thiazopyr_CONF25_gas

Title:	thiazopyr_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378309
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_gas
S	3.132755	-0.609259	-1.222000
F	2.233210	2.554718	-1.372943
F	1.527056	3.641133	0.341878
F	2.902618	2.018749	0.606412
F	-3.779790	1.738808	0.828529
F	-3.412158	2.031507	-1.302172
O	-3.165553	-1.064181	1.565394
O	-3.542232	-1.052577	-0.642285
N	-0.498099	2.086588	-0.056302
N	2.569079	-1.105824	1.285081
C	-0.277176	-2.161650	0.475334
C	0.145356	-2.937069	-0.784537
C	-0.356870	-0.670742	0.292993
C	0.807247	0.107293	0.175330
C	-1.581848	-0.010201	0.219488
C	0.671442	1.482481	0.014010
C	-0.803556	-2.708477	-1.954097
C	0.246093	-4.419801	-0.445102
C	2.136728	-0.542804	0.246171
C	-1.597011	1.368286	0.031798
C	4.505243	-1.224081	-0.204040
C	3.834041	-1.766716	1.068154
C	1.848662	2.433316	-0.100704
C	-2.875332	-0.764299	0.308272
C	-2.865392	2.175230	-0.075690
C	-4.401079	-1.735375	1.791960
H	0.428268	-2.371644	1.280313
H	-1.238466	-2.550554	0.814449
H	1.139878	-2.596797	-1.086815
H	-0.463917	-3.259732	-2.831607
H	-0.868601	-1.657801	-2.237969
H	-1.814626	-3.046778	-1.721976
H	0.584916	-4.995884	-1.306724
H	-0.723732	-4.822341	-0.143737
H	0.947564	-4.600904	0.371176
H	5.180000	-0.396491	0.014236
H	5.056112	-1.991231	-0.744379
H	3.637063	-2.840381	0.978640
H	4.478155	-1.633365	1.937467
H	-2.661842	3.232480	0.104456
H	-4.471629	-1.871901	2.866990
H	-4.426599	-2.706073	1.296440
H	-5.243740	-1.139358	1.442497

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	1.816032
S1	C19	1.775391
F2	C23	1.334619
F3	C23	1.325945
F4	C23	1.335179
F5	C25	1.358013
F6	C25	1.350506
O7	C24	1.324580
O7	C26	1.424204
O8	C24	1.196419
N9	C20	1.315799
N9	C16	1.318224
N10	C19	1.258274
N10	C22	1.443594
C11	H27	1.090752
C11	C12	1.538533
C11	H28	1.091020
C11	C13	1.504130
C12	C18	1.524421
C12	H29	1.093723
C12	C17	1.523338
C13	C15	1.393660
C13	C14	1.405116
C14	C19	1.481609
C14	C16	1.391262
C15	C24	1.499882
C15	C20	1.391289
C16	C23	1.517595
C17	H30	1.090532
C17	H31	1.090291
C17	H32	1.091142
C18	H35	1.091407
C18	H33	1.090443
C18	H34	1.092438
C20	C25	1.507151
C21	H36	1.089884
C21	H37	1.088091
C21	C22	1.537349
C22	H39	1.090124
C22	H38	1.095249
C25	H40	1.091633
C26	H42	1.090159
C26	H43	1.089696
C26	H41	1.085959

Total SCF energy

	Value	Units
Total Energy	-1777.49879944	Eh
Nuclear Repulsion	2827.79013964	Eh
Electronic Energy	-4605.28893908	Eh
One Electron Energy	-8071.43763396	Eh
Two Electron Energy	3466.14869488	Eh
Potential Energy	-3549.17853591	Eh
Kinetic Energy	1771.67973647	Eh
Virial Ratio	2.00328449
Dispersion correction	-0.025126411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25938	1.07415	0.81476
y	-48.27347	46.66112	-1.61235
z	2.15766	-1.32265	0.83501
μ [Debye]			5.05860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.49879944	Eh
Final Single Point Energy	-1777.52392586
Nuclear Repulsion	2827.79013964	Eh
Dispersion correction	-0.025126411	Eh

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