flufenacet_CONF70_water

Title:	flufenacet_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367658
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F4N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flufenacet_CONF70_water
S	1.899801	0.718410	0.096649
F	-2.831930	-5.405714	-1.781640
F	4.650466	3.318706	1.193506
F	3.550739	1.927139	2.422361
F	5.010151	1.201062	1.024813
O	0.213492	1.105949	-1.988768
O	-1.242523	1.710628	0.113264
N	-2.252743	-0.319225	0.268765
N	1.807452	2.659705	-1.565299
N	2.830686	2.929385	-0.741778
C	-3.023678	0.027187	1.479002
C	-2.391193	-1.631628	-0.268020
C	-2.549236	-0.779290	2.678143
C	-4.519337	-0.124604	1.255656
C	-1.405411	0.565445	-0.282592
C	-0.606532	0.065293	-1.486048
C	-1.556345	-2.657106	0.161584
C	-3.375721	-1.893919	-1.214404
C	-1.697752	-3.937857	-0.349777
C	-3.531681	-3.170692	-1.730217
C	-2.687117	-4.169093	-1.285479
C	1.211473	1.551050	-1.263297
C	3.005687	2.037241	0.164548
C	4.068539	2.128760	1.208764
H	-2.815567	1.078066	1.669689
H	-3.056797	-0.423878	3.575322
H	-2.775513	-1.841243	2.573426
H	-1.476309	-0.667902	2.836359
H	-4.811063	-1.164351	1.102642
H	-4.862381	0.460698	0.402439
H	-5.047905	0.235587	2.138592
H	-0.010135	-0.822735	-1.248714
H	-1.267765	-0.207442	-2.308135
H	-0.783578	-2.454809	0.891407
H	-4.023091	-1.097018	-1.555146
H	-1.048573	-4.739516	-0.023950
H	-4.295431	-3.381313	-2.466726

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	C23	1.722472
S1	C22	1.736818
F2	C21	1.340290
F3	C24	1.324705
F4	C24	1.334760
F5	C24	1.334577
O6	C16	1.417086
O6	C22	1.311636
O7	C15	1.222570
N8	C11	1.476149
N8	C12	1.424678
N8	C15	1.343357
N9	N10	1.340866
N9	C22	1.294416
N10	C23	1.283734
C11	H25	1.088126
C11	C14	1.519842
C11	C13	1.521000
C12	C17	1.390373
C12	C18	1.390588
C13	H26	1.090351
C13	H27	1.090830
C13	H28	1.090235
C14	H30	1.090063
C14	H31	1.090274
C14	H29	1.090684
C15	C16	1.528616
C16	H32	1.095724
C16	H33	1.089697
C17	H34	1.082005
C17	C19	1.386293
C18	H35	1.081778
C18	C20	1.385834
C19	C21	1.381250
C19	H36	1.081783
C20	H37	1.081721
C20	C21	1.381262
C23	C24	1.492788

Solvation input


CPCM Dielectric	-0.04298513Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1653.74049560	Eh
Nuclear Repulsion	2292.43698041	Eh
Electronic Energy	-3946.17747601	Eh
One Electron Energy	-6829.81685476	Eh
Two Electron Energy	2883.63937876	Eh
Potential Energy	-3302.11285168	Eh
Kinetic Energy	1648.37235608	Eh
Virial Ratio	2.00325663
Dispersion correction	-0.018481510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.92959	41.36530	-2.56429
y	-15.07124	11.24149	-3.82975
z	4.53720	-3.87131	0.66589
μ [Debye]			11.83671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.7404956	Eh
Final Single Point Energy	-1653.75897711
CPCM Dielectric	-0.04298513	Eh
Nuclear Repulsion	2292.43698041	Eh
Dispersion correction	-0.018481510	Eh

Report data

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