Oxazosulfyl_CONF5_gas

Title:	Oxazosulfyl_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352096
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_CONF5_gas
S	3.709725	-1.474216	-0.343125
S	-4.122094	-0.734473	-0.341843
F	-4.321457	0.525777	1.939526
F	-5.088888	1.630404	0.253421
F	-6.206173	-0.038858	1.044788
O	1.081335	1.688258	-1.043045
O	2.675743	-1.408627	-1.361863
O	4.994636	-2.091399	-0.635432
O	-4.865240	-0.696076	-1.582375
O	-3.926533	-1.945670	0.424683
N	0.936654	0.179152	0.586618
N	3.436584	2.501706	0.359145
C	4.071847	0.211693	0.158998
C	3.122626	1.232450	0.152078
C	-0.303420	0.326779	0.003227
C	3.053482	-2.253068	1.134605
C	-2.570034	0.076935	-0.559161
C	-0.197843	1.271799	-1.014059
C	1.690299	0.978052	-0.070949
C	-1.513188	-0.296539	0.256803
C	-2.454132	1.025201	-1.583481
C	-1.246635	1.652213	-1.827720
C	5.392373	0.539314	0.424332
C	2.679707	-3.695415	0.833076
C	-4.995231	0.429098	0.804045
C	5.711558	1.862073	0.672554
C	4.698459	2.806628	0.613242
H	3.834877	-2.186796	1.893339
H	2.193691	-1.664507	1.452781
H	-1.616335	-1.047880	1.027277
H	-3.308937	1.254079	-2.203922
H	-1.133179	2.379695	-2.618314
H	6.156069	-0.226527	0.409082
H	3.538834	-4.273479	0.498152
H	1.902575	-3.751950	0.073365
H	2.294602	-4.159974	1.739522
H	6.729048	2.159428	0.883106
H	4.911603	3.856667	0.774070

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	1.455113
S1	O7	1.453013
S1	C16	1.794701
S1	C13	1.795981
S2	C25	1.851844
S2	C17	1.764795
S2	O9	1.446603
S2	O10	1.446653
F3	C25	1.323871
F4	C25	1.324800
F5	C25	1.320349
O6	C18	1.345576
O6	C19	1.349148
N11	C15	1.378377
N11	C19	1.280085
N12	C27	1.322827
N12	C14	1.323804
C13	C23	1.386191
C13	C14	1.393920
C14	C19	1.471740
C15	C20	1.384328
C15	C18	1.392509
C16	C24	1.520195
C16	H28	1.091168
C16	H29	1.089440
C17	C20	1.386436
C17	C21	1.400669
C18	C22	1.380842
C20	H30	1.081103
C21	C22	1.382333
C21	H31	1.080751
C22	H32	1.080343
C23	H33	1.081655
C23	C26	1.383179
C24	H35	1.088251
C24	H36	1.088928
C24	H34	1.088316
C26	C27	1.386388
C26	H37	1.080758
C27	H38	1.083456

Total SCF energy

	Value	Units
Total Energy	-2159.89164941	Eh
Nuclear Repulsion	2947.08947352	Eh
Electronic Energy	-5106.98112293	Eh
One Electron Energy	-8831.15758188	Eh
Two Electron Energy	3724.17645895	Eh
Potential Energy	-4313.02733413	Eh
Kinetic Energy	2153.13568473	Eh
Virial Ratio	2.00313773
Dispersion correction	-0.020155546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.74971	-36.61521	2.13450
y	-9.17371	10.73872	1.56502
z	0.83653	0.37367	1.21020
μ [Debye]			7.39745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.89164941	Eh
Final Single Point Energy	-2159.91180495
Nuclear Repulsion	2947.08947352	Eh
Dispersion correction	-0.020155546	Eh

Report data

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