thiazopyr_CONF8_octanol

Title:	thiazopyr_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378286
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_CONF8_octanol
S	3.044313	-0.674120	-1.318144
F	1.516976	3.632975	0.239147
F	2.941919	2.040210	0.391810
F	2.066832	2.524800	-1.516502
F	-3.760473	1.645120	1.113371
F	-3.456821	1.991531	-1.019991
O	-3.556265	-0.911815	-0.302228
O	-3.066737	-1.262396	1.852190
N	-0.513274	2.044591	0.039945
N	2.735094	-0.991469	1.257962
C	-0.172891	-2.179779	0.695764
C	0.110565	-2.982472	-0.586178
C	-0.301612	-0.698237	0.478764
C	0.836659	0.090899	0.238646
C	-1.540625	-0.054223	0.473309
C	0.666047	1.455670	0.038600
C	-1.022078	-2.870526	-1.596764
C	0.368555	-4.436193	-0.212034
C	2.182667	-0.530076	0.225390
C	-1.592299	1.316978	0.239372
C	4.530205	-1.165114	-0.391483
C	3.999128	-1.633871	0.968081
C	1.812378	2.416421	-0.208918
C	-2.800807	-0.811645	0.769343
C	-2.870905	2.114170	0.198667
C	-4.816533	-1.575993	-0.165076
H	0.630178	-2.356448	1.411651
H	-1.075163	-2.578178	1.158495
H	1.020047	-2.593127	-1.052650
H	-1.958948	-3.255567	-1.186745
H	-0.793326	-3.451961	-2.491493
H	-1.191427	-1.842124	-1.919982
H	0.593930	-5.033602	-1.096978
H	-0.502706	-4.881931	0.274307
H	1.214261	-4.529420	0.472205
H	5.190306	-0.303068	-0.298478
H	5.057423	-1.953731	-0.924283
H	3.829501	-2.715060	0.972403
H	4.718415	-1.419173	1.758146
H	-2.683305	3.169681	0.396443
H	-4.685539	-2.613506	0.141226
H	-5.274885	-1.544704	-1.149127
H	-5.457890	-1.061682	0.550212

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	1.818695
S1	C19	1.773606
F2	C23	1.329672
F3	C23	1.333519
F4	C23	1.336514
F5	C25	1.359420
F6	C25	1.357743
O7	C24	1.314920
O7	C26	1.431160
O8	C24	1.202686
N9	C20	1.316619
N9	C16	1.318191
N10	C19	1.258676
N10	C22	1.447236
C11	H27	1.090241
C11	C12	1.538843
C11	H28	1.089466
C11	C13	1.502872
C12	C18	1.523105
C12	H29	1.093775
C12	C17	1.522070
C13	C15	1.396401
C13	C14	1.405722
C14	C19	1.482405
C14	C16	1.389866
C15	C24	1.499794
C15	C20	1.391973
C16	C23	1.516042
C17	H32	1.091219
C17	H31	1.091299
C17	H30	1.092748
C18	H35	1.091830
C18	H33	1.091246
C18	H34	1.092843
C20	C25	1.507317
C21	H36	1.089728
C21	H37	1.088003
C21	C22	1.533033
C22	H39	1.089804
C22	H38	1.094423
C25	H40	1.090143
C26	H43	1.089721
C26	H41	1.089685
C26	H42	1.086012

Solvation input


CPCM Dielectric	-0.02614540Eh
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	-1777.52121029	Eh
Nuclear Repulsion	2830.15364177	Eh
Electronic Energy	-4607.67485206	Eh
One Electron Energy	-8076.45610349	Eh
Two Electron Energy	3468.78125143	Eh
Potential Energy	-3549.14665896	Eh
Kinetic Energy	1771.62544867	Eh
Virial Ratio	2.00332788
Dispersion correction	-0.025305461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84319	1.67591	0.83272
y	-47.67703	45.71510	-1.96193
z	-1.90243	1.15583	-0.74660
μ [Debye]			5.74019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.52121029	Eh
Final Single Point Energy	-1777.54651576
CPCM Dielectric	-0.0261454	Eh
Nuclear Repulsion	2830.15364177	Eh
Dispersion correction	-0.025305461	Eh

Report data

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