FLUFENACET_9

Title:	FLUFENACET_9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285611
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H14F4N3O2S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
FLUFENACET_9
S	3.618231	1.182192	0.590995
F	-5.740175	-3.310101	0.117389
F	5.413362	-1.630866	1.318221
F	5.566854	-1.916855	-0.816655
F	6.273995	-0.080141	0.086503
O	1.088374	1.828774	0.192621
O	-0.634779	-0.417169	-0.665499
N	-2.290212	0.986769	-0.055067
N	1.891712	-0.230240	-0.550970
N	2.992896	-1.000714	-0.596156
C	-2.824608	2.342336	0.256834
C	-3.193538	-0.139414	-0.009554
C	-3.815469	2.288058	1.409830
C	-3.429922	2.990066	-0.981288
C	-1.043852	0.728668	-0.442998
C	-0.061108	1.875272	-0.696415
C	-3.275084	-0.909084	1.140132
C	-3.960538	-0.447001	-1.121603
C	-4.140702	-1.986149	1.189755
C	-4.833000	-1.521685	-1.082921
C	-4.907684	-2.272038	0.074815
C	2.022312	0.940660	0.034179
C	3.971187	-0.396176	-0.034115
C	5.343115	-1.034529	0.133036
H	-1.978488	2.934601	0.602163
H	-4.104951	3.306383	1.666087
H	-4.717014	1.738794	1.142114
H	-3.379306	1.828619	2.295866
H	-2.720187	3.031432	-1.809524
H	-3.741974	4.008430	-0.751981
H	-4.310468	2.440792	-1.314866
H	0.291567	1.782326	-1.724944
H	-0.457251	2.870057	-0.545783
H	-2.657552	-0.670355	1.996078
H	-3.869655	0.141353	-2.025173
H	-4.225882	-2.604655	2.072207
H	-5.443318	-1.786187	-1.935020
H	0.910935	-0.559175	-0.810245

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	C23	1.733951
S1	C22	1.707436
F2	C21	1.331326
F3	C24	1.328614
F4	C24	1.315474
F5	C24	1.334001
O6	C16	1.453911
O6	C22	1.298495
O7	C15	1.236847
N8	C11	1.490108
N8	C12	1.444423
N8	C15	1.330609
N9	N10	1.344722
N9	C22	1.315470
N9	H38	1.066464
N10	C23	1.280004
C11	C14	1.522795
C11	C13	1.521234
C11	H25	1.089013
C12	C17	1.385936
C12	C18	1.385479
C13	H26	1.089244
C13	H28	1.089212
C13	H27	1.089103
C14	H29	1.091517
C14	H31	1.090109
C14	H30	1.089506
C15	C16	1.531244
C16	H32	1.091279
C16	H33	1.081303
C17	C19	1.382688
C17	H34	1.082119
C18	C20	1.384786
C18	H35	1.082062
C19	C21	1.383143
C19	H36	1.080984
C20	C21	1.381651
C20	H37	1.080982
C23	C24	1.522373

Total SCF energy

	Value	Units
Total Energy	-1654.09071151	Eh
Nuclear Repulsion	2251.69920115	Eh
Electronic Energy	-3905.78991265	Eh
One Electron Energy	-6724.89873782	Eh
Two Electron Energy	2819.10882516	Eh
Potential Energy	-3302.73264110	Eh
Kinetic Energy	1648.64192959	Eh
Virial Ratio	2.00330501
Dispersion correction	-0.018358916	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-49.89059	50.00216	0.11157
y	24.42411	-21.36426	3.05985
z	-1.89224	1.80408	-0.08816
μ [Debye]			7.78591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1654.09071151	Eh
Final Single Point Energy	-1654.10906443
Nuclear Repulsion	2251.69920115	Eh
Zero point vibrational energy	0.28082438	Eh
Dispersion correction	-0.018358916	Eh


Total enthalpy	-1653.80535286	Eh
Final Gibbs free energy	-1653.87801216	Eh

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