FLUFENACET_4

Title:	FLUFENACET_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285613
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_4
S	-3.157565	-1.483484	0.473166
F	5.994748	-2.936071	-0.114828
F	-6.149676	0.712560	-0.808270
F	-6.067830	-1.367459	-0.211466
F	-6.004452	0.190330	1.282309
O	-0.573216	-0.978741	0.262806
O	0.127588	1.805462	-0.254311
N	2.257068	1.111742	0.053996
N	-2.127672	0.640662	-0.363275
N	-3.445836	0.891528	-0.443925
C	2.716573	2.509496	0.305132
C	3.231252	0.054374	0.008634
C	3.319037	3.105128	-0.959326
C	3.669124	2.569598	1.487267
C	0.973555	0.902878	-0.223863
C	0.526818	-0.519635	-0.570821
C	3.873139	-0.244034	-1.185905
C	3.533230	-0.656784	1.162977
C	4.813923	-1.259500	-1.234339
C	4.469648	-1.674490	1.126265
C	5.095591	-1.957724	-0.074893
C	-1.782993	-0.542929	0.096047
C	-4.107553	-0.125839	-0.035895
C	-5.627197	-0.135881	0.050713
H	1.808847	3.054100	0.553356
H	3.553406	4.155185	-0.788683
H	4.246187	2.601058	-1.235452
H	2.620673	3.050298	-1.794736
H	3.223272	2.146991	2.387564
H	3.903064	3.613489	1.691870
H	4.607553	2.053325	1.284013
H	0.202338	-0.537645	-1.613033
H	1.291941	-1.268699	-0.413889
H	3.635644	0.315630	-2.081494
H	3.032620	-0.414055	2.091277
H	5.327064	-1.512687	-2.151599
H	4.722162	-2.244035	2.009819
H	-1.360747	1.363444	-0.498192

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	1.733442
S1	C22	1.707721
F2	C21	1.329376
F3	C24	1.315556
F4	C24	1.334046
F5	C24	1.328745
O6	C16	1.454575
O6	C22	1.296650
O7	C15	1.237435
N8	C11	1.492625
N8	C12	1.438443
N8	C15	1.329750
N9	N10	1.344245
N9	C22	1.315549
N9	H38	1.062445
N10	C23	1.280388
C11	C13	1.522036
C11	C14	1.519345
C11	H25	1.087279
C12	C18	1.389044
C12	C17	1.388521
C13	H27	1.090843
C13	H28	1.090242
C13	H26	1.089343
C14	H31	1.090183
C14	H29	1.089915
C14	H30	1.089173
C15	C16	1.530848
C16	H32	1.091704
C16	H33	1.082191
C17	C19	1.385132
C17	H34	1.082454
C18	C20	1.383457
C18	H35	1.082252
C19	C21	1.382450
C19	H36	1.081103
C20	C21	1.383765
C20	H37	1.081116
C23	C24	1.522143

Total SCF energy

	Value	Units
Total Energy	-1654.09876746	Eh
Nuclear Repulsion	2252.11406634	Eh
Electronic Energy	-3906.21283380	Eh
One Electron Energy	-6725.50206398	Eh
Two Electron Energy	2819.28923017	Eh
Potential Energy	-3302.74805651	Eh
Kinetic Energy	1648.64928904	Eh
Virial Ratio	2.00330542
Dispersion correction	-0.018529619	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	50.96292	-50.34199	0.62093
y	19.13099	-19.45546	-0.32447
z	-0.84571	0.69743	-0.14828
μ [Debye]			1.82023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1654.09876746	Eh
Final Single Point Energy	-1654.11729194
Nuclear Repulsion	2252.11406634	Eh
Zero point vibrational energy	0.28082937	Eh
Dispersion correction	-0.018529619	Eh


Total enthalpy	-1653.8134591	Eh
Final Gibbs free energy	-1653.88706128	Eh

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