thiazopyr_CONF20_water

Title:	thiazopyr_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378277
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_CONF20_water
S	3.217141	-0.766686	0.795239
F	2.787708	2.121860	-0.669933
F	1.487808	3.661914	0.053934
F	2.416651	2.318109	1.444689
F	-3.803167	1.360506	1.238039
F	-3.331013	2.641524	-0.459328
O	-3.585356	-0.501571	-1.071585
O	-3.225543	-1.565742	0.862775
N	-0.484911	2.042352	0.442126
N	2.404206	-0.887517	-1.689730
C	-0.372937	-2.098419	-0.686595
C	0.317217	-3.066159	0.290465
C	-0.403157	-0.651886	-0.269365
C	0.768505	0.122133	-0.215579
C	-1.605397	-0.013657	0.045203
C	0.659404	1.462849	0.140163
C	0.204898	-4.481552	-0.262218
C	-0.239564	-2.985696	1.704302
C	2.079123	-0.494867	-0.532381
C	-1.593630	1.331773	0.393006
C	4.476310	-1.233833	-0.429140
C	3.677803	-1.582440	-1.687596
C	1.849707	2.395891	0.236745
C	-2.893540	-0.780617	0.012086
C	-2.829147	2.136601	0.698555
C	-4.840966	-1.176730	-1.243029
H	-1.386830	-2.458668	-0.865691
H	0.132139	-2.161131	-1.651191
H	1.379415	-2.815806	0.339102
H	0.629304	-4.556084	-1.264990
H	-0.837978	-4.802315	-0.316959
H	0.736020	-5.190648	0.374511
H	0.307600	-3.661725	2.363956
H	-1.290607	-3.277199	1.740116
H	-0.152612	-1.982748	2.126793
H	5.055201	-2.078622	-0.062265
H	5.146694	-0.389934	-0.587835
H	4.243715	-1.332383	-2.583349
H	3.468279	-2.654515	-1.731126
H	-2.613699	2.958594	1.380089
H	-4.696546	-2.254220	-1.314863
H	-5.251465	-0.802818	-2.175724
H	-5.524108	-0.948917	-0.426264

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	1.817371
S1	C19	1.769617
F2	C23	1.333043
F3	C23	1.329363
F4	C23	1.336639
F5	C25	1.357233
F6	C25	1.359231
O7	C24	1.315606
O7	C26	1.435893
O8	C24	1.204292
N9	C20	1.317799
N9	C16	1.317749
N10	C19	1.264638
N10	C22	1.450852
C11	H28	1.090633
C11	H27	1.090795
C11	C13	1.505806
C11	C12	1.538662
C12	H29	1.092386
C12	C17	1.523618
C12	C18	1.521649
C13	C15	1.397022
C13	C14	1.405272
C14	C19	1.482826
C14	C16	1.391393
C15	C20	1.389708
C15	C24	1.499546
C16	C23	1.515492
C17	H30	1.091434
C17	H32	1.091023
C17	H31	1.092463
C18	H35	1.091771
C18	H34	1.091306
C18	H33	1.091580
C20	C25	1.505859
C21	H37	1.089387
C21	H36	1.087833
C21	C22	1.530638
C22	H39	1.093225
C22	H38	1.088650
C25	H40	1.089302
C26	H42	1.085467
C26	H41	1.089496
C26	H43	1.088892

Solvation input


CPCM Dielectric	-0.03112174Eh
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	-1777.51488643	Eh
Nuclear Repulsion	2826.38709500	Eh
Electronic Energy	-4603.90198143	Eh
One Electron Energy	-8069.17081084	Eh
Two Electron Energy	3465.26882941	Eh
Potential Energy	-3549.11517805	Eh
Kinetic Energy	1771.60029162	Eh
Virial Ratio	2.00333856
Dispersion correction	-0.025116226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47578	1.33996	0.86418
y	-47.71518	45.83450	-1.88068
z	-6.14278	5.16472	-0.97806
μ [Debye]			5.81864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.51488643	Eh
Final Single Point Energy	-1777.54000265
CPCM Dielectric	-0.03112174	Eh
Nuclear Repulsion	2826.387095	Eh
Dispersion correction	-0.025116226	Eh

Report data

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