thiazopyr_CONF21_octanol

Title:	thiazopyr_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378297
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_CONF21_octanol
S	2.508589	-0.726355	-2.132404
F	2.648424	2.115449	1.397256
F	2.661157	2.316713	-0.748592
F	1.525309	3.683289	0.456509
F	-3.286426	1.750219	1.987237
F	-3.800886	1.807355	-0.133610
O	-3.197096	-0.965083	-1.240894
O	-3.491314	-1.108787	0.971140
N	-0.465045	2.067099	0.516836
N	3.013352	-0.692662	0.433956
C	-0.288151	-2.116537	-0.402641
C	-0.473684	-2.956643	0.877559
C	-0.344579	-0.635332	-0.155273
C	0.812255	0.151434	-0.099445
C	-1.563298	0.000365	0.100208
C	0.687435	1.495162	0.244018
C	0.650316	-2.739802	1.880179
C	-0.582155	-4.426975	0.494624
C	2.138708	-0.423666	-0.427973
C	-1.567387	1.346381	0.442603
C	4.209137	-1.179528	-1.669139
C	4.209938	-1.273499	-0.129106
C	1.889753	2.411714	0.338745
C	-2.860069	-0.750918	0.012397
C	-2.823016	2.110914	0.762275
C	-4.402921	-1.698737	-1.484620
H	-1.058272	-2.393802	-1.125091
H	0.661715	-2.392417	-0.862721
H	-1.411707	-2.664791	1.357027
H	0.738528	-1.697411	2.189183
H	1.613378	-3.049593	1.469724
H	0.471891	-3.327986	2.782143
H	-1.423225	-4.606509	-0.177645
H	-0.728120	-5.050490	1.378361
H	0.324853	-4.773479	-0.006953
H	4.889526	-0.411505	-2.032434
H	4.476396	-2.124954	-2.135752
H	4.262611	-2.313563	0.199449
H	5.083449	-0.769274	0.284358
H	-2.649314	3.187400	0.748616
H	-4.502469	-1.752689	-2.564021
H	-5.268516	-1.186446	-1.066457
H	-4.340157	-2.706598	-1.074749

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	1.770174
S1	C21	1.819847
F2	C23	1.335590
F3	C23	1.336559
F4	C23	1.328003
F5	C25	1.358448
F6	C25	1.360510
O7	C24	1.315368
O7	C26	1.432363
O8	C24	1.202385
N9	C20	1.319130
N9	C16	1.315200
N10	C19	1.257093
N10	C22	1.444378
C11	H28	1.090884
C11	H27	1.091740
C11	C12	1.542437
C11	C13	1.502779
C12	C18	1.523247
C12	H29	1.093140
C12	C17	1.521724
C13	C15	1.398091
C13	C14	1.400137
C14	C16	1.392534
C14	C19	1.482615
C15	C20	1.388888
C15	C24	1.501250
C16	C23	1.514797
C17	H30	1.090800
C17	H32	1.091483
C17	H31	1.091756
C18	H33	1.091594
C18	H34	1.091361
C18	H35	1.092844
C20	C25	1.504428
C21	C22	1.542898
C21	H37	1.087651
C21	H36	1.088472
C22	H39	1.090054
C22	H38	1.091996
C25	H40	1.090496
C26	H43	1.089824
C26	H42	1.089292
C26	H41	1.085324

Solvation input


CPCM Dielectric	-0.02807740Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.52073480	Eh
Nuclear Repulsion	2821.64019424	Eh
Electronic Energy	-4599.16092904	Eh
One Electron Energy	-8059.64227432	Eh
Two Electron Energy	3460.48134528	Eh
Potential Energy	-3549.14612852	Eh
Kinetic Energy	1771.62539373	Eh
Virial Ratio	2.00332765
Dispersion correction	-0.024987568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.09585	-0.18616	0.90969
y	-47.01080	44.91983	-2.09097
z	-3.43687	1.44694	-1.98992
μ [Debye]			7.69266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.5207348	Eh
Final Single Point Energy	-1777.54572237
CPCM Dielectric	-0.0280774	Eh
Nuclear Repulsion	2821.64019424	Eh
Dispersion correction	-0.024987568	Eh

Report data

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