Oxazosulfyl_CONF3_octanol

Title:	Oxazosulfyl_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352087
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_octanol
S	3.263647	-1.525852	-0.016851
S	-4.260291	0.574992	0.418712
F	-3.496212	-1.919826	0.353777
F	-5.622909	-1.619260	0.115114
F	-4.277066	-1.180579	-1.516612
O	1.145747	1.708416	-1.245938
O	2.123868	-1.453240	-0.928020
O	4.355893	-2.439076	-0.340129
O	-4.296698	0.471695	1.865526
O	-5.244765	1.346436	-0.315316
N	0.929617	0.803487	0.775952
N	3.730437	2.475288	-0.136813
C	3.967940	0.114211	0.085626
C	3.199325	1.265833	-0.062129
C	-0.323363	0.981878	0.228872
C	2.697167	-1.898638	1.638761
C	-2.639417	0.981620	-0.121619
C	-0.175815	1.546928	-1.035160
C	1.729860	1.224886	-0.128764
C	-1.579577	0.684568	0.723137
C	-2.486327	1.552149	-1.392294
C	-1.226729	1.854169	-1.875513
C	5.343431	0.242124	0.200534
C	1.987775	-3.240243	1.664914
C	-4.425603	-1.162102	-0.203168
C	5.892087	1.511067	0.155726
C	5.046810	2.593351	-0.030362
H	3.583919	-1.890787	2.274871
H	2.038300	-1.086290	1.945226
H	-1.710582	0.250149	1.705075
H	-3.349774	1.768800	-2.005952
H	-1.085389	2.295213	-2.852096
H	5.978250	-0.627107	0.307707
H	2.629304	-4.053489	1.328046
H	1.082866	-3.230161	1.058997
H	1.695370	-3.454437	2.692130
H	6.959141	1.657819	0.243483
H	5.445687	3.598099	-0.095553

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	C13	1.787830
S1	O8	1.459962
S1	O7	1.461026
S1	C16	1.789112
S2	O9	1.450954
S2	C25	1.852447
S2	O10	1.450211
S2	C17	1.756285
F3	C25	1.322158
F4	C25	1.320545
F5	C25	1.321945
O6	C18	1.347973
O6	C19	1.350210
N11	C15	1.378796
N11	C19	1.279249
N12	C27	1.325937
N12	C14	1.323042
C13	C23	1.386197
C13	C14	1.392420
C14	C19	1.471545
C15	C18	1.392418
C15	C20	1.382304
C16	H28	1.091342
C16	H29	1.089925
C16	C24	1.517836
C17	C21	1.401269
C17	C20	1.387485
C18	C22	1.380221
C20	H30	1.081704
C21	C22	1.382499
C21	H31	1.081228
C22	H32	1.080838
C23	C26	1.383202
C23	H33	1.081686
C24	H36	1.089290
C24	H34	1.089224
C24	H35	1.089081
C26	C27	1.385807
C26	H37	1.080667
C27	H38	1.082992

Solvation input


CPCM Dielectric	-0.03750685Eh
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	-2159.91506879	Eh
Nuclear Repulsion	2974.81952942	Eh
Electronic Energy	-5134.73459821	Eh
One Electron Energy	-8887.04844762	Eh
Two Electron Energy	3752.31384941	Eh
Potential Energy	-4313.01304858	Eh
Kinetic Energy	2153.09797979	Eh
Virial Ratio	2.00316618
Dispersion correction	-0.020430129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.70071	-31.18196	3.51875
y	-0.32016	1.14909	0.82892
z	7.29794	-6.73783	0.56011
μ [Debye]			9.29841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.91506879	Eh
Final Single Point Energy	-2159.93549892
CPCM Dielectric	-0.03750685	Eh
Nuclear Repulsion	2974.81952942	Eh
Dispersion correction	-0.020430129	Eh

Report data

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