thiazopyr_CONF25_water

Title:	thiazopyr_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378276
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_CONF25_water
S	3.106894	-0.680033	-1.202647
F	2.198583	2.535152	-1.432073
F	1.563885	3.638705	0.297626
F	2.941162	2.015837	0.522758
F	-3.788854	1.712710	0.799972
F	-3.379009	2.046702	-1.317087
O	-3.154582	-1.080701	1.554186
O	-3.551157	-0.984131	-0.646664
N	-0.484002	2.096111	-0.060031
N	2.602763	-1.043173	1.339626
C	-0.289522	-2.157261	0.480164
C	0.122441	-2.930250	-0.785139
C	-0.355089	-0.665126	0.309126
C	0.812409	0.108776	0.192719
C	-1.574676	0.006650	0.231623
C	0.681208	1.480993	0.013168
C	-0.814623	-2.670567	-1.956215
C	0.180497	-4.415743	-0.454526
C	2.141100	-0.542052	0.274224
C	-1.586499	1.383409	0.040317
C	4.506014	-1.237818	-0.183761
C	3.861618	-1.725379	1.115252
C	1.860028	2.419842	-0.143576
C	-2.871701	-0.738830	0.317255
C	-2.855823	2.184526	-0.070247
C	-4.366245	-1.813874	1.777235
H	0.414074	-2.387286	1.279975
H	-1.252094	-2.544958	0.815105
H	1.127067	-2.614816	-1.078090
H	-0.485408	-3.227354	-2.834574
H	-0.847359	-1.616654	-2.236995
H	-1.832518	-2.991485	-1.727170
H	0.511484	-4.994020	-1.318246
H	-0.802133	-4.792418	-0.161229
H	0.872875	-4.617773	0.364407
H	5.178800	-0.397659	-0.017789
H	5.048741	-2.027833	-0.697460
H	3.653266	-2.797479	1.069833
H	4.531028	-1.566858	1.958872
H	-2.685472	3.242007	0.129897
H	-4.420109	-1.974613	2.849110
H	-4.341421	-2.774828	1.265016
H	-5.235338	-1.244049	1.451132

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	1.818458
S1	C19	1.770013
F2	C23	1.337214
F3	C23	1.329657
F4	C23	1.332693
F5	C25	1.360308
F6	C25	1.359165
O7	C24	1.314114
O7	C26	1.433674
O8	C24	1.204563
N9	C20	1.316630
N9	C16	1.319637
N10	C19	1.264649
N10	C22	1.449298
C11	H27	1.089797
C11	C12	1.538901
C11	H28	1.090431
C11	C13	1.503336
C12	C18	1.522946
C12	H29	1.092974
C12	C17	1.522151
C13	C15	1.394519
C13	C14	1.405534
C14	C19	1.481769
C14	C16	1.390119
C15	C24	1.498448
C15	C20	1.390037
C16	C23	1.515131
C17	H30	1.090829
C17	H31	1.091165
C17	H32	1.091586
C18	H35	1.091263
C18	H33	1.090857
C18	H34	1.092460
C20	C25	1.505057
C21	H36	1.089061
C21	H37	1.087457
C21	C22	1.529836
C22	H39	1.088546
C22	H38	1.093102
C25	H40	1.089653
C26	H42	1.089228
C26	H43	1.089204
C26	H41	1.085198

Solvation input


CPCM Dielectric	-0.03265448Eh
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	-1777.51546452	Eh
Nuclear Repulsion	2828.81770958	Eh
Electronic Energy	-4606.33317410	Eh
One Electron Energy	-8074.00060984	Eh
Two Electron Energy	3467.66743575	Eh
Potential Energy	-3549.14175742	Eh
Kinetic Energy	1771.62629289	Eh
Virial Ratio	2.00332416
Dispersion correction	-0.025128979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44894	1.70521	1.25627
y	-48.29880	45.99956	-2.29924
z	2.50243	-1.15361	1.34883
μ [Debye]			7.49036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.51546452	Eh
Final Single Point Energy	-1777.5405935
CPCM Dielectric	-0.03265448	Eh
Nuclear Repulsion	2828.81770958	Eh
Dispersion correction	-0.025128979	Eh

Report data

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