cyflufenamid_CONF364_water

Title:	cyflufenamid_CONF364_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402144
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF364_water
F	2.519108	0.933397	2.091249
F	0.717827	-1.507313	-2.989190
F	0.523280	-2.716890	-1.226262
F	-0.602236	-0.897086	-1.409915
F	4.799474	1.337944	0.742683
O	-0.698157	-1.789719	2.528554
O	0.151122	2.041180	-0.183068
N	0.399304	-1.604116	1.737483
N	-0.620407	0.450664	1.247164
C	-1.069449	-4.132734	1.983064
C	-1.818434	-5.362012	2.398488
C	-2.502473	-4.307930	1.584492
C	-0.720090	-3.124114	3.032185
C	0.389611	-0.481576	1.134301
C	1.581357	-0.223440	0.286661
C	1.712706	-0.694277	-1.020661
C	2.635789	0.462519	0.850629
C	-0.723161	1.620667	0.548595
C	-2.017384	2.370224	0.762522
C	2.888137	-0.473630	-1.723768
C	0.590108	-1.453510	-1.663209
C	-2.502839	2.968216	-0.528002
C	3.807537	0.678536	0.148648
C	3.941517	0.213028	-1.139738
C	-2.959272	2.134313	-1.547115
C	-2.483489	4.341487	-0.740213
C	-3.386105	2.664281	-2.754930
C	-2.915976	4.876280	-1.948289
C	-3.365024	4.039270	-2.959068
H	-0.330665	-4.267141	1.200102
H	-2.096247	-5.461351	3.441298
H	-1.558742	-6.296468	1.917820
H	-3.244129	-3.689592	2.076580
H	-2.719082	-4.521861	0.545993
H	0.242719	-3.352460	3.497669
H	-1.477274	-3.110121	3.818167
H	-1.410999	0.185317	1.819740
H	-1.817043	3.156508	1.496334
H	-2.779751	1.721680	1.198849
H	3.008187	-0.832787	-2.735768
H	4.859879	0.384887	-1.685310
H	-2.978500	1.061062	-1.394538
H	-2.128620	4.999727	0.043573
H	-3.735990	2.004943	-3.538554
H	-2.897912	5.947991	-2.099085
H	-3.699359	4.454167	-3.901150

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.332096
F2	C21	1.333204
F3	C21	1.338476
F4	C21	1.339944
F5	C23	1.331028
O6	C13	1.426441
O6	N8	1.365526
O7	C18	1.215127
N8	C14	1.274370
N9	C18	1.366552
N9	C14	1.379111
N9	H37	1.011577
C10	C11	1.498226
C10	C12	1.497702
C10	H30	1.084849
C10	C13	1.496670
C11	H32	1.082446
C11	H31	1.083744
C11	C12	1.497193
C12	H34	1.082204
C12	H33	1.083765
C13	H35	1.093535
C13	H36	1.091463
C14	C15	1.485054
C15	C17	1.378560
C15	C16	1.395719
C16	C21	1.499843
C16	C20	1.387329
C17	C23	1.382908
C18	C19	1.510832
C19	H38	1.094011
C19	C22	1.502902
C19	H39	1.091876
C20	C24	1.386434
C20	H40	1.080532
C22	C25	1.393670
C22	C26	1.389705
C23	C24	1.376440
C24	H41	1.081930
C25	C27	1.386315
C25	H42	1.084213
C26	H43	1.083297
C26	C28	1.390143
C27	H44	1.082226
C27	C29	1.390220
C28	C29	1.387049
C28	H45	1.082419
C29	H46	1.082330

Solvation input


CPCM Dielectric	-0.04065176Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.65984458	Eh
Nuclear Repulsion	2903.90372762	Eh
Electronic Energy	-4435.56357221	Eh
One Electron Energy	-7878.56405135	Eh
Two Electron Energy	3443.00047915	Eh
Potential Energy	-3057.44277387	Eh
Kinetic Energy	1525.78292929	Eh
Virial Ratio	2.00385174
Dispersion correction	-0.022626193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.81477	29.72546	-1.08931
y	-4.49301	3.94883	-0.54418
z	8.19420	-7.64282	0.55138
μ [Debye]			3.39759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65984458	Eh
Final Single Point Energy	-1531.68247078
CPCM Dielectric	-0.04065176	Eh
Nuclear Repulsion	2903.90372762	Eh
Dispersion correction	-0.022626193	Eh

Report data

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