thiazopyr_CONF18_water

Title:	thiazopyr_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378280
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_CONF18_water
S	3.077766	-0.802031	-1.287106
F	3.029279	1.957916	0.423559
F	2.109560	2.471703	-1.452120
F	1.623919	3.571532	0.328531
F	-3.676714	1.571515	1.253780
F	-3.381560	2.079748	-0.853205
O	-3.570598	-0.802217	-0.319316
O	-2.952499	-1.500663	1.713269
N	-0.436342	2.004624	0.157733
N	2.805142	-1.006135	1.307537
C	-0.162041	-2.262589	0.490857
C	-0.775682	-3.000681	-0.712756
C	-0.250257	-0.764249	0.412829
C	0.894293	0.029693	0.251671
C	-1.485019	-0.107947	0.455635
C	0.735362	1.405104	0.116181
C	-0.610016	-4.499282	-0.500007
C	-0.151094	-2.565573	-2.030639
C	2.238473	-0.592251	0.254469
C	-1.522462	1.275206	0.328503
C	4.583829	-1.215626	-0.353277
C	4.066114	-1.658208	1.014977
C	1.888536	2.354952	-0.138816
C	-2.744367	-0.881220	0.701146
C	-2.787512	2.093199	0.369021
C	-4.836251	-1.459475	-0.197170
H	0.879251	-2.569754	0.574896
H	-0.646778	-2.602625	1.407591
H	-1.847548	-2.792491	-0.763876
H	0.446357	-4.773904	-0.454538
H	-1.063403	-5.062125	-1.316967
H	-1.079351	-4.826202	0.429171
H	0.923740	-2.756999	-2.039901
H	-0.301469	-1.502882	-2.229986
H	-0.593351	-3.115623	-2.862590
H	5.210855	-0.327083	-0.287384
H	5.135951	-2.001318	-0.863660
H	3.895407	-2.737801	1.036102
H	4.795025	-1.435254	1.792128
H	-2.580606	3.125950	0.647874
H	-5.381396	-1.222191	-1.104952
H	-5.391187	-1.092855	0.665276
H	-4.710912	-2.538764	-0.121248

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	1.767731
S1	C21	1.819704
F2	C23	1.332365
F3	C23	1.336881
F4	C23	1.329850
F5	C25	1.358541
F6	C25	1.359011
O7	C24	1.315387
O7	C26	1.431358
O8	C24	1.204750
N9	C20	1.319420
N9	C16	1.316830
N10	C19	1.265451
N10	C22	1.449428
C11	H27	1.088899
C11	C13	1.502961
C11	H28	1.091327
C11	C12	1.539487
C12	C17	1.522666
C12	H29	1.093093
C12	C18	1.521921
C13	C14	1.402252
C13	C15	1.399000
C14	C19	1.481095
C14	C16	1.391176
C15	C24	1.498060
C15	C20	1.389488
C16	C23	1.515601
C17	H31	1.090768
C17	H32	1.091111
C17	H30	1.092432
C18	H34	1.091634
C18	H33	1.091787
C18	H35	1.091004
C20	C25	1.507019
C21	H37	1.087493
C21	C22	1.528407
C21	H36	1.089501
C22	H39	1.088569
C22	H38	1.093210
C25	H40	1.089561
C26	H41	1.085152
C26	H43	1.089192
C26	H42	1.089118

Solvation input


CPCM Dielectric	-0.03058108Eh
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	-1777.51584494	Eh
Nuclear Repulsion	2830.00814771	Eh
Electronic Energy	-4607.52399265	Eh
One Electron Energy	-8076.23582339	Eh
Two Electron Energy	3468.71183074	Eh
Potential Energy	-3549.13560101	Eh
Kinetic Energy	1771.61975607	Eh
Virial Ratio	2.00332808
Dispersion correction	-0.025109743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.30887	2.97575	0.66688
y	-46.43981	44.54623	-1.89358
z	-4.69174	3.83913	-0.85262
μ [Debye]			5.54399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.51584494	Eh
Final Single Point Energy	-1777.54095468
CPCM Dielectric	-0.03058108	Eh
Nuclear Repulsion	2830.00814771	Eh
Dispersion correction	-0.025109743	Eh

Report data

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