Oxazosulfyl_CONF5_octanol

Title:	Oxazosulfyl_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352085
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_CONF5_octanol
S	3.758369	-1.464111	-0.350860
S	-4.171651	-0.664947	-0.299823
F	-4.346228	0.605499	1.978177
F	-5.030861	1.743412	0.277296
F	-6.236773	0.126450	1.047976
O	1.081937	1.591491	-1.094100
O	2.705654	-1.413945	-1.362491
O	5.048956	-2.040893	-0.719316
O	-4.946096	-0.636176	-1.526683
O	-4.036483	-1.879599	0.482294
N	0.905284	0.159688	0.600670
N	3.376458	2.480417	0.378245
C	4.078185	0.214108	0.169539
C	3.099772	1.204750	0.157899
C	-0.329017	0.294452	-0.002866
C	3.158167	-2.303342	1.110168
C	-2.596006	0.068259	-0.563042
C	-0.203889	1.190736	-1.060989
C	1.674297	0.923036	-0.081068
C	-1.550823	-0.293044	0.276724
C	-2.459866	0.967219	-1.630081
C	-1.238265	1.555016	-1.898649
C	5.383776	0.570575	0.471565
C	2.751062	-3.726891	0.776353
C	-5.001339	0.543986	0.832116
C	5.660988	1.898892	0.735685
C	4.627287	2.818356	0.657413
H	3.968580	-2.268780	1.840239
H	2.318535	-1.721709	1.491125
H	-1.664331	-0.997132	1.090281
H	-3.304229	1.201999	-2.263169
H	-1.110122	2.247356	-2.718633
H	6.174617	-0.167412	0.485573
H	3.579485	-4.309285	0.375786
H	1.923729	-3.755159	0.069044
H	2.418694	-4.212943	1.692876
H	6.664779	2.219679	0.975038
H	4.814620	3.871658	0.826067

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	1.460840
S1	O7	1.460864
S1	C16	1.788618
S1	C13	1.785922
S2	C25	1.852346
S2	C17	1.757707
S2	O9	1.451130
S2	O10	1.450985
F3	C25	1.321518
F4	C25	1.321862
F5	C25	1.321828
O6	C18	1.347238
O6	C19	1.350539
N11	C15	1.380549
N11	C19	1.280175
N12	C27	1.325410
N12	C14	1.323795
C13	C23	1.386671
C13	C14	1.392408
C14	C19	1.472565
C15	C20	1.384244
C15	C18	1.392338
C16	C24	1.517781
C16	H28	1.091315
C16	H29	1.090141
C17	C20	1.388580
C17	C21	1.401869
C18	C22	1.379967
C20	H30	1.081896
C21	C22	1.382007
C21	H31	1.081143
C22	H32	1.080800
C23	H33	1.081781
C23	C26	1.382401
C24	H35	1.088837
C24	H36	1.089371
C24	H34	1.089000
C26	C27	1.385669
C26	H37	1.080644
C27	H38	1.083043

Solvation input


CPCM Dielectric	-0.03807436Eh
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	-2159.91545327	Eh
Nuclear Repulsion	2941.77068405	Eh
Electronic Energy	-5101.68613731	Eh
One Electron Energy	-8820.95257786	Eh
Two Electron Energy	3719.26644055	Eh
Potential Energy	-4312.98567377	Eh
Kinetic Energy	2153.07022050	Eh
Virial Ratio	2.00317929
Dispersion correction	-0.020102488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.07591	-36.15059	2.92532
y	-9.84635	12.00233	2.15598
z	0.68132	1.14041	1.82173
μ [Debye]			10.33248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.91545327	Eh
Final Single Point Energy	-2159.93555576
CPCM Dielectric	-0.03807436	Eh
Nuclear Repulsion	2941.77068405	Eh
Dispersion correction	-0.020102488	Eh

Report data

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