FLUFENACET_8

Title:	FLUFENACET_8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285612
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_8
S	-3.157536	-1.483116	0.473660
F	5.995311	-2.935646	-0.114601
F	-6.149604	0.712833	-0.808175
F	-6.067940	-1.367050	-0.210859
F	-6.004166	0.191111	1.282500
O	-0.573186	-0.978777	0.262608
O	0.127683	1.805319	-0.255550
N	2.256941	1.111527	0.054106
N	-2.127568	0.640475	-0.364074
N	-3.445731	0.891460	-0.444579
C	2.716316	2.509306	0.305339
C	3.231222	0.054253	0.008775
C	3.318718	3.105090	-0.959076
C	3.668862	2.569401	1.487468
C	0.973591	0.902697	-0.224539
C	0.526851	-0.519891	-0.571195
C	3.872980	-0.244244	-1.185819
C	3.533489	-0.656670	1.163178
C	4.813937	-1.259548	-1.234242
C	4.470106	-1.674202	1.126491
C	5.095921	-1.957503	-0.074710
C	-1.782951	-0.542912	0.095847
C	-4.107479	-0.125630	-0.035899
C	-5.627110	-0.135465	0.050953
H	1.808538	3.053812	0.553588
H	3.552976	4.155162	-0.788365
H	4.245909	2.601134	-1.235266
H	2.620347	3.050274	-1.794484
H	3.223084	2.146625	2.387722
H	3.902645	3.613301	1.692205
H	4.607375	2.053306	1.284143
H	0.202333	-0.538179	-1.613384
H	1.291939	-1.268953	-0.414064
H	3.635275	0.315265	-2.081450
H	3.032978	-0.413906	2.091522
H	5.326974	-1.512782	-2.151546
H	4.722850	-2.243541	2.010110
H	-1.360683	1.363254	-0.499153

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	1.733439
S1	C22	1.707691
F2	C21	1.329382
F3	C24	1.315565
F4	C24	1.334046
F5	C24	1.328733
O6	C16	1.454608
O6	C22	1.296657
O7	C15	1.237436
N8	C11	1.492625
N8	C12	1.438439
N8	C15	1.329752
N9	N10	1.344257
N9	C22	1.315558
N9	H38	1.062435
N10	C23	1.280391
C11	C13	1.522035
C11	C14	1.519337
C11	H25	1.087279
C12	C18	1.389037
C12	C17	1.388527
C13	H27	1.090842
C13	H28	1.090245
C13	H26	1.089344
C14	H31	1.090184
C14	H29	1.089915
C14	H30	1.089174
C15	C16	1.530851
C16	H32	1.091698
C16	H33	1.082194
C17	C19	1.385131
C17	H34	1.082455
C18	C20	1.383463
C18	H35	1.082251
C19	C21	1.382451
C19	H36	1.081102
C20	C21	1.383759
C20	H37	1.081115
C23	C24	1.522143

Total SCF energy

	Value	Units
Total Energy	-1654.09876764	Eh
Nuclear Repulsion	2252.11236885	Eh
Electronic Energy	-3906.21113650	Eh
One Electron Energy	-6725.49869588	Eh
Two Electron Energy	2819.28755938	Eh
Potential Energy	-3302.74801078	Eh
Kinetic Energy	1648.64924313	Eh
Virial Ratio	2.00330545
Dispersion correction	-0.018529869	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	50.96021	-50.33942	0.62080
y	19.12674	-19.45148	-0.32474
z	-0.84616	0.69841	-0.14775
μ [Debye]			1.81996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1654.09876764	Eh
Final Single Point Energy	-1654.11729215
Nuclear Repulsion	2252.11236885	Eh
Zero point vibrational energy	0.2808301	Eh
Dispersion correction	-0.018529869	Eh


Total enthalpy	-1653.81345912	Eh
Final Gibbs free energy	-1653.88705428	Eh

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