cyflufenamid_CONF81_octanol

Title:	cyflufenamid_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402234
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_CONF81_octanol
F	2.737786	0.747584	2.216803
F	1.089046	-1.217354	-3.120647
F	0.365578	-2.313974	-1.422382
F	-0.239945	-0.274576	-1.722199
F	5.208216	0.487316	1.226281
O	-1.118555	-0.830812	2.207903
O	1.101993	2.444303	-0.422275
N	0.051305	-1.063109	1.536475
N	-0.220097	1.174412	0.925943
C	-2.575630	-2.591988	1.380125
C	-1.945914	-3.545074	0.411716
C	-2.948832	-4.043628	1.402804
C	-1.787958	-2.043613	2.529836
C	0.466823	-0.018954	0.937012
C	1.788377	-0.141059	0.269953
C	1.976736	-0.654452	-1.014246
C	2.897326	0.241362	0.995306
C	0.057994	2.283865	0.169707
C	-1.082503	3.281733	0.136163
C	3.257315	-0.773253	-1.534047
C	0.799440	-1.112566	-1.822447
C	-2.343174	2.633208	-0.376334
C	4.173464	0.114656	0.477660
C	4.361874	-0.389865	-0.788394
C	-2.443960	2.277965	-1.720365
C	-3.388071	2.310945	0.484233
C	-3.561741	1.604842	-2.189223
C	-4.507858	1.634334	0.016565
C	-4.594864	1.275374	-1.320324
H	-3.320855	-1.913006	0.976972
H	-0.909428	-3.815520	0.567507
H	-2.242191	-3.479971	-0.627031
H	-2.588913	-4.646969	2.227946
H	-3.934010	-4.318974	1.049784
H	-1.068687	-2.779740	2.903635
H	-2.450898	-1.775338	3.354880
H	-1.119790	1.149176	1.388961
H	-0.777620	4.113157	-0.498544
H	-1.238526	3.676340	1.143997
H	3.422092	-1.170071	-2.525495
H	5.361553	-0.484375	-1.191903
H	-1.641119	2.526609	-2.404618
H	-3.325378	2.586273	1.530947
H	-3.624591	1.331444	-3.234795
H	-5.310535	1.387864	0.699928
H	-5.463863	0.743264	-1.685538

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	1.331829
F2	C21	1.334232
F3	C21	1.338533
F4	C21	1.338879
F5	C23	1.330421
O6	C13	1.422191
O6	N8	1.368704
O7	C18	1.210833
N8	C14	1.273684
N9	C14	1.376991
N9	C18	1.371172
N9	H37	1.012161
C10	C12	1.499017
C10	C13	1.497657
C10	H30	1.085776
C10	C11	1.497575
C11	H32	1.082134
C11	C12	1.495545
C11	H31	1.082458
C12	H33	1.083707
C12	H34	1.082134
C13	H36	1.091860
C13	H35	1.094970
C14	C15	1.485390
C15	C17	1.379185
C15	C16	1.395786
C16	C20	1.387152
C16	C21	1.499694
C17	C23	1.382946
C18	C19	1.515783
C19	H38	1.089529
C19	C22	1.507491
C19	H39	1.093521
C20	H40	1.080549
C20	C24	1.386735
C22	C26	1.391488
C22	C25	1.393835
C23	C24	1.375839
C24	H41	1.082178
C25	C27	1.386491
C25	H42	1.083780
C26	H43	1.084134
C26	C28	1.389402
C27	H44	1.082551
C27	C29	1.389560
C28	H45	1.082600
C28	C29	1.386973
C29	H46	1.082442

Solvation input


CPCM Dielectric	-0.02983019Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.66936036	Eh
Nuclear Repulsion	2995.03063970	Eh
Electronic Energy	-4526.70000006	Eh
One Electron Energy	-8060.47254949	Eh
Two Electron Energy	3533.77254943	Eh
Potential Energy	-3057.45870759	Eh
Kinetic Energy	1525.78934723	Eh
Virial Ratio	2.00385375
Dispersion correction	-0.025390798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.96245	35.65154	-1.31090
y	-4.03181	3.91337	-0.11843
z	6.25609	-6.17130	0.08480
μ [Debye]			3.35256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66936036	Eh
Final Single Point Energy	-1531.69475116
CPCM Dielectric	-0.02983019	Eh
Nuclear Repulsion	2995.0306397	Eh
Dispersion correction	-0.025390798	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License