thiazopyr_CONF55_water

Title:	thiazopyr_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378268
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_CONF55_water
S	2.930698	-0.599066	-1.403065
F	1.985939	2.573788	-1.398064
F	1.485701	3.597885	0.419687
F	2.899072	1.988278	0.462912
F	-3.908697	1.332169	-0.230862
F	-2.836955	3.228666	-0.227848
O	-3.302843	-1.515296	-0.148830
O	-3.322435	-0.802563	1.971744
N	-0.563516	2.031433	0.172811
N	2.701832	-1.113891	1.153207
C	-0.251142	-2.223305	0.652437
C	0.174651	-3.010384	-0.599956
C	-0.353818	-0.733623	0.472715
C	0.784116	0.062354	0.256710
C	-1.584775	-0.080952	0.528488
C	0.612882	1.435878	0.130138
C	-0.691537	-2.719998	-1.817261
C	0.169399	-4.497467	-0.271838
C	2.123475	-0.563468	0.172714
C	-1.638789	1.298237	0.358642
C	4.438972	-1.174326	-0.566477
C	3.940568	-1.754428	0.757864
C	1.759549	2.401166	-0.092173
C	-2.834013	-0.834960	0.870024
C	-2.948203	2.050024	0.417006
C	-4.477868	-2.308055	0.063584
H	0.465949	-2.424055	1.449179
H	-1.200297	-2.626736	1.008329
H	1.200994	-2.733260	-0.851464
H	-0.703458	-1.659666	-2.075731
H	-1.722152	-3.041765	-1.662617
H	-0.309574	-3.258587	-2.685617
H	0.517430	-5.083950	-1.123262
H	-0.836644	-4.842146	-0.021841
H	0.820188	-4.724491	0.574286
H	5.106156	-0.326166	-0.417443
H	4.944661	-1.917387	-1.178711
H	3.744969	-2.826148	0.665327
H	4.692001	-1.634805	1.536571
H	-3.283978	2.234920	1.438826
H	-4.306441	-3.068186	0.824570
H	-4.685083	-2.788024	-0.887435
H	-5.324299	-1.684622	0.348238

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	1.818157
S1	C19	1.770863
F2	C23	1.336564
F3	C23	1.330086
F4	C23	1.333082
F5	C25	1.362937
F6	C25	1.348113
O7	C24	1.311763
O7	C26	1.433273
O8	C24	1.205567
N9	C20	1.314656
N9	C16	1.319249
N10	C19	1.264448
N10	C22	1.449500
C11	H27	1.090559
C11	C12	1.539247
C11	H28	1.091014
C11	C13	1.503993
C12	C18	1.522861
C12	H29	1.092444
C12	C17	1.521985
C13	C15	1.394398
C13	C14	1.405394
C14	C19	1.480740
C14	C16	1.389932
C15	C24	1.498589
C15	C20	1.390657
C16	C23	1.515272
C17	H30	1.091445
C17	H32	1.090879
C17	H31	1.090695
C18	H35	1.091326
C18	H33	1.090876
C18	H34	1.092440
C20	C25	1.511011
C21	H36	1.089367
C21	H37	1.087516
C21	C22	1.529315
C22	H39	1.088736
C22	H38	1.093346
C25	H40	1.091351
C26	H41	1.089168
C26	H43	1.089101
C26	H42	1.085240

Solvation input


CPCM Dielectric	-0.03317498Eh
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	-1777.51325823	Eh
Nuclear Repulsion	2831.58411851	Eh
Electronic Energy	-4609.09737674	Eh
One Electron Energy	-8079.29718339	Eh
Two Electron Energy	3470.19980665	Eh
Potential Energy	-3549.14241222	Eh
Kinetic Energy	1771.62915398	Eh
Virial Ratio	2.00332130
Dispersion correction	-0.025484665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66529	1.36752	0.70223
y	-51.68184	48.52369	-3.15815
z	-1.81137	1.49032	-0.32105
μ [Debye]			8.26383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.51325823	Eh
Final Single Point Energy	-1777.5387429
CPCM Dielectric	-0.03317498	Eh
Nuclear Repulsion	2831.58411851	Eh
Dispersion correction	-0.025484665	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License