cyflufenamid_CONF378_octanol

Title:	cyflufenamid_CONF378_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402277
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_CONF378_octanol
F	2.197420	1.322595	1.809833
F	0.983427	-3.191609	-0.866556
F	-0.419296	-1.618037	-1.304559
F	1.030141	-2.208058	-2.771691
F	4.499028	1.759551	0.505408
O	-0.764978	-1.788472	2.517970
O	-0.055460	1.741982	-0.586971
N	0.359191	-1.623960	1.759131
N	-0.693266	0.366017	1.106329
C	-1.055899	-4.164651	2.070833
C	-1.887339	-5.345666	2.470308
C	-2.442200	-4.323322	1.528112
C	-0.787141	-3.095163	3.085812
C	0.338766	-0.547825	1.080306
C	1.547231	-0.299907	0.253681
C	1.825150	-0.993067	-0.924414
C	2.463550	0.628496	0.703927
C	-0.849232	1.446456	0.277630
C	-2.096389	2.253599	0.570454
C	3.010969	-0.757895	-1.606195
C	0.853374	-2.000934	-1.464836
C	-2.499974	3.108258	-0.593859
C	3.643690	0.860069	0.024040
C	3.926620	0.166889	-1.131621
C	-3.333536	2.596213	-1.584308
C	-2.026239	4.410111	-0.721698
C	-3.689636	3.370968	-2.679150
C	-2.381407	5.188352	-1.815077
C	-3.214383	4.670309	-2.797265
H	-0.241908	-4.364994	1.383211
H	-2.280548	-5.374565	3.479657
H	-1.611683	-6.315192	2.075557
H	-3.212636	-3.657212	1.898341
H	-2.551476	-4.591395	0.484953
H	0.152689	-3.279626	3.614897
H	-1.587169	-3.058704	3.827894
H	-1.436846	0.175570	1.765008
H	-1.876411	2.873243	1.446031
H	-2.910327	1.587184	0.864756
H	3.241477	-1.287742	-2.519425
H	4.851570	0.350946	-1.661817
H	-3.708633	1.582810	-1.498757
H	-1.376921	4.822097	0.041928
H	-4.340248	2.959659	-3.440553
H	-2.006809	6.200657	-1.899275
H	-3.494575	5.276750	-3.649117

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	1.332526
F2	C21	1.338865
F3	C21	1.338651
F4	C21	1.334922
F5	C23	1.331310
O6	C13	1.424913
O6	N8	1.366256
O7	C18	1.210349
N8	C14	1.272512
N9	C18	1.370553
N9	C14	1.378722
N9	H37	1.011454
C10	C11	1.498556
C10	C12	1.497182
C10	H30	1.084224
C10	C13	1.498739
C11	H32	1.082495
C11	H31	1.083621
C11	C12	1.496927
C12	H33	1.083671
C12	H34	1.082583
C13	H35	1.094184
C13	H36	1.091815
C14	C15	1.484978
C15	C17	1.379962
C15	C16	1.394854
C16	C20	1.387911
C16	C21	1.500733
C17	C23	1.381522
C18	C19	1.514142
C19	C22	1.499649
C19	H38	1.094981
C19	H39	1.092345
C20	C24	1.385230
C20	H40	1.080676
C22	C26	1.391254
C22	C25	1.392122
C23	C24	1.376990
C24	H41	1.081904
C25	C27	1.387707
C25	H42	1.083975
C26	C28	1.388265
C26	H43	1.083730
C27	H44	1.082684
C27	C29	1.388562
C28	H45	1.082670
C28	C29	1.388132
C29	H46	1.082557

Solvation input


CPCM Dielectric	-0.03417116Eh
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	-1531.67248134	Eh
Nuclear Repulsion	2885.95114465	Eh
Electronic Energy	-4417.62362599	Eh
One Electron Energy	-7842.54889228	Eh
Two Electron Energy	3424.92526629	Eh
Potential Energy	-3057.45439945	Eh
Kinetic Energy	1525.78191811	Eh
Virial Ratio	2.00386068
Dispersion correction	-0.022218524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.88586	29.97819	-0.90767
y	-1.72247	1.40228	-0.32020
z	8.63028	-7.90322	0.72706
μ [Debye]			3.06600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67248134	Eh
Final Single Point Energy	-1531.69469987
CPCM Dielectric	-0.03417116	Eh
Nuclear Repulsion	2885.95114465	Eh
Dispersion correction	-0.022218524	Eh

Report data

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