cyflufenamid_CONF259_octanol

Title:	cyflufenamid_CONF259_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402311
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_CONF259_octanol
F	2.690166	0.134495	2.405713
F	0.111229	-1.262414	-1.743223
F	0.706714	0.630212	-2.571977
F	1.614738	-1.183915	-3.268457
F	5.230921	0.086132	1.616331
O	-1.064233	-1.168487	1.920692
O	1.127317	2.454821	0.089058
N	0.214168	-1.256770	1.455557
N	-0.345455	0.765833	0.427895
C	-2.835907	-2.175914	3.086372
C	-4.035408	-2.086436	2.191911
C	-3.840935	-3.286263	3.063024
C	-1.489804	-2.407683	2.480243
C	0.535030	-0.246646	0.751222
C	1.919125	-0.236000	0.218264
C	2.238411	-0.424875	-1.131490
C	2.954178	-0.067996	1.117654
C	-0.015375	2.049013	0.096821
C	-1.197947	2.947872	-0.213004
C	3.565002	-0.436516	-1.536544
C	1.166385	-0.565876	-2.174318
C	-2.401585	2.244116	-0.773903
C	4.275277	-0.083641	0.706317
C	4.590155	-0.267182	-0.619179
C	-3.447405	1.842020	0.053609
C	-2.463463	1.936658	-2.131763
C	-4.527119	1.135582	-0.461813
C	-3.543166	1.237106	-2.648933
C	-4.575772	0.829239	-1.813776
H	-2.838836	-1.542656	3.967462
H	-3.883032	-2.201867	1.125190
H	-4.811844	-1.379854	2.456144
H	-3.559228	-4.219297	2.590001
H	-4.479759	-3.403616	3.928663
H	-1.541756	-3.173151	1.698272
H	-0.768075	-2.741070	3.232243
H	-1.327733	0.540329	0.526786
H	-0.838806	3.716938	-0.897863
H	-1.454124	3.458175	0.721006
H	3.827650	-0.580667	-2.574719
H	5.624468	-0.278915	-0.935844
H	-3.417372	2.081011	1.110663
H	-1.663684	2.252607	-2.790587
H	-5.331121	0.828431	0.194772
H	-3.577213	1.006105	-3.706041
H	-5.415894	0.278583	-2.217127

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	1.330339
F2	C21	1.335800
F3	C21	1.341662
F4	C21	1.334216
F5	C23	1.330490
O6	N8	1.363251
O6	C13	1.424716
O7	C18	1.212636
N8	C14	1.272553
N9	C14	1.380184
N9	C18	1.365692
N9	H37	1.012671
C10	C13	1.494357
C10	H30	1.085055
C10	C12	1.497832
C10	C11	1.498956
C11	H31	1.083714
C11	H32	1.082557
C11	C12	1.495407
C12	H33	1.083357
C12	H34	1.082219
C13	H35	1.095499
C13	H36	1.094323
C14	C15	1.483198
C15	C17	1.381471
C15	C16	1.399805
C16	C20	1.387101
C16	C21	1.502202
C17	C23	1.383743
C18	C19	1.517371
C19	H38	1.090631
C19	C22	1.502872
C19	H39	1.094719
C20	H40	1.080542
C20	C24	1.386063
C22	C25	1.392909
C22	C26	1.393608
C23	C24	1.374691
C24	H41	1.081766
C25	H42	1.084150
C25	C27	1.389423
C26	C28	1.386577
C26	H43	1.083291
C27	H44	1.082527
C27	C29	1.387089
C28	H45	1.082589
C28	C29	1.389287
C29	H46	1.082460

Solvation input


CPCM Dielectric	-0.02990795Eh
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	-1531.67057901	Eh
Nuclear Repulsion	2949.59524851	Eh
Electronic Energy	-4481.26582752	Eh
One Electron Energy	-7969.16295566	Eh
Two Electron Energy	3487.89712814	Eh
Potential Energy	-3057.45258353	Eh
Kinetic Energy	1525.78200452	Eh
Virial Ratio	2.00385938
Dispersion correction	-0.024457673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.92396	41.42080	-1.50315
y	-3.56746	3.04927	-0.51819
z	11.17911	-11.60425	-0.42514
μ [Debye]			4.18335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67057901	Eh
Final Single Point Energy	-1531.69503668
CPCM Dielectric	-0.02990795	Eh
Nuclear Repulsion	2949.59524851	Eh
Dispersion correction	-0.024457673	Eh

Report data

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