tefuryltrione_CONF205_octanol

Title:	tefuryltrione_CONF205_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376540
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_CONF205_octanol
Cl	1.175711	0.105839	-1.694220
S	-3.918351	-0.966147	0.230579
O	-0.600822	3.861725	-1.329848
O	-2.277290	1.679600	-0.298806
O	1.621948	-0.041714	1.645266
O	4.656456	-2.927008	-0.444409
O	2.212973	-3.409418	-0.608178
O	-4.433241	-0.240502	-0.924534
O	-4.503580	-2.276096	0.514119
C	-1.731696	4.047844	-0.484455
C	-1.185933	4.106624	0.951498
C	0.202156	3.485145	0.834084
C	0.595633	3.901693	-0.569978
C	-2.744997	2.943650	-0.720970
C	3.024445	-1.456041	0.403828
C	5.049218	0.524714	0.552359
C	3.877317	0.674437	1.503182
C	5.485368	-0.928578	0.487572
C	2.734914	-0.261378	1.199250
C	4.340208	-1.809338	0.134953
C	1.974489	-2.310375	-0.100147
C	-1.291064	-0.406554	-0.672239
C	-1.768849	0.862634	-1.325740
C	0.538531	-1.895554	-0.040419
C	-2.143197	-1.231081	0.078146
C	0.046467	-0.790336	-0.728499
C	-0.337164	-2.687023	0.678425
C	-1.679093	-2.359657	0.734289
C	-4.105067	0.016433	1.699175
H	-2.229885	4.991644	-0.742844
H	-1.106302	5.145643	1.276294
H	-1.828483	3.594434	1.668020
H	0.160165	2.398581	0.922104
H	0.900731	3.854180	1.585123
H	1.017676	4.915270	-0.569610
H	1.328192	3.238198	-1.033860
H	-3.645480	3.174504	-0.143558
H	-3.045419	2.922363	-1.775813
H	4.767566	0.866403	-0.446708
H	5.881959	1.147475	0.877891
H	3.487365	1.694074	1.506422
H	4.199423	0.463548	2.529464
H	5.877277	-1.255259	1.457938
H	6.285018	-1.081721	-0.239232
H	-2.530174	0.637673	-2.077876
H	-0.949470	1.350509	-1.849725
H	0.025954	-3.558324	1.207052
H	-2.350428	-2.993862	1.295293
H	-3.597071	0.968297	1.583688
H	-3.697206	-0.530814	2.546931
H	-5.174403	0.174920	1.844743
H	3.810086	-3.433260	-0.621241

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	1.735206
S2	O8	1.458067
S2	O9	1.462482
S2	C25	1.801277
S2	C29	1.776823
O3	C10	1.424151
O3	C13	1.417923
O4	C23	1.407316
O4	C14	1.412372
O5	C19	1.218965
O6	C20	1.298021
O6	H52	1.001950
O7	C21	1.234044
C10	C14	1.517222
C10	H30	1.098051
C10	C11	1.537294
C11	H32	1.090235
C11	H31	1.091510
C11	C12	1.525390
C12	C13	1.516485
C12	H34	1.090070
C12	H33	1.090932
C13	H36	1.091813
C13	H35	1.097934
C14	H38	1.096996
C14	H37	1.094334
C15	C20	1.388649
C15	C19	1.464153
C15	C21	1.444398
C16	H40	1.089615
C16	H39	1.092801
C16	C17	1.516520
C16	C18	1.518711
C17	H41	1.091665
C17	H42	1.096121
C17	C19	1.507716
C18	C20	1.487101
C18	H43	1.096323
C18	H44	1.091392
C21	C24	1.495867
C22	C26	1.392639
C22	C23	1.505384
C22	C25	1.403230
C23	H46	1.088101
C23	H45	1.093587
C24	C26	1.391793
C24	C27	1.382028
C25	C28	1.385496
C27	C28	1.382412
C27	H47	1.081881
C28	H48	1.080570
C29	H51	1.090774
C29	H50	1.088357
C29	H49	1.085100

Solvation input


CPCM Dielectric	-0.04650321Eh
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	-2161.10385077	Eh
Nuclear Repulsion	3442.73747521	Eh
Electronic Energy	-5603.84132598	Eh
One Electron Energy	-9816.65644488	Eh
Two Electron Energy	4212.81511890	Eh
Potential Energy	-4315.17484365	Eh
Kinetic Energy	2154.07099289	Eh
Virial Ratio	2.00326491
Dispersion correction	-0.033579775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.54766	-1.98832	3.55934
y	26.69165	-24.88712	1.80452
z	12.81453	-10.74123	2.07330
μ [Debye]			11.43068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10385077	Eh
Final Single Point Energy	-2161.13743054
CPCM Dielectric	-0.04650321	Eh
Nuclear Repulsion	3442.73747521	Eh
Dispersion correction	-0.033579775	Eh

Report data

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