cyflufenamid_CONF153_octanol

Title:	cyflufenamid_CONF153_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402340
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_CONF153_octanol
F	1.525988	0.321370	2.239339
F	1.033134	-2.317968	-2.216001
F	0.880047	-0.261900	-2.810494
F	2.617373	-1.403292	-3.342375
F	4.187141	0.291832	2.447490
O	-1.759627	-1.416271	0.461850
O	1.114181	2.169976	-0.765351
N	-0.395701	-1.461531	0.473819
N	-0.577162	0.690083	-0.433401
C	-2.202631	-2.299986	2.684728
C	-2.184975	-3.505078	3.576432
C	-0.951810	-2.673554	3.419410
C	-2.299269	-2.505118	1.204127
C	0.135635	-0.399916	0.017686
C	1.621178	-0.397997	0.012508
C	2.402709	-0.775771	-1.082289
C	2.252542	-0.047071	1.185915
C	-0.062466	1.889370	-0.843472
C	-1.073455	2.836437	-1.458728
C	3.785016	-0.782741	-0.975097
C	1.738272	-1.189732	-2.363364
C	-2.468380	2.730525	-0.910361
C	3.631730	-0.057092	1.289850
C	4.405236	-0.420538	0.212592
C	-3.451967	2.005026	-1.577462
C	-2.785168	3.333221	0.305558
C	-4.727534	1.882953	-1.040313
C	-4.058652	3.216465	0.840633
C	-5.033659	2.489332	0.168931
H	-2.743425	-1.436529	3.059011
H	-2.200336	-4.482821	3.109103
H	-2.730326	-3.452317	4.509804
H	-0.130586	-3.086539	2.847437
H	-0.645967	-2.046735	4.247546
H	-3.342612	-2.559193	0.888152
H	-1.809649	-3.437573	0.904249
H	-1.581728	0.572558	-0.471942
H	-1.071037	2.628070	-2.533537
H	-0.680751	3.846175	-1.336170
H	4.407926	-1.072339	-1.808844
H	5.483801	-0.426044	0.296519
H	-3.219630	1.531793	-2.524749
H	-2.028302	3.900672	0.834811
H	-5.481455	1.315423	-1.570691
H	-4.291463	3.693984	1.783856
H	-6.027871	2.397823	0.586931

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	1.331665
F2	C21	1.338601
F3	C21	1.340652
F4	C21	1.333000
F5	C23	1.330549
O6	C13	1.424000
O6	N8	1.364729
O7	C18	1.212164
N8	C14	1.271771
N9	C14	1.378280
N9	C18	1.367976
N9	H37	1.012151
C10	C12	1.497953
C10	C13	1.497864
C10	C11	1.499231
C10	H30	1.085405
C11	C12	1.495588
C11	H31	1.083796
C11	H32	1.082301
C12	H33	1.082644
C12	H34	1.082706
C13	H36	1.095047
C13	H35	1.091480
C14	C15	1.485553
C15	C17	1.377916
C15	C16	1.397170
C16	C20	1.386474
C16	C21	1.501331
C17	C23	1.383135
C18	C19	1.515775
C19	C22	1.502578
C19	H38	1.094823
C19	H39	1.090325
C20	C24	1.387973
C20	H40	1.080286
C22	C25	1.392414
C22	C26	1.393577
C23	C24	1.375096
C24	H41	1.081839
C25	H42	1.084105
C25	C27	1.389425
C26	C28	1.386253
C26	H43	1.083954
C27	C29	1.386968
C27	H44	1.082492
C28	C29	1.389440
C28	H45	1.082541
C29	H46	1.082384

Solvation input


CPCM Dielectric	-0.02862910Eh
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	-1531.67017164	Eh
Nuclear Repulsion	2931.35211927	Eh
Electronic Energy	-4463.02229091	Eh
One Electron Energy	-7932.99781149	Eh
Two Electron Energy	3469.97552058	Eh
Potential Energy	-3057.46343098	Eh
Kinetic Energy	1525.79325934	Eh
Virial Ratio	2.00385171
Dispersion correction	-0.023519001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.03560	34.80003	-1.23557
y	1.17105	-1.25275	-0.08169
z	15.58090	-15.65606	-0.07515
μ [Debye]			3.15321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67017164	Eh
Final Single Point Energy	-1531.69369064
CPCM Dielectric	-0.0286291	Eh
Nuclear Repulsion	2931.35211927	Eh
Dispersion correction	-0.023519001	Eh

Report data

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