thiazopyr_CONF1_gas

Title:	thiazopyr_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378316
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_CONF1_gas
S	2.984931	-0.861431	1.646568
F	2.224362	2.308457	-1.559329
F	1.473728	3.673512	-0.076977
F	2.859576	2.135638	0.492683
F	-3.744823	1.599136	1.116702
F	-3.482090	2.051996	-1.007941
O	-3.621492	-0.791574	-0.425953
O	-2.969012	-1.527267	1.583195
N	-0.528803	2.039067	-0.002391
N	2.818858	-0.753137	-0.964709
C	-0.104085	-2.206225	0.381681
C	0.064132	-2.866290	-1.001235
C	-0.280492	-0.715873	0.303082
C	0.842248	0.101350	0.120649
C	-1.532731	-0.094944	0.330869
C	0.656639	1.469735	-0.033875
C	-1.202391	-2.776321	-1.842078
C	0.487729	-4.318510	-0.813415
C	2.201027	-0.489637	0.098351
C	-1.597752	1.287803	0.174644
C	4.525714	-1.186944	0.740317
C	4.091235	-1.390780	-0.722178
C	1.814756	2.412259	-0.294289
C	-2.778386	-0.888623	0.587486
C	-2.874668	2.091864	0.199295
C	-4.894935	-1.406670	-0.266223
H	0.781167	-2.424649	0.982689
H	-0.938258	-2.670124	0.906632
H	0.863032	-2.344157	-1.535185
H	-1.500945	-1.746718	-2.038757
H	-2.038555	-3.284225	-1.355208
H	-1.050568	-3.254358	-2.810554
H	-0.270925	-4.885681	-0.269441
H	1.421214	-4.394085	-0.253332
H	0.638516	-4.809859	-1.775331
H	5.023611	-2.062565	1.151937
H	5.184824	-0.326493	0.851645
H	4.839215	-0.995665	-1.409781
H	3.977142	-2.454566	-0.952549
H	-2.653865	3.131775	0.446780
H	-5.427563	-0.993173	0.589725
H	-4.803445	-2.485332	-0.139517
H	-5.444365	-1.190250	-1.177290

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	1.774743
S1	C21	1.816937
F2	C23	1.333746
F3	C23	1.324494
F4	C23	1.336972
F5	C25	1.357051
F6	C25	1.352024
O7	C24	1.321857
O7	C26	1.423205
O8	C24	1.198182
N9	C20	1.318481
N9	C16	1.315448
N10	C19	1.257475
N10	C22	1.443729
C11	H27	1.092058
C11	C12	1.541570
C11	H28	1.089321
C11	C13	1.502813
C12	C18	1.524354
C12	H29	1.093603
C12	C17	1.522889
C13	C15	1.398008
C13	C14	1.400600
C14	C19	1.481905
C14	C16	1.389534
C15	C24	1.499145
C15	C20	1.393063
C16	C23	1.515718
C17	H30	1.089908
C17	H32	1.090649
C17	H31	1.092785
C18	H35	1.090616
C18	H34	1.091237
C18	H33	1.092312
C20	C25	1.509184
C21	C22	1.539225
C21	H36	1.088138
C21	H37	1.089585
C22	H38	1.090132
C22	H39	1.094408
C25	H40	1.091521
C26	H41	1.089642
C26	H42	1.089925
C26	H43	1.085704

Total SCF energy

	Value	Units
Total Energy	-1777.50055526	Eh
Nuclear Repulsion	2826.82796945	Eh
Electronic Energy	-4604.32852471	Eh
One Electron Energy	-8069.50205119	Eh
Two Electron Energy	3465.17352647	Eh
Potential Energy	-3549.18245115	Eh
Kinetic Energy	1771.68189588	Eh
Virial Ratio	2.00328426
Dispersion correction	-0.025319194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89920	1.46830	0.56910
y	-46.01267	44.64479	-1.36788
z	-7.45774	7.21308	-0.24466
μ [Debye]			3.81678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.50055526	Eh
Final Single Point Energy	-1777.52587445
Nuclear Repulsion	2826.82796945	Eh
Dispersion correction	-0.025319194	Eh

Report data

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