Oxazosulfyl_CONF3_water

Title:	Oxazosulfyl_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352076
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11F3N2O5S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Oxazosulfyl_CONF3_water
S	3.214361	-1.506090	-0.063552
S	-4.268783	0.591132	0.400534
F	-3.541714	-1.917093	0.420925
F	-5.653283	-1.591162	0.100334
F	-4.244002	-1.208631	-1.491322
O	1.149198	1.681785	-1.250032
O	2.020899	-1.399129	-0.903948
O	4.259795	-2.436356	-0.485338
O	-4.325734	0.526942	1.849629
O	-5.246867	1.351533	-0.356361
N	0.914463	0.874149	0.815262
N	3.733930	2.489654	-0.054902
C	3.950780	0.117853	0.052180
C	3.192886	1.281537	-0.036158
C	-0.332978	1.019889	0.243658
C	2.747660	-1.900623	1.616010
C	-2.644419	0.984006	-0.134131
C	-0.176163	1.527431	-1.042663
C	1.722860	1.249536	-0.102921
C	-1.592030	0.730851	0.734516
C	-2.481590	1.504936	-1.425024
C	-1.218728	1.793923	-1.906393
C	5.328384	0.224281	0.167380
C	2.035829	-3.239217	1.672497
C	-4.438628	-1.159804	-0.185215
C	5.888565	1.488717	0.180129
C	5.053484	2.586155	0.051876
H	3.671267	-1.899212	2.196758
H	2.113727	-1.087914	1.968731
H	-1.731463	0.332834	1.730409
H	-3.338639	1.690508	-2.056950
H	-1.068495	2.194634	-2.898493
H	5.955764	-0.653698	0.238392
H	2.654080	-4.050260	1.291661
H	1.096917	-3.220331	1.122211
H	1.805516	-3.460431	2.713382
H	6.956706	1.621884	0.272361
H	5.462985	3.587824	0.034658

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C16	1.787287
S1	O8	1.461585
S1	O7	1.463577
S1	C13	1.786868
S2	C25	1.854111
S2	O9	1.451634
S2	O10	1.451809
S2	C17	1.754644
F3	C25	1.321116
F4	C25	1.320225
F5	C25	1.321431
O6	C19	1.353437
O6	C18	1.350337
N11	C19	1.279641
N11	C15	1.379884
N12	C27	1.327380
N12	C14	1.323868
C13	C23	1.386503
C13	C14	1.391534
C14	C19	1.471889
C15	C18	1.391694
C15	C20	1.381918
C16	H29	1.089394
C16	H28	1.091018
C16	C24	1.517145
C17	C21	1.401530
C17	C20	1.387861
C18	C22	1.379851
C20	H30	1.081509
C21	C22	1.382046
C21	H31	1.080879
C22	H32	1.080464
C23	H33	1.081432
C23	C26	1.383027
C24	H36	1.088771
C24	H34	1.088605
C24	H35	1.088452
C26	H37	1.080354
C26	C27	1.384983
C27	H38	1.082279

Solvation input


CPCM Dielectric	-0.04559171Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2159.91797983	Eh
Nuclear Repulsion	2976.14037502	Eh
Electronic Energy	-5136.05835485	Eh
One Electron Energy	-8889.81823108	Eh
Two Electron Energy	3753.75987624	Eh
Potential Energy	-4312.99864027	Eh
Kinetic Energy	2153.08066044	Eh
Virial Ratio	2.00317560
Dispersion correction	-0.020503754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.13512	-31.26368	3.87143
y	-0.54022	1.26618	0.72595
z	7.26088	-6.61559	0.64529
μ [Debye]			10.14537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.91797983	Eh
Final Single Point Energy	-2159.93848359
CPCM Dielectric	-0.04559171	Eh
Nuclear Repulsion	2976.14037502	Eh
Dispersion correction	-0.020503754	Eh

Report data

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