Oxazosulfyl_CONF15_octanol

Title:	Oxazosulfyl_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352089
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_CONF15_octanol
S	3.474958	-1.516830	0.848355
S	-4.349766	0.780697	-0.331343
F	-6.017017	-0.811046	0.871792
F	-4.409165	-1.824308	-0.153748
F	-4.030336	-0.814726	1.716817
O	1.328197	0.349459	-1.264522
O	4.142171	-1.924889	2.080519
O	2.015992	-1.546088	0.791419
O	-4.574834	1.857495	0.614776
O	-5.110902	0.686912	-1.563218
N	0.743462	1.375857	0.624288
N	3.552727	2.410656	-0.081472
C	4.010487	0.149021	0.497774
C	3.145157	1.163483	0.104641
C	-0.396453	0.982803	-0.049214
C	4.141232	-2.488616	-0.498546
C	-2.632049	0.611499	-0.659948
C	-0.017785	0.341566	-1.225502
C	1.698404	0.963691	-0.118413
C	-1.735397	1.131799	0.264251
C	-2.242412	-0.031401	-1.843017
C	-0.902247	-0.176664	-2.149701
C	5.350582	0.452123	0.699655
C	3.557636	-2.142046	-1.851001
C	-4.725960	-0.780414	0.593849
C	5.773784	1.748263	0.481916
C	4.834406	2.692914	0.097155
H	5.224518	-2.357625	-0.470845
H	3.925286	-3.523027	-0.216998
H	-2.048134	1.633660	1.170112
H	-2.982553	-0.411513	-2.533650
H	-0.578522	-0.665440	-3.057877
H	6.053933	-0.303389	1.025834
H	3.765198	-1.112379	-2.140914
H	2.483722	-2.313222	-1.886931
H	4.018918	-2.787746	-2.597780
H	6.808550	2.027357	0.620332
H	5.127565	3.721968	-0.071006

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	O8	1.460370
S1	C16	1.789534
S1	O7	1.459422
S1	C13	1.784589
S2	C17	1.757032
S2	O10	1.451082
S2	O9	1.450962
S2	C25	1.853259
F3	C25	1.320992
F4	C25	1.322488
F5	C25	1.321411
O6	C19	1.351999
O6	C18	1.346571
N11	C15	1.381124
N11	C19	1.278045
N12	C27	1.324492
N12	C14	1.325214
C13	C23	1.388698
C13	C14	1.390138
C14	C19	1.477418
C15	C20	1.383196
C15	C18	1.392203
C16	H29	1.093576
C16	H28	1.091529
C16	C24	1.513218
C17	C20	1.388827
C17	C21	1.401710
C18	C22	1.380210
C20	H30	1.081782
C21	C22	1.382461
C21	H31	1.081327
C22	H32	1.080964
C23	H33	1.082540
C23	C26	1.380757
C24	H34	1.089654
C24	H35	1.088064
C24	H36	1.089674
C26	H37	1.080645
C26	C27	1.386664
C27	H38	1.083131

Solvation input


CPCM Dielectric	-0.04524341Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2159.91358275	Eh
Nuclear Repulsion	2961.31471448	Eh
Electronic Energy	-5121.22829723	Eh
One Electron Energy	-8860.27035006	Eh
Two Electron Energy	3739.04205283	Eh
Potential Energy	-4312.98410646	Eh
Kinetic Energy	2153.07052371	Eh
Virial Ratio	2.00317828
Dispersion correction	-0.021082820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.37163	-38.12695	5.24468
y	-2.55629	1.50858	-1.04771
z	-11.84028	9.33813	-2.50214
μ [Debye]			15.00848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.91358275	Eh
Final Single Point Energy	-2159.93466557
CPCM Dielectric	-0.04524341	Eh
Nuclear Repulsion	2961.31471448	Eh
Dispersion correction	-0.021082820	Eh

Report data

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