thiazopyr_CONF53_water

Title:	thiazopyr_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378269
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_CONF53_water
S	3.135689	-0.819017	-1.124580
F	2.067397	2.425465	-1.552498
F	1.467588	3.574901	0.162163
F	2.917232	2.016359	0.382724
F	-2.735539	3.245926	0.268098
F	-3.754308	1.461010	0.991422
O	-3.558390	-0.913946	-0.566782
O	-3.053278	-1.566260	1.513415
N	-0.532348	1.944672	-0.077375
N	2.720342	-0.893232	1.457379
C	-0.169064	-2.281157	0.558052
C	-0.689226	-3.102113	-0.635223
C	-0.285910	-0.793448	0.380373
C	0.845342	0.022942	0.237545
C	-1.536326	-0.172629	0.307034
C	0.655176	1.379224	-0.002077
C	-0.583479	-4.583095	-0.297936
C	0.064006	-2.779849	-1.917505
C	2.204023	-0.555178	0.352304
C	-1.604546	1.199003	0.088142
C	4.597060	-1.136414	-0.088987
C	4.015103	-1.519758	1.271684
C	1.791254	2.351812	-0.245702
C	-2.791547	-0.965754	0.502754
C	-2.925052	1.934098	0.017685
C	-4.823534	-1.584958	-0.507534
H	0.870785	-2.557332	0.726378
H	-0.705270	-2.574699	1.461967
H	-1.746213	-2.879620	-0.804085
H	-1.154888	-4.831389	0.597959
H	0.455011	-4.872926	-0.123136
H	-0.965261	-5.196821	-1.114951
H	-0.029965	-1.729612	-2.200239
H	-0.323372	-3.372999	-2.747224
H	1.127723	-3.003301	-1.816428
H	5.197203	-0.228474	-0.038328
H	5.196932	-1.932799	-0.523368
H	3.874580	-2.601395	1.344205
H	4.691477	-1.231246	2.074309
H	-3.423105	1.830638	-0.946903
H	-5.444727	-1.183489	0.292106
H	-4.691020	-2.657114	-0.368906
H	-5.300387	-1.399684	-1.464758

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	1.819010
S1	C19	1.766012
F2	C23	1.337683
F3	C23	1.329308
F4	C23	1.332394
F5	C25	1.348894
F6	C25	1.363687
O7	C24	1.317057
O7	C26	1.433303
O8	C24	1.204386
N9	C20	1.316445
N9	C16	1.317427
N10	C19	1.265724
N10	C22	1.450318
C11	C13	1.502831
C11	H27	1.088987
C11	H28	1.091213
C11	C12	1.538974
C12	H29	1.093270
C12	C17	1.522581
C12	C18	1.521663
C13	C14	1.402364
C13	C15	1.397975
C14	C19	1.481015
C14	C16	1.390353
C15	C24	1.497643
C15	C20	1.390662
C16	C23	1.515241
C17	H30	1.091231
C17	H32	1.090839
C17	H31	1.092254
C18	H33	1.091681
C18	H35	1.091623
C18	H34	1.091019
C20	C25	1.512966
C21	H36	1.089538
C21	H37	1.087549
C21	C22	1.528742
C22	H39	1.088544
C22	H38	1.093135
C25	H40	1.090500
C26	H43	1.085354
C26	H42	1.089172
C26	H41	1.089258

Solvation input


CPCM Dielectric	-0.03420887Eh
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	-1777.51507435	Eh
Nuclear Repulsion	2825.04329301	Eh
Electronic Energy	-4602.55836736	Eh
One Electron Energy	-8066.24611067	Eh
Two Electron Energy	3463.68774331	Eh
Potential Energy	-3549.13544554	Eh
Kinetic Energy	1771.62037119	Eh
Virial Ratio	2.00332729
Dispersion correction	-0.024986869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.57818	2.82823	0.25005
y	-49.67876	47.02619	-2.65257
z	-5.41717	3.76238	-1.65479
μ [Debye]			7.97210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.51507435	Eh
Final Single Point Energy	-1777.54006122
CPCM Dielectric	-0.03420887	Eh
Nuclear Repulsion	2825.04329301	Eh
Dispersion correction	-0.024986869	Eh

Report data

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