cyflufenamid_CONF126_water

Title:	cyflufenamid_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402219
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_CONF126_water
F	2.331185	0.217354	2.286359
F	0.957637	-0.529300	-3.423668
F	0.192538	-1.987323	-2.047388
F	-0.449671	0.060597	-1.913210
F	4.851853	0.269450	1.366231
O	-1.549903	-1.474442	1.517576
O	0.825322	2.428175	0.175619
N	-0.283668	-1.478173	1.004934
N	-0.590696	0.842938	0.992385
C	-1.421110	-3.279343	3.147668
C	-1.387480	-4.757840	3.391347
C	-0.110525	-4.004070	3.191700
C	-1.977000	-2.792852	1.846182
C	0.136834	-0.302683	0.748382
C	1.493369	-0.229964	0.150037
C	1.746047	-0.433861	-1.207855
C	2.559500	0.007293	0.991393
C	-0.267494	2.115348	0.603082
C	-1.419614	3.087369	0.702075
C	3.048177	-0.397036	-1.685478
C	0.613395	-0.721177	-2.149352
C	-2.342326	2.857592	-0.470542
C	3.856451	0.041772	0.513278
C	4.108739	-0.156952	-0.825095
C	-1.947831	3.229295	-1.754225
C	-3.568540	2.223721	-0.298425
C	-2.765307	2.969955	-2.844345
C	-4.390243	1.967845	-1.388581
C	-3.989328	2.337377	-2.664426
H	-1.663053	-2.660171	4.005437
H	-1.721948	-5.409662	2.592991
H	-1.629482	-5.112258	4.384557
H	0.422118	-4.149646	2.260245
H	0.528318	-3.841910	4.050124
H	-3.064660	-2.716986	1.898439
H	-1.728897	-3.480242	1.031289
H	-1.525953	0.703378	1.354533
H	-1.015282	4.098810	0.689679
H	-1.959373	2.949166	1.640735
H	3.263897	-0.554520	-2.732493
H	5.124934	-0.126092	-1.194543
H	-0.995331	3.724030	-1.903185
H	-3.884398	1.931149	0.695981
H	-2.447044	3.263257	-3.836350
H	-5.343728	1.478139	-1.238910
H	-4.627344	2.135568	-3.514910

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	1.331612
F2	C21	1.333867
F3	C21	1.338149
F4	C21	1.340538
F5	C23	1.330485
O6	C13	1.424289
O6	N8	1.366077
O7	C18	1.214427
N8	C14	1.274526
N9	C18	1.369322
N9	C14	1.378871
N9	H37	1.012588
C10	C11	1.498821
C10	H30	1.085209
C10	C13	1.496514
C10	C12	1.498266
C11	H32	1.081963
C11	H31	1.083565
C11	C12	1.496209
C12	H34	1.082270
C12	H33	1.082825
C13	H35	1.091554
C13	H36	1.094582
C14	C15	1.484416
C15	C17	1.378697
C15	C16	1.396170
C16	C20	1.387452
C16	C21	1.500622
C17	C23	1.382702
C18	C19	1.510631
C19	H39	1.091569
C19	H38	1.089335
C19	C22	1.509710
C20	H40	1.080545
C20	C24	1.386611
C22	C26	1.391049
C22	C25	1.393424
C23	C24	1.376366
C24	H41	1.081710
C25	H42	1.083609
C25	C27	1.387042
C26	H43	1.083609
C26	C28	1.388923
C27	H44	1.082308
C27	C29	1.389515
C28	C29	1.387468
C28	H45	1.082288
C29	H46	1.082180

Solvation input


CPCM Dielectric	-0.03726944Eh
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	-1531.65882902	Eh
Nuclear Repulsion	2948.21183173	Eh
Electronic Energy	-4479.87066075	Eh
One Electron Energy	-7967.26513641	Eh
Two Electron Energy	3487.39447566	Eh
Potential Energy	-3057.43924331	Eh
Kinetic Energy	1525.78041429	Eh
Virial Ratio	2.00385273
Dispersion correction	-0.023668233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.40621	27.16227	-1.24394
y	-5.62617	5.35793	-0.26824
z	13.20187	-12.87745	0.32442
μ [Debye]			3.33799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65882902	Eh
Final Single Point Energy	-1531.68249726
CPCM Dielectric	-0.03726944	Eh
Nuclear Repulsion	2948.21183173	Eh
Dispersion correction	-0.023668233	Eh

Report data

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