cyflufenamid_CONF20_octanol

Title:	cyflufenamid_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402327
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_CONF20_octanol
F	1.562720	1.216842	-2.130449
F	2.720093	-1.965770	2.718066
F	0.827440	-1.037175	2.311841
F	1.383691	-2.846132	1.287277
F	4.235481	1.292670	-2.353765
O	-1.638964	-1.298213	-0.848118
O	1.056729	2.069367	1.144973
N	-0.274187	-1.308398	-0.812239
N	-0.554383	0.788476	0.186012
C	-1.964982	-3.644625	-0.293693
C	-2.945871	-3.743926	0.832988
C	-2.968809	-4.755235	-0.270245
C	-2.125196	-2.555310	-1.310148
C	0.210390	-0.256382	-0.285686
C	1.694229	-0.188155	-0.266345
C	2.491708	-0.869829	0.652326
C	2.311442	0.542948	-1.259263
C	-0.111659	1.875286	0.888154
C	-1.205591	2.806030	1.372168
C	3.873934	-0.809454	0.553061
C	1.856314	-1.678893	1.742776
C	-2.416105	2.898723	0.485445
C	3.688444	0.591867	-1.364165
C	4.477416	-0.080553	-0.459293
C	-2.383109	3.690998	-0.660895
C	-3.574744	2.182094	0.772741
C	-3.484946	3.767741	-1.498533
C	-4.678098	2.253412	-0.068388
C	-4.635959	3.046670	-1.205379
H	-0.939184	-3.918651	-0.071334
H	-3.748689	-3.016960	0.872112
H	-2.576572	-4.050700	1.803424
H	-3.786694	-4.717207	-0.980132
H	-2.611223	-5.755140	-0.061196
H	-3.181293	-2.381130	-1.526039
H	-1.630034	-2.814240	-2.250909
H	-1.550865	0.701459	0.033803
H	-0.749088	3.786619	1.510043
H	-1.492299	2.452497	2.367753
H	4.505152	-1.329448	1.258968
H	5.554914	-0.035506	-0.542371
H	-1.487944	4.254932	-0.896748
H	-3.616256	1.563544	1.662054
H	-3.446332	4.392218	-2.382088
H	-5.571775	1.690788	0.169175
H	-5.496566	3.107301	-1.859129

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	1.331797
F2	C21	1.334018
F3	C21	1.339484
F4	C21	1.339141
F5	C23	1.330294
O6	C13	1.424846
O6	N8	1.365287
O7	C18	1.211922
N8	C14	1.272325
N9	C18	1.367539
N9	C14	1.378080
N9	H37	1.011788
C10	C11	1.497135
C10	C12	1.497222
C10	C13	1.498485
C10	H30	1.084802
C11	H32	1.082699
C11	H31	1.083756
C11	C12	1.496795
C12	H34	1.082303
C12	H33	1.083661
C13	H36	1.094194
C13	H35	1.091920
C14	C15	1.485533
C15	C16	1.394492
C15	C17	1.378894
C16	C21	1.499130
C16	C20	1.387100
C17	C23	1.381858
C18	C19	1.515665
C19	H38	1.090394
C19	C22	1.503401
C19	H39	1.094704
C20	C24	1.385766
C20	H40	1.080340
C22	C26	1.392315
C22	C25	1.393874
C23	C24	1.376016
C24	H41	1.081634
C25	H42	1.083960
C25	C27	1.386208
C26	C28	1.389235
C26	H43	1.084069
C27	H44	1.082650
C27	C29	1.389501
C28	H45	1.082423
C28	C29	1.387005
C29	H46	1.082455

Solvation input


CPCM Dielectric	-0.02901634Eh
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	-1531.67190113	Eh
Nuclear Repulsion	2922.34246029	Eh
Electronic Energy	-4454.01436142	Eh
One Electron Energy	-7914.91873747	Eh
Two Electron Energy	3460.90437605	Eh
Potential Energy	-3057.47009426	Eh
Kinetic Energy	1525.79819313	Eh
Virial Ratio	2.00384960
Dispersion correction	-0.023163679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.03224	38.77471	-1.25753
y	-2.49326	2.34916	-0.14409
z	-2.81501	2.73906	-0.07595
μ [Debye]			3.22309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67190113	Eh
Final Single Point Energy	-1531.69506481
CPCM Dielectric	-0.02901634	Eh
Nuclear Repulsion	2922.34246029	Eh
Dispersion correction	-0.023163679	Eh

Report data

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