cyflufenamid_CONF230_octanol

Title:	cyflufenamid_CONF230_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402316
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_CONF230_octanol
F	1.335228	0.501955	-2.458028
F	3.445169	-0.940815	2.867573
F	1.408501	-0.377196	2.487090
F	2.084523	-2.360841	2.007776
F	3.928575	0.705083	-3.093551
O	-1.417123	-1.587701	0.181160
O	1.218342	2.302023	0.475839
N	-0.076733	-1.580373	-0.074163
N	-0.379146	0.719783	0.149104
C	-3.377721	-2.827583	0.522370
C	-4.429183	-2.252398	-0.377376
C	-4.398008	-3.723737	-0.109103
C	-1.963072	-2.895782	0.045905
C	0.398885	-0.399320	-0.051414
C	1.853686	-0.272838	-0.310040
C	2.833502	-0.608216	0.624997
C	2.254821	0.166460	-1.554873
C	0.048446	1.990501	0.409564
C	-1.062719	2.993311	0.661373
C	4.176347	-0.514971	0.290241
C	2.442165	-1.072426	1.996329
C	-2.406332	2.621444	0.102302
C	3.594119	0.270053	-1.881673
C	4.561556	-0.075263	-0.965995
C	-3.374720	2.019528	0.902051
C	-2.682004	2.824051	-1.248978
C	-4.592327	1.623567	0.363002
C	-3.897508	2.432092	-1.788301
C	-4.855717	1.827953	-0.983619
H	-3.492991	-2.642096	1.585240
H	-4.124778	-1.905140	-1.357538
H	-5.217218	-1.665358	0.076595
H	-4.075239	-4.381677	-0.907032
H	-5.160992	-4.146051	0.531762
H	-1.917721	-3.216376	-1.000699
H	-1.379345	-3.603331	0.642464
H	-1.377961	0.554835	0.152654
H	-0.722042	3.949156	0.260362
H	-1.121659	3.118030	1.747214
H	4.947171	-0.776124	1.000753
H	5.608210	0.002956	-1.228010
H	-3.174068	1.854708	1.954362
H	-1.935811	3.288015	-1.883562
H	-5.335199	1.158252	0.998207
H	-4.097240	2.596504	-2.839454
H	-5.804059	1.520586	-1.405241

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	1.331877
F2	C21	1.335067
F3	C21	1.338900
F4	C21	1.337181
F5	C23	1.330323
O6	C13	1.423879
O6	N8	1.364510
O7	C18	1.212475
N8	C14	1.273427
N9	H37	1.012350
N9	C18	1.365796
N9	C14	1.377654
C10	C13	1.494290
C10	H30	1.085074
C10	C11	1.498650
C10	C12	1.497610
C11	H31	1.083498
C11	C12	1.495921
C11	H32	1.082453
C12	H33	1.083400
C12	H34	1.082221
C13	H36	1.094187
C13	H35	1.095544
C14	C15	1.483014
C15	C16	1.395282
C15	C17	1.379674
C16	C21	1.499729
C16	C20	1.387079
C17	C23	1.382479
C18	C19	1.517802
C19	H38	1.091105
C19	H39	1.094568
C19	C22	1.502046
C20	C24	1.385589
C20	H40	1.080369
C22	C25	1.392723
C22	C26	1.393916
C23	C24	1.376097
C24	H41	1.081783
C25	H42	1.083875
C25	C27	1.389218
C26	C28	1.386345
C26	H43	1.083865
C27	C29	1.387276
C27	H44	1.082526
C28	C29	1.389482
C28	H45	1.082519
C29	H46	1.082401

Solvation input


CPCM Dielectric	-0.02923168Eh
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	-1531.67210758	Eh
Nuclear Repulsion	2924.97471108	Eh
Electronic Energy	-4456.64681865	Eh
One Electron Energy	-7920.11847935	Eh
Two Electron Energy	3463.47166069	Eh
Potential Energy	-3057.47475259	Eh
Kinetic Energy	1525.80264502	Eh
Virial Ratio	2.00384680
Dispersion correction	-0.024045733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.45369	46.02871	-1.42498
y	-1.66692	1.48736	-0.17956
z	-3.34649	3.21684	-0.12965
μ [Debye]			3.66551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67210758	Eh
Final Single Point Energy	-1531.69615331
CPCM Dielectric	-0.02923168	Eh
Nuclear Repulsion	2924.97471108	Eh
Dispersion correction	-0.024045733	Eh

Report data

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