tefuryltrione_CONF142_water

Title:	tefuryltrione_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376431
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_CONF142_water
Cl	1.648840	0.591368	1.032045
S	-3.622185	-0.532150	-0.185334
O	-1.940840	4.270560	1.474468
O	-0.788180	2.118461	-0.470631
O	1.913710	-1.064445	-1.904753
O	4.656816	-3.171379	1.271884
O	2.226097	-2.998590	1.712186
O	-4.372678	-1.778655	-0.327817
O	-4.105233	0.415246	0.819251
C	-1.617634	4.401655	0.089440
C	-2.927602	4.202953	-0.663688
C	-3.952351	4.714384	0.339933
C	-3.352637	4.242751	1.654386
C	-0.471355	3.483242	-0.298433
C	3.193671	-2.085452	-0.219901
C	5.372279	-2.006805	-2.091273
C	4.264306	-0.978182	-2.232144
C	5.685071	-2.244345	-0.626017
C	3.018637	-1.364402	-1.481365
C	4.460090	-2.517966	0.168748
C	2.091287	-2.341879	0.672093
C	-0.931594	-0.024316	0.485785
C	-1.193468	1.443454	0.702474
C	0.709091	-1.830699	0.410681
C	-1.903528	-0.965796	0.121115
C	0.372803	-0.498389	0.606259
C	-0.286671	-2.735490	0.089535
C	-1.590043	-2.303015	-0.072316
C	-3.559590	0.261538	-1.768754
H	-1.248551	5.422264	-0.085358
H	-2.938293	4.741372	-1.610643
H	-3.109330	3.147995	-0.877160
H	-4.953022	4.316498	0.175711
H	-4.013518	5.803966	0.309487
H	-3.619938	4.879480	2.500778
H	-3.680384	3.223429	1.888141
H	-0.086327	3.819309	-1.263237
H	0.342343	3.596202	0.430791
H	5.072217	-2.945568	-2.561213
H	6.269068	-1.664920	-2.605922
H	4.008373	-0.802212	-3.276918
H	4.598427	-0.019730	-1.816751
H	6.150950	-1.352842	-0.189352
H	6.392150	-3.063423	-0.488651
H	-0.624591	1.781275	1.574503
H	-2.240394	1.626392	0.927342
H	-0.045776	-3.780419	-0.051820
H	-2.348449	-3.020383	-0.348498
H	-2.880045	1.109142	-1.738278
H	-4.567576	0.599687	-2.009897
H	-3.220040	-0.458533	-2.510717
H	3.767561	-3.279400	1.727643

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	1.731223
S2	O9	1.462903
S2	C25	1.798817
S2	C29	1.772309
S2	O8	1.461956
O3	C13	1.423487
O3	C10	1.428268
O4	C23	1.412823
O4	C14	1.411615
O5	C19	1.220695
O6	H52	1.005067
O6	C20	1.297135
O7	C21	1.237431
C10	C11	1.524041
C10	H30	1.099281
C10	C14	1.519172
C11	H32	1.091573
C11	H31	1.089373
C11	C12	1.522802
C12	H34	1.091722
C12	C13	1.519829
C12	H33	1.089323
C13	H35	1.092361
C13	H36	1.095937
C14	H37	1.091803
C14	H38	1.098468
C15	C21	1.441062
C15	C20	1.393533
C15	C19	1.463503
C16	C18	1.516984
C16	H39	1.091859
C16	C17	1.518392
C16	H40	1.089027
C17	H42	1.096731
C17	H41	1.089963
C17	C19	1.504834
C18	H44	1.090742
C18	C20	1.485631
C18	H43	1.096584
C21	C24	1.496699
C22	C23	1.506612
C22	C25	1.401437
C22	C26	1.393094
C23	H45	1.094613
C23	H46	1.086318
C24	C26	1.387945
C24	C27	1.383229
C25	C28	1.387027
C27	H47	1.081614
C27	C28	1.382754
C28	H48	1.079849
C29	H51	1.088258
C29	H50	1.090197
C29	H49	1.086804

Solvation input


CPCM Dielectric	-0.05968710Eh
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	-2161.10251545	Eh
Nuclear Repulsion	3358.87253925	Eh
Electronic Energy	-5519.97505471	Eh
One Electron Energy	-9649.09005249	Eh
Two Electron Energy	4129.11499778	Eh
Potential Energy	-4315.15513547	Eh
Kinetic Energy	2154.05262002	Eh
Virial Ratio	2.00327285
Dispersion correction	-0.031870003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.44982	7.81112	3.36129
y	21.28156	-20.61498	0.66658
z	-12.98467	10.64193	-2.34275
μ [Debye]			10.55109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10251545	Eh
Final Single Point Energy	-2161.13438546
CPCM Dielectric	-0.0596871	Eh
Nuclear Repulsion	3358.87253925	Eh
Dispersion correction	-0.031870003	Eh

Report data

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