thiazopyr_CONF39_water

Title:	thiazopyr_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378272
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_CONF39_water
S	3.068693	-1.259734	0.748355
F	2.211576	2.841380	-0.872852
F	1.447376	3.520865	1.013544
F	2.811811	1.865997	0.949974
F	-3.857293	1.525320	-0.471602
F	-2.820125	3.311521	0.223502
O	-3.109929	-1.422562	-1.150532
O	-3.550101	-0.975347	0.997196
N	-0.570857	2.035140	0.376060
N	2.613163	-0.277966	-1.633292
C	-0.208870	-2.159092	-0.482059
C	-0.690689	-3.095016	0.640989
C	-0.341712	-0.687554	-0.197392
C	0.786736	0.140077	-0.128106
C	-1.584818	-0.083746	0.012026
C	0.609583	1.481240	0.192030
C	-0.027117	-2.791901	1.976928
C	-0.429293	-4.535574	0.221793
C	2.127549	-0.394332	-0.469487
C	-1.645564	1.281378	0.269348
C	4.491235	-1.225702	-0.384671
C	3.878492	-0.973747	-1.762498
C	1.778471	2.434613	0.324839
C	-2.855824	-0.874735	0.015701
C	-2.968505	1.990926	0.453386
C	-4.282810	-2.241709	-1.253523
H	-0.750813	-2.392395	-1.400782
H	0.834151	-2.399074	-0.688001
H	-1.770316	-2.990126	0.770983
H	-0.199673	-1.764761	2.303835
H	1.051295	-2.950613	1.925698
H	-0.419244	-3.448849	2.754583
H	0.640096	-4.718928	0.095762
H	-0.922920	-4.775169	-0.721466
H	-0.798650	-5.232744	0.975017
H	5.027653	-2.170346	-0.338022
H	5.163192	-0.424072	-0.082070
H	4.560400	-0.400104	-2.387617
H	3.686211	-1.915563	-2.281867
H	-3.394549	1.852494	1.447682
H	-4.237924	-3.079721	-0.558905
H	-4.292854	-2.614845	-2.272513
H	-5.183817	-1.657803	-1.070686

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	C21	1.818937
S1	C19	1.765733
F2	C23	1.336975
F3	C23	1.328112
F4	C23	1.334882
F5	C25	1.364674
F6	C25	1.348642
O7	C24	1.313310
O7	C26	1.434315
O8	C24	1.206431
N9	C20	1.317019
N9	C16	1.316856
N10	C22	1.449780
N10	C19	1.266414
C11	C13	1.504695
C11	H28	1.089907
C11	H27	1.091872
C11	C12	1.539266
C12	C18	1.522912
C12	H29	1.092472
C12	C17	1.522150
C13	C14	1.401131
C13	C15	1.397767
C14	C19	1.483211
C14	C16	1.390176
C15	C20	1.390492
C15	C24	1.497042
C16	C23	1.514218
C17	H31	1.091232
C17	H30	1.091632
C17	H32	1.090913
C18	H35	1.090787
C18	H34	1.091243
C18	H33	1.092289
C20	C25	1.512449
C21	C22	1.528837
C21	H36	1.087324
C21	H37	1.088900
C22	H38	1.088503
C22	H39	1.092581
C25	H40	1.090551
C26	H43	1.089123
C26	H41	1.089391
C26	H42	1.085206

Solvation input


CPCM Dielectric	-0.03339197Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.51443925	Eh
Nuclear Repulsion	2822.72318535	Eh
Electronic Energy	-4600.23762461	Eh
One Electron Energy	-8061.70408149	Eh
Two Electron Energy	3461.46645689	Eh
Potential Energy	-3549.13150780	Eh
Kinetic Energy	1771.61706855	Eh
Virial Ratio	2.00332881
Dispersion correction	-0.025022751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90494	1.66706	0.76212
y	-50.97205	47.56163	-3.41042
z	-2.57523	1.94564	-0.62959
μ [Debye]			9.02541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.51443925	Eh
Final Single Point Energy	-1777.539462
CPCM Dielectric	-0.03339197	Eh
Nuclear Repulsion	2822.72318535	Eh
Dispersion correction	-0.025022751	Eh

Report data

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