tefuryltrione_CONF255_water

Title:	tefuryltrione_CONF255_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376413
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_CONF255_water
Cl	1.863918	0.810737	-0.957234
S	-3.498169	-0.423603	-0.167754
O	-2.482901	3.868404	1.713052
O	-1.712829	2.422075	-0.669665
O	1.661273	-2.556054	-1.703409
O	5.029936	-1.846305	1.495903
O	2.725966	-1.063320	1.979066
O	-3.798130	0.150067	-1.477743
O	-4.116442	-1.711615	0.149690
C	-1.479506	4.307869	0.799091
C	-2.179717	5.254694	-0.186953
C	-3.658994	4.930556	-0.007486
C	-3.706121	4.544733	1.458522
C	-0.803656	3.114030	0.162245
C	3.267954	-2.125755	-0.042315
C	5.012485	-3.846473	-1.533928
C	3.885071	-3.152368	-2.276839
C	5.626784	-2.904809	-0.515131
C	2.829169	-2.610060	-1.352122
C	4.596756	-2.274074	0.349912
C	2.368625	-1.456111	0.862102
C	-0.762378	0.191519	-0.558126
C	-1.120921	1.386957	-1.416090
C	0.935966	-1.201173	0.513545
C	-1.725702	-0.636148	0.041840
C	0.566093	-0.128032	-0.288582
C	-0.042641	-1.975872	1.103003
C	-1.375276	-1.700865	0.857329
C	-3.955045	0.724654	1.100495
H	-0.696244	4.841535	1.350328
H	-1.986329	6.290592	0.095302
H	-1.830189	5.127526	-1.211268
H	-3.963140	4.094801	-0.639668
H	-4.309768	5.774818	-0.232200
H	-3.789757	5.436600	2.092088
H	-4.531661	3.875848	1.709526
H	0.051787	3.477391	-0.421038
H	-0.404531	2.457664	0.947080
H	4.634019	-4.738771	-1.030740
H	5.777227	-4.176404	-2.235607
H	3.412089	-3.814494	-3.002122
H	4.284385	-2.297423	-2.835415
H	6.156538	-2.090016	-1.023293
H	6.361659	-3.408547	0.114368
H	-1.829316	1.092992	-2.184565
H	-0.232990	1.749743	-1.936729
H	0.228048	-2.805372	1.742233
H	-2.128329	-2.325318	1.315140
H	-5.027310	0.900660	1.006662
H	-3.409449	1.653970	0.972817
H	-3.734512	0.288155	2.072642
H	4.257515	-1.428145	1.982233

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	1.735722
S2	O9	1.463560
S2	C25	1.797427
S2	O8	1.461214
S2	C29	1.770787
O3	C13	1.420730
O3	C10	1.426624
O4	C14	1.413319
O4	C23	1.406760
O5	C19	1.220779
O6	H52	1.003996
O6	C20	1.297662
O7	C21	1.236764
C10	H30	1.096431
C10	C14	1.512481
C10	C11	1.535922
C11	H31	1.090941
C11	H32	1.089754
C11	C12	1.524970
C12	H34	1.089395
C12	H33	1.091167
C12	C13	1.516661
C13	H35	1.097191
C13	H36	1.091754
C14	H37	1.097284
C14	H38	1.098218
C15	C21	1.440551
C15	C19	1.463789
C15	C20	1.393397
C16	H40	1.089054
C16	C17	1.518144
C16	H39	1.092076
C16	C18	1.517248
C17	C19	1.504702
C17	H42	1.096535
C17	H41	1.090027
C18	H44	1.090900
C18	C20	1.485626
C18	H43	1.096702
C21	C24	1.496328
C22	C25	1.404630
C22	C23	1.514506
C22	C26	1.392696
C23	H45	1.085722
C23	H46	1.091375
C24	C26	1.389908
C24	C27	1.380323
C25	C28	1.386161
C27	H47	1.081646
C27	C28	1.382715
C28	H48	1.080102
C29	H50	1.085175
C29	H49	1.090658
C29	H51	1.088226

Solvation input


CPCM Dielectric	-0.05974648Eh
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	-2161.10367894	Eh
Nuclear Repulsion	3349.19643706	Eh
Electronic Energy	-5510.30011600	Eh
One Electron Energy	-9629.66980503	Eh
Two Electron Energy	4119.36968903	Eh
Potential Energy	-4315.16485911	Eh
Kinetic Energy	2154.06118016	Eh
Virial Ratio	2.00326941
Dispersion correction	-0.031799362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.32921	9.25862	3.92941
y	16.33353	-15.64570	0.68783
z	1.32946	-0.62416	0.70530
μ [Debye]			10.29688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10367894	Eh
Final Single Point Energy	-2161.1354783
CPCM Dielectric	-0.05974648	Eh
Nuclear Repulsion	3349.19643706	Eh
Dispersion correction	-0.031799362	Eh

Report data

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