thiazopyr_CONF4_water

Title:	thiazopyr_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378271
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_CONF4_water
S	2.932050	-0.957610	1.653596
F	2.387820	2.362127	-1.400877
F	1.526523	3.695519	0.043497
F	2.869154	2.151841	0.687731
F	-3.717668	1.597526	1.060051
F	-3.403417	2.113033	-1.042766
O	-3.561704	-0.774016	-0.535240
O	-2.970488	-1.456303	1.510759
N	-0.467920	2.074235	0.025536
N	2.914699	-0.683940	-0.950274
C	-0.143651	-2.194025	0.340749
C	-0.716863	-2.958965	-0.864671
C	-0.252191	-0.696761	0.243667
C	0.881492	0.112341	0.101631
C	-1.496211	-0.055683	0.272515
C	0.709735	1.489566	-0.000587
C	-0.662852	-4.453204	-0.574453
C	0.024631	-2.629587	-2.151647
C	2.237513	-0.486051	0.097966
C	-1.548719	1.328296	0.160289
C	4.522455	-1.244488	0.817009
C	4.167656	-1.360087	-0.669017
C	1.881912	2.433761	-0.166048
C	-2.751928	-0.842299	0.497438
C	-2.822574	2.131086	0.185372
C	-4.835266	-1.423335	-0.423172
H	0.900032	-2.487155	0.457632
H	-0.648882	-2.523405	1.250485
H	-1.767072	-2.688649	-1.003920
H	-1.072919	-5.026005	-1.407410
H	-1.235788	-4.709668	0.318052
H	0.365650	-4.786680	-0.418697
H	-0.010939	-1.565604	-2.390813
H	-0.415671	-3.165906	-2.993382
H	1.073156	-2.926341	-2.086058
H	4.986307	-2.150342	1.201380
H	5.181548	-0.400711	1.016771
H	4.961772	-0.943082	-1.286772
H	4.051271	-2.405984	-0.963425
H	-2.631676	3.165158	0.470160
H	-4.717404	-2.503773	-0.352461
H	-5.373021	-1.175934	-1.332978
H	-5.390310	-1.055508	0.438591

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	1.767692
S1	C21	1.819771
F2	C23	1.336367
F3	C23	1.327495
F4	C23	1.335314
F5	C25	1.360494
F6	C25	1.358686
O7	C24	1.314087
O7	C26	1.433923
O8	C24	1.204819
N9	C20	1.320117
N9	C16	1.315063
N10	C19	1.263546
N10	C22	1.451269
C11	C13	1.504329
C11	H27	1.090349
C11	H28	1.091499
C11	C12	1.538422
C12	C17	1.523120
C12	H29	1.093343
C12	C18	1.521384
C13	C14	1.400021
C13	C15	1.399785
C14	C19	1.482187
C14	C16	1.391653
C15	C24	1.498726
C15	C20	1.389514
C16	C23	1.514226
C17	H30	1.090905
C17	H31	1.091144
C17	H32	1.092375
C18	H35	1.091682
C18	H33	1.091112
C18	H34	1.090881
C20	C25	1.505924
C21	H36	1.087875
C21	C22	1.532161
C21	H37	1.089159
C22	H39	1.092759
C22	H38	1.089098
C25	H40	1.089427
C26	H42	1.085419
C26	H41	1.089145
C26	H43	1.089039

Solvation input


CPCM Dielectric	-0.03089062Eh
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	-1777.51596598	Eh
Nuclear Repulsion	2821.56599369	Eh
Electronic Energy	-4599.08195966	Eh
One Electron Energy	-8059.49465860	Eh
Two Electron Energy	3460.41269893	Eh
Potential Energy	-3549.12241301	Eh
Kinetic Energy	1771.60644703	Eh
Virial Ratio	2.00333568
Dispersion correction	-0.024935654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.66073	2.30450	0.64377
y	-46.41356	44.46318	-1.95037
z	-8.19835	7.91493	-0.28342
μ [Debye]			5.27000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.51596598	Eh
Final Single Point Energy	-1777.54090163
CPCM Dielectric	-0.03089062	Eh
Nuclear Repulsion	2821.56599369	Eh
Dispersion correction	-0.024935654	Eh

Report data

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