tefuryltrione_CONF497_water

Title:	tefuryltrione_CONF497_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376375
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_CONF497_water
Cl	0.762745	-0.275246	2.042965
S	-4.013625	-1.016233	-0.633401
O	-1.354960	4.382769	-0.740573
O	-1.544464	1.624436	1.588626
O	1.658866	0.354576	-1.338937
O	4.518410	-2.744838	0.698582
O	2.102186	-3.329626	0.392297
O	-4.360936	0.400948	-0.535842
O	-4.368335	-1.705420	-1.873049
C	-1.027407	3.620752	0.418589
C	0.481151	3.333314	0.347272
C	0.962255	4.209103	-0.807273
C	-0.283576	4.288170	-1.667709
C	-1.875401	2.359080	0.427871
C	2.952624	-1.215772	-0.172579
C	5.158182	0.541956	-0.744968
C	3.771502	1.142195	-0.573899
C	5.369572	-0.603375	0.228675
C	2.699623	0.104672	-0.750588
C	4.234290	-1.562916	0.237033
C	1.888333	-2.167952	0.029943
C	-1.543112	-0.617095	0.659120
C	-2.135515	0.351699	1.665287
C	0.451431	-1.782770	-0.140465
C	-2.249496	-1.241221	-0.377220
C	-0.186035	-0.927797	0.749743
C	-0.287200	-2.385603	-1.142880
C	-1.636756	-2.116474	-1.262893
C	-4.757168	-1.898747	0.713956
H	-1.273783	4.228374	1.295479
H	0.986074	3.553915	1.286540
H	0.660733	2.282247	0.119691
H	1.812189	3.779697	-1.338170
H	1.247982	5.202996	-0.458173
H	-0.315423	5.160456	-2.322096
H	-0.381202	3.392291	-2.294094
H	-2.940516	2.619291	0.426561
H	-1.669276	1.782195	-0.484133
H	5.281510	0.183370	-1.768999
H	5.918652	1.304127	-0.580967
H	3.599224	1.962141	-1.271231
H	3.664294	1.546970	0.439719
H	5.455149	-0.217034	1.251574
H	6.295341	-1.142521	0.022700
H	-1.941972	-0.027773	2.670410
H	-3.218307	0.427045	1.568323
H	0.189861	-3.063943	-1.837230
H	-2.199108	-2.597686	-2.049053
H	-5.838258	-1.808498	0.604431
H	-4.448389	-1.474145	1.666496
H	-4.464504	-2.945259	0.658954
H	3.683906	-3.294759	0.682150

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	1.731597
S2	C25	1.796775
S2	O9	1.462028
S2	C29	1.773995
S2	O8	1.462376
O3	C10	1.425348
O3	C13	1.419998
O4	C23	1.405375
O4	C14	1.413002
O5	C19	1.221385
O6	C20	1.300266
O6	H52	0.999540
O7	C21	1.235524
C10	C14	1.520196
C10	H30	1.094916
C10	C11	1.537353
C11	H31	1.088961
C11	H32	1.090314
C11	C12	1.526906
C12	H33	1.090243
C12	H34	1.091482
C12	C13	1.516145
C13	H36	1.097492
C13	H35	1.090926
C14	H37	1.096440
C14	H38	1.098651
C15	C20	1.389589
C15	C19	1.463447
C15	C21	1.442351
C16	H39	1.091986
C16	C17	1.520669
C16	H40	1.089089
C16	C18	1.518041
C17	H42	1.096703
C17	H41	1.090075
C17	C19	1.502198
C18	C20	1.486490
C18	H44	1.090941
C18	H43	1.096770
C21	C24	1.497361
C22	C23	1.517193
C22	C26	1.395137
C22	C25	1.400897
C23	H46	1.089733
C23	H45	1.091664
C24	C27	1.383409
C24	C26	1.389177
C25	C28	1.387781
C27	H47	1.081598
C27	C28	1.381353
C28	H48	1.079746
C29	H49	1.090365
C29	H50	1.087641
C29	H51	1.088056

Solvation input


CPCM Dielectric	-0.06256817Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2161.10192584	Eh
Nuclear Repulsion	3436.01539799	Eh
Electronic Energy	-5597.11732382	Eh
One Electron Energy	-9802.94977864	Eh
Two Electron Energy	4205.83245482	Eh
Potential Energy	-4315.13656965	Eh
Kinetic Energy	2154.03464381	Eh
Virial Ratio	2.00328095
Dispersion correction	-0.033835214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.57079	-5.09092	3.47986
y	19.78205	-21.09635	-1.31430
z	-4.14844	5.87585	1.72741
μ [Debye]			10.42471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10192584	Eh
Final Single Point Energy	-2161.13576105
CPCM Dielectric	-0.06256817	Eh
Nuclear Repulsion	3436.01539799	Eh
Dispersion correction	-0.033835214	Eh

Report data

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