cyflufenamid_CONF278_octanol

Title:	cyflufenamid_CONF278_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402302
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_CONF278_octanol
F	1.618108	1.656900	1.466180
F	0.932818	-1.787782	-2.166680
F	2.901777	-2.601287	-2.445818
F	1.732466	-3.199982	-0.752681
F	4.258218	2.086202	1.394098
O	-1.406582	-1.464957	0.860428
O	0.869416	1.697225	-1.768710
N	-0.047822	-1.388580	0.792664
N	-0.521720	0.584500	-0.360536
C	-3.301340	-2.639450	1.606924
C	-4.057645	-3.103217	0.399768
C	-4.006926	-3.959913	1.624858
C	-1.808332	-2.631868	1.572189
C	0.341714	-0.362147	0.148245
C	1.808022	-0.182360	0.028729
C	2.632954	-1.018339	-0.726938
C	2.388461	0.851343	0.736168
C	-0.228029	1.559574	-1.271797
C	-1.401752	2.441223	-1.651368
C	4.003983	-0.803354	-0.748686
C	2.048465	-2.151630	-1.520864
C	-2.426689	2.644801	-0.570744
C	3.752293	1.069583	0.701187
C	4.568593	0.242563	-0.036317
C	-3.605421	1.903482	-0.550519
C	-2.191786	3.561524	0.453024
C	-4.530197	2.071260	0.472936
C	-3.116657	3.735547	1.471247
C	-4.288696	2.988963	1.484654
H	-3.753315	-1.843304	2.189337
H	-3.486936	-3.418737	-0.465654
H	-4.987332	-2.602657	0.161356
H	-3.403875	-4.859248	1.593669
H	-4.899648	-4.045351	2.230551
H	-1.427522	-3.524862	1.065048
H	-1.389196	-2.611545	2.582948
H	-1.480746	0.516211	-0.042958
H	-1.862914	1.981564	-2.531302
H	-0.987638	3.394833	-1.980608
H	4.658314	-1.440881	-1.325596
H	5.636522	0.414005	-0.058316
H	-3.803247	1.189655	-1.341929
H	-1.278341	4.144968	0.451314
H	-5.441970	1.487540	0.474196
H	-2.922668	4.454961	2.256541
H	-5.009865	3.124428	2.280477

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	1.332398
F2	C21	1.339452
F3	C21	1.336365
F4	C21	1.337536
F5	C23	1.330263
O6	C13	1.424671
O6	N8	1.362591
O7	C18	1.212541
N8	C14	1.273020
N9	C18	1.366536
N9	C14	1.378592
N9	H37	1.012546
C10	C13	1.493431
C10	H30	1.085051
C10	C12	1.497263
C10	C11	1.498100
C11	H31	1.083613
C11	H32	1.082459
C11	C12	1.495776
C12	H34	1.082181
C12	H33	1.083257
C13	H35	1.095284
C13	H36	1.094405
C14	C15	1.482116
C15	C16	1.396569
C15	C17	1.380551
C16	C20	1.387952
C16	C21	1.502097
C17	C23	1.381626
C18	C19	1.516247
C19	H39	1.090533
C19	C22	1.503226
C19	H38	1.094642
C20	C24	1.385712
C20	H40	1.080470
C22	C26	1.394153
C22	C25	1.392613
C23	C24	1.376307
C24	H41	1.081827
C25	C27	1.389540
C25	H42	1.083981
C26	C28	1.386524
C26	H43	1.083878
C27	C29	1.387110
C27	H44	1.082617
C28	C29	1.389692
C28	H45	1.082532
C29	H46	1.082483

Solvation input


CPCM Dielectric	-0.02930918Eh
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	-1531.67235181	Eh
Nuclear Repulsion	2911.12480573	Eh
Electronic Energy	-4442.79715754	Eh
One Electron Energy	-7892.40350179	Eh
Two Electron Energy	3449.60634425	Eh
Potential Energy	-3057.46174370	Eh
Kinetic Energy	1525.78939189	Eh
Virial Ratio	2.00385568
Dispersion correction	-0.022955660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.33551	43.01001	-1.32549
y	0.41333	-0.38187	0.03146
z	9.51928	-8.96300	0.55628
μ [Debye]			3.65469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67235181	Eh
Final Single Point Energy	-1531.69530747
CPCM Dielectric	-0.02930918	Eh
Nuclear Repulsion	2911.12480573	Eh
Dispersion correction	-0.022955660	Eh

Report data

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