Oxazosulfyl_CONF3_gas

Title:	Oxazosulfyl_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352098
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_gas
S	3.397460	-1.586408	0.050537
S	-4.266821	0.598096	0.467687
F	-3.615332	-1.929589	0.246477
F	-5.733349	-1.526827	0.153893
F	-4.470530	-1.072618	-1.539365
O	1.136877	1.719278	-1.276182
O	2.351302	-1.618408	-0.957677
O	4.577164	-2.428215	-0.082592
O	-4.225821	0.431279	1.904305
O	-5.228390	1.450694	-0.195763
N	0.946812	0.631740	0.655608
N	3.698836	2.436169	-0.268868
C	4.003180	0.103161	0.123183
C	3.202610	1.216981	-0.129150
C	-0.312837	0.866471	0.150744
C	2.681857	-1.903746	1.666211
C	-2.642676	0.951570	-0.130255
C	-0.180346	1.543770	-1.058735
C	1.736113	1.137888	-0.216278
C	-1.565993	0.560736	0.650421
C	-2.503171	1.627349	-1.348902
C	-1.248091	1.941769	-1.839284
C	5.367990	0.292586	0.272322
C	2.026611	-3.275936	1.671209
C	-4.540249	-1.102728	-0.217617
C	5.878385	1.573819	0.162269
C	5.002830	2.608424	-0.128330
H	3.499093	-1.839147	2.385720
H	1.963547	-1.109448	1.864059
H	-1.692264	0.061798	1.600874
H	-3.382918	1.922541	-1.903247
H	-1.119127	2.469850	-2.773075
H	6.017930	-0.554613	0.444093
H	2.740451	-4.066947	1.449600
H	1.214041	-3.327116	0.949247
H	1.608692	-3.467057	2.658441
H	6.936520	1.763350	0.273420
H	5.365622	3.621423	-0.255138

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	1.796334
S1	O8	1.455357
S1	O7	1.453260
S1	C16	1.795325
S2	O9	1.446852
S2	C25	1.853971
S2	O10	1.446273
S2	C17	1.766444
F3	C25	1.324596
F4	C25	1.319609
F5	C25	1.323928
O6	C18	1.346537
O6	C19	1.349257
N11	C15	1.377208
N11	C19	1.280378
N12	C27	1.322809
N12	C14	1.323700
C13	C23	1.385940
C13	C14	1.394697
C14	C19	1.471211
C15	C18	1.392525
C15	C20	1.383312
C16	H28	1.090752
C16	H29	1.089047
C16	C24	1.520618
C17	C21	1.400443
C17	C20	1.386165
C18	C22	1.381209
C20	H30	1.080854
C21	C22	1.383676
C21	H31	1.080922
C22	H32	1.080494
C23	C26	1.383536
C23	H33	1.081514
C24	H36	1.088949
C24	H34	1.088291
C24	H35	1.088172
C26	C27	1.386164
C26	H37	1.080706
C27	H38	1.083451

Total SCF energy

	Value	Units
Total Energy	-2159.89156905	Eh
Nuclear Repulsion	2961.38957782	Eh
Electronic Energy	-5121.28114687	Eh
One Electron Energy	-8859.69092181	Eh
Two Electron Energy	3738.40977494	Eh
Potential Energy	-4313.02087631	Eh
Kinetic Energy	2153.12930726	Eh
Virial Ratio	2.00314067
Dispersion correction	-0.020178941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.93537	-32.56374	2.37163
y	-0.21472	0.95200	0.73728
z	7.44062	-7.15581	0.28482
μ [Debye]			6.35416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.89156905	Eh
Final Single Point Energy	-2159.91174799
Nuclear Repulsion	2961.38957782	Eh
Dispersion correction	-0.020178941	Eh

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