cyflufenamid_CONF392_octanol

Title:	cyflufenamid_CONF392_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402273
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_CONF392_octanol
F	1.850589	1.062171	2.098022
F	0.934266	-3.072628	-1.176320
F	-0.496352	-1.506439	-1.531891
F	1.059306	-1.885771	-2.961532
F	4.215090	1.708564	1.007535
O	-1.114044	-1.931270	2.329734
O	-0.254504	1.703763	-0.610338
N	0.064287	-1.724820	1.668798
N	-1.022147	0.212048	0.922577
C	-1.307501	-4.342905	2.017522
C	-0.123319	-5.002298	1.381929
C	-0.875720	-5.706238	2.465744
C	-1.122157	-3.201269	2.969902
C	0.052761	-0.649304	0.989274
C	1.322325	-0.324035	0.288564
C	1.695729	-0.861236	-0.943235
C	2.193957	0.536807	0.922769
C	-1.134763	1.321789	0.126620
C	-2.471298	2.022389	0.262160
C	2.918957	-0.526224	-1.506403
C	0.796691	-1.828470	-1.653883
C	-2.573576	3.193535	-0.666119
C	3.410347	0.871352	0.358316
C	3.779631	0.345163	-0.858634
C	-2.265310	4.477370	-0.229340
C	-2.921201	3.002870	-2.000613
C	-2.298835	5.551048	-1.109373
C	-2.953630	4.072416	-2.883196
C	-2.637689	5.350286	-2.440141
H	-2.215581	-4.296021	1.424638
H	0.860692	-4.615015	1.614300
H	-0.231635	-5.366433	0.368386
H	-0.404069	-5.792511	3.437854
H	-1.498511	-6.550687	2.200563
H	-0.208386	-3.328414	3.560165
H	-1.961193	-3.143678	3.666151
H	-1.823968	-0.038271	1.486119
H	-2.591616	2.334185	1.303974
H	-3.265641	1.295288	0.069033
H	3.221472	-0.933754	-2.460282
H	4.731968	0.612462	-1.296836
H	-1.994131	4.640696	0.807302
H	-3.164957	2.007397	-2.353716
H	-2.054946	6.544704	-0.755317
H	-3.220741	3.907614	-3.919356
H	-2.656923	6.185173	-3.129029

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	1.332339
F2	C21	1.339747
F3	C21	1.338113
F4	C21	1.334989
F5	C23	1.330421
O6	C13	1.422244
O6	N8	1.366719
O7	C18	1.209904
N8	C14	1.272250
N9	H37	1.011512
N9	C18	1.370312
N9	C14	1.379059
C10	C12	1.498671
C10	C13	1.498237
C10	H30	1.085504
C10	C11	1.497019
C11	C12	1.495424
C11	H32	1.082403
C11	H31	1.082711
C12	H33	1.083926
C12	H34	1.082259
C13	H36	1.091815
C13	H35	1.095241
C14	C15	1.486132
C15	C16	1.394756
C15	C17	1.379495
C16	C20	1.387688
C16	C21	1.499610
C17	C23	1.382075
C18	C19	1.515103
C19	C22	1.497914
C19	H38	1.094107
C19	H39	1.094054
C20	C24	1.385525
C20	H40	1.080500
C22	C25	1.390696
C22	C26	1.392146
C23	C24	1.376304
C24	H41	1.081857
C25	C27	1.388656
C25	H42	1.083900
C26	C28	1.387059
C26	H43	1.084004
C27	H44	1.082677
C27	C29	1.387830
C28	H45	1.082652
C28	C29	1.388909
C29	H46	1.082577

Solvation input


CPCM Dielectric	-0.03407456Eh
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	-1531.67149838	Eh
Nuclear Repulsion	2889.72052875	Eh
Electronic Energy	-4421.39202714	Eh
One Electron Energy	-7850.20926808	Eh
Two Electron Energy	3428.81724094	Eh
Potential Energy	-3057.46575054	Eh
Kinetic Energy	1525.79425216	Eh
Virial Ratio	2.00385193
Dispersion correction	-0.022483632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.68516	23.68731	-0.99785
y	-2.67055	2.30201	-0.36854
z	8.31384	-7.75840	0.55544
μ [Debye]			3.05020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67149838	Eh
Final Single Point Energy	-1531.69398201
CPCM Dielectric	-0.03407456	Eh
Nuclear Repulsion	2889.72052875	Eh
Dispersion correction	-0.022483632	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License