Oxazosulfyl_CONF13_octanol

Title:	Oxazosulfyl_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352091
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_CONF13_octanol
S	3.653717	-1.393985	0.611939
S	-4.356680	0.705031	-0.505401
F	-6.060708	-0.552684	1.001450
F	-4.387264	-1.760471	0.361050
F	-4.117909	-0.274569	1.902831
O	1.353704	0.097542	-1.048445
O	4.744194	-1.956429	1.404113
O	2.302121	-1.420553	1.165237
O	-4.630006	1.984840	0.120297
O	-5.062827	0.289514	-1.703084
N	0.692849	1.620582	0.433823
N	3.425725	2.592112	0.019191
C	4.069562	0.317233	0.304002
C	3.112165	1.306616	0.077285
C	-0.417340	1.032254	-0.135891
C	3.674018	-2.207094	-0.983304
C	-2.624635	0.476419	-0.704497
C	0.008515	0.079605	-1.057648
C	1.681216	1.028927	-0.123949
C	-1.769036	1.252440	0.065540
C	-2.186534	-0.479617	-1.631979
C	-0.835407	-0.696589	-1.825747
C	5.398551	0.692380	0.435393
C	3.183538	-3.636531	-0.834440
C	-4.757942	-0.563708	0.783444
C	5.721184	2.033354	0.341000
C	4.695770	2.945423	0.150807
H	3.049635	-1.636243	-1.668071
H	4.705474	-2.159686	-1.336027
H	-2.119734	1.993856	0.770902
H	-2.897980	-1.050386	-2.212942
H	-0.474663	-1.426618	-2.536587
H	6.169052	-0.042356	0.626091
H	3.784331	-4.205283	-0.125868
H	3.258247	-4.131253	-1.801859
H	2.141239	-3.674297	-0.521995
H	6.744539	2.367466	0.435697
H	4.905633	4.006891	0.101975

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	1.460704
S1	O7	1.460487
S1	C16	1.790631
S1	C13	1.787741
S2	C17	1.758375
S2	O10	1.451118
S2	O9	1.450557
S2	C25	1.852520
F3	C25	1.320927
F4	C25	1.322142
F5	C25	1.321465
O6	C19	1.352566
O6	C18	1.345340
N11	C19	1.279857
N11	C15	1.379574
N12	C27	1.324827
N12	C14	1.324460
C13	C23	1.387159
C13	C14	1.395309
C14	C19	1.471469
C15	C20	1.384247
C15	C18	1.392311
C16	C24	1.518559
C16	H29	1.091129
C16	H28	1.088407
C17	C20	1.388242
C17	C21	1.402198
C18	C22	1.380093
C20	H30	1.081768
C21	C22	1.382088
C21	H31	1.081411
C22	H32	1.080913
C23	H33	1.081607
C23	C26	1.382466
C24	H36	1.088777
C24	H34	1.089268
C24	H35	1.089142
C26	H37	1.080673
C26	C27	1.385466
C27	H38	1.083117

Solvation input


CPCM Dielectric	-0.04390509Eh
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	-2159.91433765	Eh
Nuclear Repulsion	2951.67052808	Eh
Electronic Energy	-5111.58486572	Eh
One Electron Energy	-8840.48149293	Eh
Two Electron Energy	3728.89662720	Eh
Potential Energy	-4312.98641207	Eh
Kinetic Energy	2153.07207442	Eh
Virial Ratio	2.00317791
Dispersion correction	-0.020367005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.06800	-36.76863	4.29937
y	-7.00014	6.05675	-0.94339
z	-10.79765	8.41045	-2.38720
μ [Debye]			12.72761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.91433765	Eh
Final Single Point Energy	-2159.93470465
CPCM Dielectric	-0.04390509	Eh
Nuclear Repulsion	2951.67052808	Eh
Dispersion correction	-0.020367005	Eh

Report data

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