cyflufenamid_CONF141_octanol

Title:	cyflufenamid_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402346
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_CONF141_octanol
F	2.111960	0.671827	2.192897
F	0.302319	-0.467604	-2.337853
F	2.010592	-1.215343	-3.400357
F	0.978005	-2.485676	-2.014229
F	4.771434	0.613130	1.851904
O	-1.549328	-1.323098	0.878847
O	1.136339	2.351830	-0.461931
N	-0.207876	-1.397203	0.636837
N	-0.414818	0.917447	0.377702
C	-1.750904	-3.089362	2.542872
C	-2.572375	-2.599394	3.695382
C	-2.723105	-4.009302	3.215453
C	-2.073320	-2.616768	1.159234
C	0.300526	-0.260006	0.375125
C	1.754571	-0.265419	0.080306
C	2.294759	-0.747356	-1.112630
C	2.615006	0.189170	1.058130
C	0.011708	2.142288	-0.061956
C	-1.040328	3.228854	0.031051
C	3.671537	-0.781057	-1.286490
C	1.396051	-1.230478	-2.214383
C	-2.403091	2.797214	-0.438681
C	3.984277	0.161894	0.878916
C	4.521097	-0.329296	-0.289733
C	-3.456097	2.631954	0.455287
C	-2.618666	2.530523	-1.790178
C	-4.701837	2.206139	0.009810
C	-3.860185	2.106187	-2.236219
C	-4.906262	1.941111	-1.335858
H	-0.699298	-3.274372	2.736709
H	-3.375674	-1.902295	3.487191
H	-2.072895	-2.431288	4.640982
H	-3.628159	-4.271215	2.679882
H	-2.325450	-4.807887	3.828279
H	-3.152987	-2.512631	1.032543
H	-1.715969	-3.324443	0.405443
H	-1.380840	0.840140	0.669797
H	-0.678482	4.077156	-0.550494
H	-1.084187	3.553493	1.075219
H	4.108192	-1.153454	-2.201926
H	5.594343	-0.353592	-0.423762
H	-3.302566	2.838173	1.508247
H	-1.807078	2.655798	-2.498144
H	-5.512003	2.083632	0.717266
H	-4.012839	1.902542	-3.288498
H	-5.875819	1.609056	-1.684409

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	1.331807
F2	C21	1.339205
F3	C21	1.335823
F4	C21	1.338038
F5	C23	1.330389
O6	C13	1.423646
O6	N8	1.365120
O7	C18	1.211892
N8	C14	1.272864
N9	C18	1.369474
N9	C14	1.377722
N9	H37	1.012173
C10	C13	1.497248
C10	C11	1.497719
C10	C12	1.497942
C10	H30	1.085208
C11	H32	1.082543
C11	H31	1.083780
C11	C12	1.496961
C12	H33	1.083770
C12	H34	1.082323
C13	H35	1.092051
C13	H36	1.093940
C14	C15	1.483642
C15	C17	1.379543
C15	C16	1.395408
C16	C20	1.388121
C16	C21	1.501647
C17	C23	1.381219
C18	C19	1.515274
C19	H39	1.094350
C19	H38	1.090295
C19	C22	1.504687
C20	C24	1.385411
C20	H40	1.080449
C22	C25	1.391155
C22	C26	1.394324
C23	C24	1.376657
C24	H41	1.081855
C25	H42	1.083892
C25	C27	1.389833
C26	C28	1.385779
C26	H43	1.084244
C27	C29	1.386669
C27	H44	1.082530
C28	C29	1.390028
C28	H45	1.082620
C29	H46	1.082492

Solvation input


CPCM Dielectric	-0.02947333Eh
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	-1531.67188183	Eh
Nuclear Repulsion	2916.84390332	Eh
Electronic Energy	-4448.51578515	Eh
One Electron Energy	-7903.98143912	Eh
Two Electron Energy	3455.46565397	Eh
Potential Energy	-3057.45982906	Eh
Kinetic Energy	1525.78794723	Eh
Virial Ratio	2.00385633
Dispersion correction	-0.022829838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.66635	37.45310	-1.21325
y	-1.47112	1.34838	-0.12274
z	14.95426	-14.53406	0.42020
μ [Debye]			3.27843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67188183	Eh
Final Single Point Energy	-1531.69471167
CPCM Dielectric	-0.02947333	Eh
Nuclear Repulsion	2916.84390332	Eh
Dispersion correction	-0.022829838	Eh

Report data

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