cyflufenamid_CONF427_octanol

Title:	cyflufenamid_CONF427_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402260
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_CONF427_octanol
F	0.604036	1.117425	1.751481
F	2.718115	-1.874616	-2.890093
F	1.878832	-3.105471	-1.352378
F	0.627957	-1.719408	-2.426610
F	3.021165	2.244626	1.707627
O	-1.436370	-2.695673	0.662749
O	-0.397445	1.372271	-1.419481
N	-0.178268	-2.184258	0.556394
N	-1.294521	-0.220858	-0.077637
C	-0.979442	-4.194766	2.533591
C	-2.014327	-4.045494	3.605418
C	-1.462019	-5.398811	3.282079
C	-1.372645	-4.053143	1.095050
C	-0.162079	-0.979131	0.150463
C	1.181850	-0.364214	0.023992
C	2.151091	-0.802948	-0.881837
C	1.510406	0.666783	0.883534
C	-1.347305	0.935081	-0.807102
C	-2.695727	1.620792	-0.797385
C	3.412186	-0.224715	-0.886687
C	1.840332	-1.878632	-1.882574
C	-2.539862	3.111443	-0.679873
C	2.763148	1.249606	0.863397
C	3.725090	0.802787	-0.012273
C	-2.067666	3.667861	0.507514
C	-2.847159	3.953874	-1.741302
C	-1.907937	5.039381	0.629687
C	-2.692967	5.329648	-1.620007
C	-2.222516	5.875500	-0.434937
H	0.022085	-3.851300	2.771087
H	-3.032417	-3.827688	3.304539
H	-1.717800	-3.580979	4.537267
H	-2.103248	-6.099373	2.759960
H	-0.784133	-5.861943	3.987329
H	-2.379190	-4.443081	0.930538
H	-0.689535	-4.607261	0.444410
H	-2.152208	-0.556291	0.338137
H	-3.323554	1.236362	0.008580
H	-3.197867	1.364098	-1.734363
H	4.171935	-0.555804	-1.579420
H	4.706086	1.258198	-0.020170
H	-1.819967	3.022477	1.343020
H	-3.213121	3.533457	-2.670487
H	-1.537464	5.457371	1.557169
H	-2.939980	5.973727	-2.454410
H	-2.100356	6.946894	-0.339292

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	1.333385
F2	C21	1.336269
F3	C21	1.337058
F4	C21	1.338350
F5	C23	1.330174
O6	C13	1.426068
O6	N8	1.362232
O7	C18	1.211766
N8	C14	1.271760
N9	C18	1.367882
N9	C14	1.381822
N9	H37	1.010451
C10	H30	1.085094
C10	C13	1.498021
C10	C11	1.497358
C10	C12	1.497611
C11	H32	1.082610
C11	C12	1.497017
C11	H31	1.083732
C12	H33	1.083776
C12	H34	1.082312
C13	H35	1.091901
C13	H36	1.094083
C14	C15	1.483328
C15	C17	1.381925
C15	C16	1.397298
C16	C21	1.501713
C16	C20	1.387349
C17	C23	1.381829
C18	C19	1.512791
C19	C22	1.503377
C19	H39	1.093601
C19	H38	1.091574
C20	H40	1.080147
C20	C24	1.385016
C22	C26	1.389515
C22	C25	1.393721
C23	C24	1.375419
C24	H41	1.081580
C25	C27	1.386184
C25	H42	1.084410
C26	C28	1.389691
C26	H43	1.083542
C27	C29	1.389777
C27	H44	1.082677
C28	C29	1.386964
C28	H45	1.082627
C29	H46	1.082569

Solvation input


CPCM Dielectric	-0.03449425Eh
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	-1531.67111942	Eh
Nuclear Repulsion	2875.13615797	Eh
Electronic Energy	-4406.80727739	Eh
One Electron Energy	-7820.89823710	Eh
Two Electron Energy	3414.09095971	Eh
Potential Energy	-3057.46219764	Eh
Kinetic Energy	1525.79107822	Eh
Virial Ratio	2.00385377
Dispersion correction	-0.022059163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.04506	28.06332	-0.98174
y	-1.27402	0.83955	-0.43447
z	15.52950	-14.63700	0.89250
μ [Debye]			3.54864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67111942	Eh
Final Single Point Energy	-1531.69317858
CPCM Dielectric	-0.03449425	Eh
Nuclear Repulsion	2875.13615797	Eh
Dispersion correction	-0.022059163	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License