cyflufenamid_CONF45_water

Title:	cyflufenamid_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402121
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_CONF45_water
F	2.549732	1.095782	2.108047
F	0.648934	-2.706117	-1.228361
F	-0.041462	-0.738872	-1.752510
F	1.449500	-1.709984	-2.953232
F	5.116701	0.768201	1.387989
O	-1.294130	-0.607981	1.988948
O	1.235015	2.263790	-0.815822
N	-0.056527	-0.929165	1.495065
N	-0.243256	1.194959	0.543476
C	-2.683378	-2.461839	1.251830
C	-1.957669	-3.531107	0.495511
C	-3.066865	-3.899588	1.428872
C	-2.018782	-1.763222	2.397113
C	0.431516	0.021777	0.798628
C	1.812434	-0.181778	0.294073
C	2.128978	-0.913549	-0.850237
C	2.841244	0.370739	1.028862
C	0.133328	2.195749	-0.309528
C	-0.932803	3.245410	-0.540699
C	3.456245	-1.093082	-1.214622
C	1.047145	-1.516344	-1.695708
C	-2.331633	2.696736	-0.601655
C	4.161111	0.202724	0.655672
C	4.477057	-0.535733	-0.462201
C	-2.697101	1.838919	-1.639079
C	-3.265827	2.996774	0.384246
C	-3.970223	1.293482	-1.687654
C	-4.543879	2.452277	0.336084
C	-4.897841	1.598509	-0.697770
H	-3.375658	-1.847656	0.684846
H	-0.947035	-3.768612	0.800774
H	-2.136479	-3.609790	-0.568776
H	-2.803509	-4.381430	2.362818
H	-4.008992	-4.227451	1.010019
H	-1.361831	-2.445319	2.945752
H	-2.763877	-1.380923	3.096852
H	-1.189603	1.229265	0.901931
H	-0.674841	3.765511	-1.463631
H	-0.846819	3.976323	0.268925
H	3.719960	-1.663866	-2.093256
H	5.511674	-0.669269	-0.747610
H	-1.977327	1.595453	-2.412282
H	-2.991554	3.658230	1.197237
H	-4.240293	0.628483	-2.497620
H	-5.260541	2.695067	1.109732
H	-5.891590	1.171737	-0.734961

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	1.332406
F2	C21	1.338860
F3	C21	1.338938
F4	C21	1.334448
F5	C23	1.330115
O6	C13	1.423482
O6	N8	1.370672
O7	C18	1.214363
N8	C14	1.275736
N9	C14	1.377235
N9	C18	1.367849
N9	H37	1.012541
C10	C12	1.498509
C10	C11	1.497333
C10	H30	1.085331
C10	C13	1.497140
C11	H31	1.082116
C11	C12	1.495746
C11	H32	1.082068
C12	H33	1.083413
C12	H34	1.081913
C13	H35	1.094461
C13	H36	1.091308
C14	C15	1.484232
C15	C16	1.394681
C15	C17	1.379725
C16	C20	1.388037
C16	C21	1.499515
C17	C23	1.381864
C18	C19	1.513890
C19	H38	1.090345
C19	H39	1.094129
C19	C22	1.503823
C20	C24	1.385219
C20	H40	1.080434
C22	C26	1.390950
C22	C25	1.394871
C23	C24	1.376510
C24	H41	1.081537
C25	C27	1.385893
C25	H42	1.084063
C26	H43	1.083376
C26	C28	1.390041
C27	H44	1.082223
C27	C29	1.390463
C28	H45	1.082166
C28	C29	1.386745
C29	H46	1.082153

Solvation input


CPCM Dielectric	-0.03398513Eh
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	-1531.65870445	Eh
Nuclear Repulsion	2979.36467290	Eh
Electronic Energy	-4511.02337735	Eh
One Electron Energy	-8029.11481865	Eh
Two Electron Energy	3518.09144131	Eh
Potential Energy	-3057.45184042	Eh
Kinetic Energy	1525.79313597	Eh
Virial Ratio	2.00384428
Dispersion correction	-0.025165596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.46842	37.06491	-1.40351
y	-1.83475	1.74505	-0.08971
z	5.98258	-5.92239	0.06020
μ [Debye]			3.57799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65870445	Eh
Final Single Point Energy	-1531.68387004
CPCM Dielectric	-0.03398513	Eh
Nuclear Repulsion	2979.3646729	Eh
Dispersion correction	-0.025165596	Eh

Report data

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