cyflufenamid_CONF229_octanol

Title:	cyflufenamid_CONF229_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402317
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_CONF229_octanol
F	1.679341	1.105596	2.031214
F	3.027512	-1.791570	-2.962592
F	1.693423	-2.740293	-1.573366
F	1.099288	-0.931821	-2.573607
F	4.325751	1.442993	2.187903
O	-1.332819	-1.595295	0.611060
O	0.990100	2.012848	-1.374028
N	0.026431	-1.477978	0.628250
N	-0.449277	0.588144	-0.343482
C	-3.184016	-3.000705	0.959387
C	-4.090819	-3.618421	1.978034
C	-4.258248	-2.179277	1.605206
C	-1.753915	-2.758000	1.318537
C	0.417223	-0.380232	0.115171
C	1.887608	-0.175904	0.082407
C	2.725734	-0.739777	-0.881888
C	2.457973	0.559905	1.098960
C	-0.142069	1.701179	-1.074361
C	-1.347521	2.501117	-1.531647
C	4.097323	-0.553737	-0.806395
C	2.138269	-1.551984	-1.997997
C	-2.532300	2.454739	-0.607657
C	3.827627	0.737814	1.175872
C	4.654446	0.186969	0.225251
C	-2.560384	3.265261	0.525739
C	-3.594216	1.582703	-0.836354
C	-3.625900	3.206322	1.410353
C	-4.660601	1.518398	0.052316
C	-4.678739	2.330103	1.177040
H	-3.349261	-3.291759	-0.072910
H	-3.679322	-3.847637	2.953721
H	-4.827687	-4.330438	1.629584
H	-3.960120	-1.427717	2.326580
H	-5.113544	-1.902530	1.002121
H	-1.127501	-3.607898	1.032821
H	-1.640849	-2.601556	2.397317
H	-1.427565	0.410812	-0.153945
H	-1.618654	2.111700	-2.518352
H	-1.011193	3.527124	-1.683473
H	4.758456	-0.982211	-1.545547
H	5.724762	0.331166	0.287771
H	-1.740518	3.948487	0.715271
H	-3.588644	0.947686	-1.714975
H	-3.635245	3.846044	2.283591
H	-5.479231	0.836619	-0.139445
H	-5.510589	2.283788	1.868034

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	1.331595
F2	C21	1.333641
F3	C21	1.338013
F4	C21	1.339929
F5	C23	1.330268
O6	N8	1.364412
O6	C13	1.424685
O7	C18	1.211918
N8	C14	1.273191
N9	C18	1.366531
N9	C14	1.378019
N9	H37	1.012136
C10	C12	1.498600
C10	C13	1.494350
C10	H30	1.085198
C10	C11	1.497166
C11	C12	1.496051
C11	H32	1.082294
C11	H31	1.083437
C12	H33	1.083560
C12	H34	1.082512
C13	H36	1.095913
C13	H35	1.093780
C14	C15	1.484876
C15	C17	1.378445
C15	C16	1.396522
C16	C20	1.386206
C16	C21	1.500165
C17	C23	1.383300
C18	C19	1.517276
C19	H39	1.090348
C19	C22	1.503200
C19	H38	1.094872
C20	H40	1.080293
C20	C24	1.386840
C22	C25	1.393672
C22	C26	1.392988
C23	C24	1.375042
C24	H41	1.081794
C25	H42	1.083928
C25	C27	1.386124
C26	H43	1.084091
C26	C28	1.389621
C27	H44	1.082532
C27	C29	1.389484
C28	H45	1.082474
C28	C29	1.387155
C29	H46	1.082401

Solvation input


CPCM Dielectric	-0.02932745Eh
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	-1531.67176436	Eh
Nuclear Repulsion	2916.01104258	Eh
Electronic Energy	-4447.68280693	Eh
One Electron Energy	-7902.15522504	Eh
Two Electron Energy	3454.47241810	Eh
Potential Energy	-3057.46516097	Eh
Kinetic Energy	1525.79339661	Eh
Virial Ratio	2.00385266
Dispersion correction	-0.023645574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.02412	44.67669	-1.34743
y	-0.70836	0.52864	-0.17973
z	10.97949	-10.65837	0.32112
μ [Debye]			3.55034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67176436	Eh
Final Single Point Energy	-1531.69540993
CPCM Dielectric	-0.02932745	Eh
Nuclear Repulsion	2916.01104258	Eh
Dispersion correction	-0.023645574	Eh

Report data

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