Oxazosulfyl_CONF8_octanol

Title:	Oxazosulfyl_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352084
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_CONF8_octanol
S	3.252787	-1.569976	-0.352632
S	-4.304125	0.629371	0.267986
F	-5.580988	-1.624595	0.443317
F	-4.232470	-1.504337	-1.242002
F	-3.451341	-1.800733	0.746278
O	1.212772	1.433061	-1.200936
O	1.859131	-1.384366	-0.748558
O	4.173274	-2.215028	-1.283822
O	-4.465317	0.842855	1.693909
O	-5.242252	1.183055	-0.690907
N	0.851619	0.980662	0.951122
N	3.725263	2.373549	0.374690
C	3.950243	0.030986	0.019097
C	3.186362	1.184330	0.153131
C	-0.361608	1.055423	0.294726
C	3.316264	-2.454579	1.201904
C	-2.650002	0.964757	-0.215329
C	-0.121635	1.337318	-1.047721
C	1.713557	1.179213	0.029041
C	-1.653577	0.861806	0.747861
C	-2.401760	1.265818	-1.560817
C	-1.107831	1.468004	-2.004172
C	5.331585	0.126536	0.124255
C	2.435757	-1.859044	2.278555
C	-4.395348	-1.207585	0.035922
C	5.888426	1.366350	0.368669
C	5.043135	2.459468	0.484736
H	3.012761	-3.474119	0.946892
H	4.366955	-2.485085	1.496416
H	-1.857197	0.638859	1.786886
H	-3.217920	1.347619	-2.265289
H	-0.892038	1.699313	-3.037696
H	5.964897	-0.744263	0.013214
H	2.547911	-2.457725	3.182165
H	1.384346	-1.874226	1.999154
H	2.719817	-0.837232	2.527592
H	6.958702	1.487411	0.457206
H	5.447081	3.448019	0.665629

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	1.789730
S1	O8	1.459624
S1	O7	1.460646
S1	C13	1.785415
S2	C17	1.755620
S2	C25	1.853802
S2	O9	1.450798
S2	O10	1.451249
F3	C25	1.321215
F4	C25	1.321999
F5	C25	1.321960
O6	C19	1.352061
O6	C18	1.346582
N11	C19	1.277730
N11	C15	1.381436
N12	C27	1.325247
N12	C14	1.324290
C13	C23	1.388630
C13	C14	1.389850
C14	C19	1.478032
C15	C18	1.392557
C15	C20	1.382752
C16	H29	1.091613
C16	C24	1.512988
C16	H28	1.093895
C17	C21	1.400928
C17	C20	1.389675
C18	C22	1.380022
C20	H30	1.082007
C21	C22	1.382641
C21	H31	1.081244
C22	H32	1.080853
C23	H33	1.082453
C23	C26	1.380923
C24	H36	1.089408
C24	H34	1.089729
C24	H35	1.088008
C26	H37	1.080734
C26	C27	1.386685
C27	H38	1.083110

Solvation input


CPCM Dielectric	-0.04091768Eh
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	-2159.91306346	Eh
Nuclear Repulsion	2985.76978705	Eh
Electronic Energy	-5145.68285052	Eh
One Electron Energy	-8909.30233073	Eh
Two Electron Energy	3763.61948021	Eh
Potential Energy	-4312.98759390	Eh
Kinetic Energy	2153.07453044	Eh
Virial Ratio	2.00317617
Dispersion correction	-0.021232751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.39975	-32.86161	4.53814
y	1.36126	-1.48239	-0.12114
z	7.35405	-6.59071	0.76334
μ [Debye]			11.70114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.91306346	Eh
Final Single Point Energy	-2159.93429621
CPCM Dielectric	-0.04091768	Eh
Nuclear Repulsion	2985.76978705	Eh
Dispersion correction	-0.021232751	Eh

Report data

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