thiazopyr_CONF2_octanol

Title:	thiazopyr_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378298
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_CONF2_octanol
S	2.974920	-0.950337	1.563938
F	2.856506	2.150868	0.563195
F	2.284796	2.328199	-1.504459
F	1.491343	3.691289	-0.046309
F	-3.733051	1.618932	1.158178
F	-3.473987	2.077047	-0.963439
O	-3.610798	-0.824012	-0.384205
O	-2.965910	-1.414017	1.672248
N	-0.512459	2.073041	0.032783
N	2.813816	-0.692021	-1.033258
C	-0.141656	-2.187731	0.320836
C	0.039782	-2.831097	-1.068113
C	-0.290626	-0.693703	0.276755
C	0.839724	0.115211	0.095750
C	-1.532138	-0.054357	0.346405
C	0.665391	1.488621	-0.020477
C	-1.194724	-2.678121	-1.945106
C	0.397088	-4.300837	-0.886072
C	2.194122	-0.486224	0.042606
C	-1.586924	1.329992	0.212648
C	4.510121	-1.270029	0.641086
C	4.078292	-1.364097	-0.829870
C	1.833252	2.424769	-0.250506
C	-2.776395	-0.841697	0.631096
C	-2.862816	2.130804	0.248227
C	-4.855347	-1.513410	-0.227683
H	0.724227	-2.438564	0.936674
H	-0.995912	-2.651490	0.813055
H	0.875591	-2.338074	-1.571638
H	-1.437596	-1.633413	-2.144680
H	-2.068959	-3.150182	-1.490071
H	-1.032372	-3.156032	-2.912858
H	1.308978	-4.421689	-0.298132
H	0.560060	-4.786375	-1.849706
H	-0.401739	-4.843180	-0.374267
H	4.970424	-2.190323	0.994547
H	5.201067	-0.445710	0.813161
H	4.837070	-0.932273	-1.482343
H	3.949671	-2.405976	-1.136146
H	-2.665364	3.173791	0.497251
H	-4.699616	-2.569586	-0.009255
H	-5.369755	-1.413103	-1.178883
H	-5.458636	-1.062721	0.560282

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	1.771863
S1	C21	1.819533
F2	C23	1.335732
F3	C23	1.336269
F4	C23	1.327656
F5	C25	1.359166
F6	C25	1.358144
O7	C24	1.314297
O7	C26	1.431318
O8	C24	1.203106
N9	C20	1.318692
N9	C16	1.315946
N10	C19	1.258514
N10	C22	1.446358
C11	H27	1.091754
C11	C12	1.541434
C11	H28	1.089544
C11	C13	1.502084
C12	C18	1.523464
C12	H29	1.093246
C12	C17	1.522013
C13	C15	1.398201
C13	C14	1.401712
C14	C16	1.389300
C14	C19	1.482883
C15	C24	1.499710
C15	C20	1.391874
C16	C23	1.514327
C17	H30	1.090977
C17	H32	1.091467
C17	H31	1.092788
C18	H34	1.091283
C18	H33	1.091706
C18	H35	1.092797
C20	C25	1.506807
C21	C22	1.535916
C21	H36	1.088005
C21	H37	1.089274
C22	H39	1.093554
C22	H38	1.089925
C25	H40	1.090331
C26	H43	1.089939
C26	H41	1.089711
C26	H42	1.086029

Solvation input


CPCM Dielectric	-0.02611814Eh
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	-1777.52215588	Eh
Nuclear Repulsion	2825.01776394	Eh
Electronic Energy	-4602.53991982	Eh
One Electron Energy	-8066.27437394	Eh
Two Electron Energy	3463.73445411	Eh
Potential Energy	-3549.14463725	Eh
Kinetic Energy	1771.62248137	Eh
Virial Ratio	2.00333010
Dispersion correction	-0.025280802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.28068	2.04359	0.76291
y	-46.29776	44.37288	-1.92488
z	-8.60181	8.20664	-0.39517
μ [Debye]			5.35792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.52215588	Eh
Final Single Point Energy	-1777.54743668
CPCM Dielectric	-0.02611814	Eh
Nuclear Repulsion	2825.01776394	Eh
Dispersion correction	-0.025280802	Eh

Report data

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