Oxazosulfyl_CONF1_gas

Title:	Oxazosulfyl_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352100
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_CONF1_gas
S	3.701587	-1.523294	-0.534775
S	-4.203063	-0.701127	-0.339701
F	-4.363317	0.552726	1.953285
F	-5.063901	1.702280	0.267884
F	-6.262164	0.079450	1.037027
O	1.059063	1.603455	-1.019417
O	2.658533	-1.376254	-1.535432
O	4.996094	-2.089524	-0.883303
O	-4.953680	-0.633559	-1.574319
O	-4.049555	-1.919916	0.423961
N	0.888775	0.060059	0.575815
N	3.378652	2.370230	0.503822
C	4.046738	0.114990	0.114934
C	3.083559	1.118465	0.190614
C	-0.348184	0.238342	-0.008383
C	3.048428	-2.442974	0.861450
C	-2.623223	0.054282	-0.566389
C	-0.225118	1.202004	-1.006022
C	1.653663	0.866764	-0.058933
C	-1.572597	-0.359488	0.238600
C	-2.486150	1.012784	-1.578683
C	-1.265071	1.616109	-1.814526
C	5.363165	0.438790	0.405075
C	4.075749	-2.665675	1.953387
C	-5.029191	0.494026	0.810524
C	5.663140	1.740377	0.763727
C	4.635991	2.671223	0.784365
H	2.167900	-1.901049	1.207368
H	2.713592	-3.385637	0.420658
H	-1.693328	-1.117975	0.999460
H	-3.336222	1.271411	-2.193978
H	-1.135914	2.354309	-2.592720
H	6.137293	-0.312342	0.325798
H	3.627757	-3.252262	2.754458
H	4.413664	-1.726698	2.391977
H	4.942488	-3.208982	1.583441
H	6.676366	2.034086	0.998611
H	4.833540	3.707091	1.033018

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	1.794957
S1	O8	1.455279
S1	O7	1.452893
S1	C13	1.795891
S2	C25	1.853077
S2	C17	1.765765
S2	O9	1.446469
S2	O10	1.446441
F3	C25	1.323910
F4	C25	1.324968
F5	C25	1.320378
O6	C18	1.345535
O6	C19	1.348626
N11	C15	1.379543
N11	C19	1.280130
N12	C14	1.323667
N12	C27	1.322952
C13	C23	1.386365
C13	C14	1.392984
C14	C19	1.473170
C15	C20	1.384770
C15	C18	1.392506
C16	H28	1.090262
C16	C24	1.515688
C16	H29	1.093173
C17	C20	1.386733
C17	C21	1.400805
C18	C22	1.380820
C20	H30	1.081104
C21	C22	1.382265
C21	H31	1.080786
C22	H32	1.080373
C23	H33	1.081554
C23	C26	1.383020
C24	H35	1.090058
C24	H34	1.089264
C24	H36	1.087786
C26	H37	1.080769
C26	C27	1.386339
C27	H38	1.083456

Total SCF energy

	Value	Units
Total Energy	-2159.89189311	Eh
Nuclear Repulsion	2943.35329232	Eh
Electronic Energy	-5103.24518543	Eh
One Electron Energy	-8823.60541349	Eh
Two Electron Energy	3720.36022806	Eh
Potential Energy	-4313.01524036	Eh
Kinetic Energy	2153.12334725	Eh
Virial Ratio	2.00314359
Dispersion correction	-0.020511531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.33678	-40.04482	2.29196
y	-7.42018	8.86310	1.44292
z	3.52271	-2.19955	1.32316
μ [Debye]			7.66166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.89189311	Eh
Final Single Point Energy	-2159.91240464
Nuclear Repulsion	2943.35329232	Eh
Dispersion correction	-0.020511531	Eh

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