24	C26	1.390432
C25	C28	1.385801
C27	H47	1.082088
C27	C28	1.382136
C28	H48	1.080740
C29	H51	1.088038
C29	H49	1.090276
C29	H50	1.083973

Solvation input


CPCM Dielectric	-0.04754324Eh
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	-2161.10773777	Eh
Nuclear Repulsion	3318.65630016	Eh
Electronic Energy	-5479.76403792	Eh
One Electron Energy	-9569.21341787	Eh
Two Electron Energy	4089.44937994	Eh
Potential Energy	-4315.17794977	Eh
Kinetic Energy	2154.07021200	Eh
Virial Ratio	2.00326708
Dispersion correction	-0.030341159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.93707	7.51021	3.57314
y	30.07861	-28.78053	1.29808
z	8.04911	-7.72470	0.32441
μ [Debye]			9.69808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10773777	Eh
Final Single Point Energy	-2161.13807892
CPCM Dielectric	-0.04754324	Eh
Nuclear Repulsion	3318.65630016	Eh
Dispersion correction	-0.030341159	Eh

Report data

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