thiazopyr_CONF9_octanol

Title:	thiazopyr_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378285
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17F5N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
thiazopyr_CONF9_octanol
S	2.542250	-0.957037	-1.985534
F	1.483557	3.687135	0.030247
F	2.535560	2.328141	1.314576
F	2.714519	2.155758	-0.827341
F	-3.777151	1.439437	1.226734
F	-3.357794	2.487386	-0.643023
O	-3.528167	-0.549982	-0.978672
O	-3.225789	-1.536240	1.004543
N	-0.483032	2.072680	0.379678
N	2.999177	-0.628882	0.568602
C	-0.281581	-2.164521	-0.287328
C	0.356914	-2.977947	0.854471
C	-0.356439	-0.678542	-0.060090
C	0.799345	0.116784	-0.074402
C	-1.574138	-0.027374	0.150248
C	0.670808	1.483631	0.149832
C	0.371481	-4.448408	0.455044
C	-0.343526	-2.788119	2.192350
C	2.134669	-0.473266	-0.332979
C	-1.582209	1.346461	0.364360
C	4.254348	-1.263327	-1.450273
C	4.204651	-1.266132	0.087964
C	1.861616	2.420661	0.164890
C	-2.864062	-0.794264	0.130997
C	-2.832821	2.158338	0.566548
C	-4.801703	-1.184322	-1.140684
H	-1.274749	-2.569115	-0.488190
H	0.292661	-2.347309	-1.198515
H	1.393312	-2.653319	0.971598
H	0.908159	-4.606340	-0.482521
H	-0.643007	-4.833354	0.326115
H	0.859214	-5.056301	1.218918
H	-0.367430	-1.742722	2.504683
H	0.180652	-3.343754	2.971833
H	-1.370588	-3.154447	2.165514
H	4.890299	-0.469502	-1.839037
H	4.601195	-2.213331	-1.851170
H	4.218414	-2.286895	0.478555
H	5.076627	-0.758514	0.500256
H	-2.628636	3.072231	1.124716
H	-4.705335	-2.269793	-1.137308
H	-5.173225	-0.857934	-2.107552
H	-5.498453	-0.876020	-0.361522

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	C19	1.769490
S1	C21	1.819780
F2	C23	1.328538
F3	C23	1.335866
F4	C23	1.334968
F5	C25	1.358095
F6	C25	1.359018
O7	C24	1.316083
O7	C26	1.431967
O8	C24	1.201856
N9	C20	1.317505
N9	C16	1.315734
N10	C19	1.258745
N10	C22	1.445776
C11	H27	1.091066
C11	C13	1.505116
C11	H28	1.092441
C11	C12	1.540468
C12	C17	1.523814
C12	H29	1.092347
C12	C18	1.522029
C13	C15	1.396801
C13	C14	1.403063
C14	C16	1.391069
C14	C19	1.482603
C15	C20	1.390443
C15	C24	1.500798
C16	C23	1.515347
C17	H32	1.091293
C17	H30	1.091785
C17	H31	1.092699
C18	H34	1.091369
C18	H33	1.091319
C18	H35	1.090767
C20	C25	1.504678
C21	C22	1.539042
C21	H37	1.087901
C21	H36	1.088912
C22	H38	1.093027
C22	H39	1.089955
C25	H40	1.090158
C26	H42	1.085998
C26	H41	1.089746
C26	H43	1.089773

Solvation input


CPCM Dielectric	-0.02679951Eh
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	-1777.52093819	Eh
Nuclear Repulsion	2820.58924424	Eh
Electronic Energy	-4598.11018243	Eh
One Electron Energy	-8057.59277053	Eh
Two Electron Energy	3459.48258810	Eh
Potential Energy	-3549.14406585	Eh
Kinetic Energy	1771.62312766	Eh
Virial Ratio	2.00332904
Dispersion correction	-0.024852641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.86604	-0.08790	0.77815
y	-46.51792	44.68165	-1.83626
z	1.80774	-3.06834	-1.26060
μ [Debye]			5.99697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.52093819	Eh
Final Single Point Energy	-1777.54579083
CPCM Dielectric	-0.02679951	Eh
Nuclear Repulsion	2820.58924424	Eh
Dispersion correction	-0.024852641	Eh

Report data

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