cyflufenamid_CONF261_water

Title:	cyflufenamid_CONF261_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402173
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_CONF261_water
F	1.716519	1.230487	1.920657
F	1.044504	-1.082684	-2.518976
F	2.952633	-2.001696	-2.884840
F	1.619894	-2.844555	-1.428800
F	4.372950	1.544330	2.018754
O	-1.354098	-1.443467	0.851355
O	1.004240	1.943123	-1.462391
N	0.007328	-1.405270	0.759156
N	-0.442803	0.613488	-0.319576
C	-3.265472	-2.500703	1.712026
C	-4.193732	-2.749937	0.562415
C	-4.109524	-3.737674	1.682786
C	-1.792803	-2.633364	1.504164
C	0.411882	-0.358212	0.153168
C	1.883509	-0.190342	0.070804
C	2.698045	-0.828465	-0.865569
C	2.479247	0.605782	1.025498
C	-0.126919	1.689475	-1.097438
C	-1.312987	2.527870	-1.529870
C	4.073880	-0.661288	-0.819151
C	2.081344	-1.691025	-1.924665
C	-2.495541	2.499206	-0.603455
C	3.851634	0.771110	1.070462
C	4.656519	0.140541	0.150777
C	-2.535097	3.348248	0.500528
C	-3.545002	1.604050	-0.802002
C	-3.600536	3.304637	1.386889
C	-4.608913	1.552813	0.090143
C	-4.639448	2.404188	1.185256
H	-3.562497	-1.732982	2.418441
H	-3.756874	-3.025832	-0.389696
H	-5.079763	-2.133220	0.485040
H	-3.617424	-4.683387	1.491973
H	-4.934484	-3.798029	2.379986
H	-1.564338	-3.506425	0.884234
H	-1.269281	-2.746100	2.457433
H	-1.419821	0.482405	-0.088092
H	-1.597415	2.161921	-2.521840
H	-0.949176	3.546498	-1.666150
H	4.719044	-1.147644	-1.536117
H	5.729492	0.272473	0.187212
H	-1.725106	4.048932	0.665030
H	-3.529078	0.941056	-1.659351
H	-3.619961	3.974067	2.236981
H	-5.414849	0.849327	-0.074917
H	-5.469536	2.368725	1.878561

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	1.331661
F2	C21	1.341015
F3	C21	1.333266
F4	C21	1.337703
F5	C23	1.329999
O6	N8	1.365079
O6	C13	1.426351
O7	C18	1.215339
N8	C14	1.275624
N9	C18	1.364771
N9	C14	1.377742
N9	H37	1.012587
C10	H30	1.084731
C10	C13	1.493171
C10	C12	1.497790
C10	C11	1.498462
C11	H31	1.083272
C11	H32	1.082302
C11	C12	1.495977
C12	H33	1.083026
C12	H34	1.081799
C13	H35	1.094872
C13	H36	1.093392
C14	C15	1.483459
C15	C16	1.395516
C15	C17	1.378462
C16	C20	1.386732
C16	C21	1.498671
C17	C23	1.383041
C18	C19	1.515474
C19	H39	1.090199
C19	C22	1.502498
C19	H38	1.094908
C20	C24	1.386780
C20	H40	1.080194
C22	C25	1.393275
C22	C26	1.393590
C23	C24	1.375237
C24	H41	1.081668
C25	H42	1.083561
C25	C27	1.386614
C26	H43	1.083910
C26	C28	1.389408
C27	H44	1.082206
C27	C29	1.389533
C28	H45	1.082437
C28	C29	1.387460
C29	H46	1.082116

Solvation input


CPCM Dielectric	-0.03484266Eh
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	-1531.66032488	Eh
Nuclear Repulsion	2916.44895055	Eh
Electronic Energy	-4448.10927543	Eh
One Electron Energy	-7903.18768668	Eh
Two Electron Energy	3455.07841124	Eh
Potential Energy	-3057.45427387	Eh
Kinetic Energy	1525.79394899	Eh
Virial Ratio	2.00384480
Dispersion correction	-0.023508114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.73710	44.34466	-1.39243
y	-0.78340	0.61644	-0.16697
z	9.65365	-9.25685	0.39680
μ [Debye]			3.70458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66032488	Eh
Final Single Point Energy	-1531.683833
CPCM Dielectric	-0.03484266	Eh
Nuclear Repulsion	2916.44895055	Eh
Dispersion correction	-0.023508114	Eh

Report data

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