cyflufenamid_CONF263_octanol

Title:	cyflufenamid_CONF263_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402308
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_CONF263_octanol
F	2.703374	0.125316	2.392421
F	0.700047	0.695799	-2.566158
F	1.628797	-1.091825	-3.304245
F	0.131330	-1.222017	-1.776826
F	5.242635	0.135331	1.593651
O	-1.034176	-1.229270	1.885154
O	1.096320	2.469189	0.127262
N	0.243560	-1.292922	1.413719
N	-0.345520	0.750427	0.448782
C	-2.803705	-2.285354	3.008109
C	-4.001137	-2.174057	2.113107
C	-3.802116	-3.400352	2.945615
C	-1.454408	-2.489601	2.399130
C	0.549957	-0.258918	0.737969
C	1.931741	-0.214909	0.200614
C	2.249052	-0.369549	-1.153724
C	2.966898	-0.047423	1.099881
C	-0.039409	2.045508	0.141970
C	-1.240631	2.931923	-0.131374
C	3.573817	-0.349258	-1.563779
C	1.176103	-0.502979	-2.195991
C	-2.441952	2.219730	-0.686994
C	4.286488	-0.032496	0.683820
C	4.599332	-0.182727	-0.646337
C	-3.471680	1.790870	0.147397
C	-2.516888	1.931568	-2.048537
C	-4.547775	1.076717	-0.365024
C	-3.592945	1.224176	-2.562538
C	-4.608775	0.789023	-1.720601
H	-2.813804	-1.681226	3.909463
H	-3.844904	-2.253843	1.043718
H	-4.782874	-1.481479	2.398037
H	-3.513689	-4.316017	2.443618
H	-4.443275	-3.548947	3.804723
H	-1.500381	-3.227612	1.590845
H	-0.733688	-2.845834	3.141563
H	-1.323423	0.509639	0.554275
H	-0.904300	3.719893	-0.806311
H	-1.489671	3.419548	0.816534
H	3.835262	-0.469144	-2.605278
H	5.632404	-0.172252	-0.966730
H	-3.431426	2.014462	1.207484
H	-1.730208	2.268617	-2.712717
H	-5.339008	0.748195	0.296697
H	-3.637320	1.008153	-3.622417
H	-5.446128	0.232387	-2.121463

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	1.330392
F2	C21	1.341910
F3	C21	1.334128
F4	C21	1.335764
F5	C23	1.330479
O6	N8	1.363419
O6	C13	1.424500
O7	C18	1.212272
N8	C14	1.272667
N9	C18	1.365677
N9	C14	1.379959
N9	H37	1.012621
C10	C13	1.494381
C10	H30	1.085132
C10	C12	1.497982
C10	C11	1.499086
C11	H31	1.083682
C11	H32	1.082572
C11	C12	1.495486
C12	H33	1.083344
C12	H34	1.082235
C13	H35	1.095490
C13	H36	1.094324
C14	C15	1.483244
C15	C16	1.399583
C15	C17	1.381406
C16	C20	1.386924
C16	C21	1.501780
C17	C23	1.383708
C18	C19	1.517690
C19	H38	1.090667
C19	C22	1.503032
C19	H39	1.094682
C20	C24	1.386042
C20	H40	1.080484
C22	C25	1.393007
C22	C26	1.393719
C23	C24	1.374685
C24	H41	1.081665
C25	H42	1.084158
C25	C27	1.389450
C26	C28	1.386542
C26	H43	1.083329
C27	H44	1.082521
C27	C29	1.387111
C28	H45	1.082580
C28	C29	1.389290
C29	H46	1.082448

Solvation input


CPCM Dielectric	-0.02992352Eh
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	-1531.67056831	Eh
Nuclear Repulsion	2950.72521118	Eh
Electronic Energy	-4482.39577949	Eh
One Electron Energy	-7971.41649707	Eh
Two Electron Energy	3489.02071758	Eh
Potential Energy	-3057.45409656	Eh
Kinetic Energy	1525.78352825	Eh
Virial Ratio	2.00385837
Dispersion correction	-0.024546187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.00078	41.50182	-1.49896
y	-4.44799	3.91740	-0.53059
z	11.23141	-11.65414	-0.42273
μ [Debye]			4.18209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67056831	Eh
Final Single Point Energy	-1531.69511449
CPCM Dielectric	-0.02992352	Eh
Nuclear Repulsion	2950.72521118	Eh
Dispersion correction	-0.024546187	Eh

Report data

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