thiazopyr_CONF47_octanol

Title:	thiazopyr_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378288
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_CONF47_octanol
S	3.016954	-0.603067	1.600584
F	2.776900	2.009005	-0.873695
F	1.367255	3.595530	-0.565155
F	2.254034	2.609556	1.126735
F	-2.765534	3.238651	0.322995
F	-3.706824	1.434458	1.103398
O	-3.594536	-0.886686	-0.689359
O	-2.993040	-1.661059	1.320771
N	-0.565580	1.976170	-0.060033
N	2.773021	-1.034417	-0.964325
C	-0.139183	-2.283619	0.214158
C	-0.675699	-3.058518	-1.003393
C	-0.284331	-0.790431	0.122849
C	0.833116	0.047222	0.008834
C	-1.541521	-0.178887	0.146994
C	0.626547	1.420349	-0.068321
C	-0.485080	-4.549722	-0.759240
C	-0.014020	-2.632720	-2.305825
C	2.194823	-0.535977	0.035380
C	-1.626816	1.205819	0.049527
C	4.527168	-1.141754	0.741470
C	4.036734	-1.649492	-0.619985
C	1.766298	2.415907	-0.104547
C	-2.781656	-0.996118	0.341911
C	-2.956598	1.927863	0.077385
C	-4.838234	-1.593776	-0.624135
H	0.908862	-2.549010	0.352763
H	-0.654212	-2.630035	1.111654
H	-1.749934	-2.877958	-1.100745
H	-0.986436	-4.875455	0.153882
H	0.574123	-4.801049	-0.665309
H	-0.890300	-5.136266	-1.585203
H	1.062239	-2.807593	-2.280908
H	-0.172139	-1.575724	-2.527136
H	-0.423635	-3.201267	-3.141912
H	5.027259	-1.917405	1.317583
H	5.198605	-0.289753	0.644217
H	4.774367	-1.448486	-1.395651
H	3.880414	-2.731200	-0.599828
H	-3.521162	1.825150	-0.850221
H	-5.437320	-1.264731	0.224368
H	-4.675445	-2.669381	-0.561603
H	-5.360043	-1.360602	-1.547422

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	1.819068
S1	C19	1.769255
F2	C23	1.333594
F3	C23	1.327745
F4	C23	1.338447
F5	C25	1.347217
F6	C25	1.363448
O7	C24	1.317675
O7	C26	1.432137
O8	C24	1.202080
N9	C20	1.315928
N9	C16	1.315360
N10	C19	1.257842
N10	C22	1.447017
C11	C13	1.503002
C11	H27	1.089973
C11	H28	1.091219
C11	C12	1.539723
C12	C17	1.523035
C12	H29	1.093645
C12	C18	1.521661
C13	C14	1.401196
C13	C15	1.398247
C14	C19	1.481577
C14	C16	1.390720
C15	C24	1.497930
C15	C20	1.390750
C16	C23	1.513764
C17	H32	1.091078
C17	H30	1.091445
C17	H31	1.092657
C18	H34	1.091431
C18	H33	1.090658
C18	H35	1.090904
C20	C25	1.513421
C21	H37	1.089124
C21	C22	1.533585
C21	H36	1.087948
C22	H39	1.093131
C22	H38	1.089111
C25	H40	1.090750
C26	H43	1.085870
C26	H42	1.089650
C26	H41	1.089556

Solvation input


CPCM Dielectric	-0.02871280Eh
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	-1777.52027033	Eh
Nuclear Repulsion	2817.99292867	Eh
Electronic Energy	-4595.51319900	Eh
One Electron Energy	-8052.24130899	Eh
Two Electron Energy	3456.72810999	Eh
Potential Energy	-3549.16350786	Eh
Kinetic Energy	1771.64323753	Eh
Virial Ratio	2.00331728
Dispersion correction	-0.024930792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.45634	2.59974	0.14340
y	-50.01501	47.45177	-2.56324
z	-13.06201	11.78233	-1.27968
μ [Debye]			7.29116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.52027033	Eh
Final Single Point Energy	-1777.54520112
CPCM Dielectric	-0.0287128	Eh
Nuclear Repulsion	2817.99292867	Eh
Dispersion correction	-0.024930792	Eh

Report data

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