cyflufenamid_CONF49_octanol

Title:	cyflufenamid_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402247
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_CONF49_octanol
F	2.158719	1.280341	2.030873
F	2.180337	-2.010502	-2.882524
F	1.199279	-2.887387	-1.189190
F	0.428192	-1.079119	-2.063488
F	4.815064	1.304815	1.662950
O	-1.388047	-0.978327	1.443168
O	1.105958	2.076259	-1.184456
N	-0.057535	-1.114960	1.164525
N	-0.377648	0.942541	0.108451
C	-2.096064	-3.229372	0.871345
C	-3.233159	-4.196533	0.986974
C	-3.266438	-3.123101	-0.056259
C	-1.921102	-2.199112	1.944266
C	0.397955	-0.126906	0.504415
C	1.853648	-0.160896	0.212017
C	2.423417	-0.906341	-0.820892
C	2.686159	0.566190	1.038017
C	-0.018044	1.942699	-0.748919
C	-1.125751	2.901702	-1.145330
C	3.799557	-0.906440	-0.998568
C	1.557949	-1.720015	-1.738282
C	-2.477647	2.683094	-0.528949
C	4.055649	0.574365	0.850071
C	4.620234	-0.162188	-0.165967
C	-2.875192	3.416366	0.586366
C	-3.350356	1.727735	-1.049084
C	-4.117994	3.205065	1.167020
C	-4.590319	1.509493	-0.465524
C	-4.977946	2.249558	0.643684
H	-1.175284	-3.616289	0.447771
H	-3.897639	-4.100893	1.837637
H	-3.062976	-5.217811	0.671304
H	-3.953882	-2.297142	0.085293
H	-3.122410	-3.408763	-1.090457
H	-1.286502	-2.569826	2.754667
H	-2.886234	-1.923393	2.374306
H	-1.342950	0.910667	0.410442
H	-1.190762	2.842092	-2.235326
H	-0.760750	3.906591	-0.920507
H	4.257834	-1.479097	-1.791858
H	5.692636	-0.154102	-0.307919
H	-2.208648	4.163712	1.000517
H	-3.055752	1.148816	-1.917069
H	-4.415613	3.789053	2.028550
H	-5.256213	0.763875	-0.881172
H	-5.947381	2.084110	1.096100

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	1.331904
F2	C21	1.334556
F3	C21	1.338993
F4	C21	1.338976
F5	C23	1.330804
O6	C13	1.423223
O6	N8	1.366226
O7	C18	1.212811
N8	C14	1.272583
N9	C14	1.379154
N9	C18	1.365545
N9	H37	1.011940
C10	C11	1.497249
C10	C12	1.497170
C10	C13	1.497734
C10	H30	1.084876
C11	H31	1.083655
C11	C12	1.497230
C11	H32	1.082413
C12	H34	1.082549
C12	H33	1.083893
C13	H35	1.094027
C13	H36	1.091987
C14	C15	1.485158
C15	C16	1.395430
C15	C17	1.379857
C16	C20	1.387563
C16	C21	1.500901
C17	C23	1.382351
C18	C19	1.517842
C19	H38	1.093559
C19	H39	1.092508
C19	C22	1.501778
C20	C24	1.385874
C20	H40	1.080399
C22	C25	1.392716
C22	C26	1.394587
C23	C24	1.376081
C24	H41	1.081786
C25	H42	1.083664
C25	C27	1.387935
C26	H43	1.084129
C26	C28	1.387689
C27	H44	1.082522
C27	C29	1.387945
C28	H45	1.082647
C28	C29	1.388630
C29	H46	1.082524

Solvation input


CPCM Dielectric	-0.02867641Eh
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	-1531.67205386	Eh
Nuclear Repulsion	2940.30715935	Eh
Electronic Energy	-4471.97921321	Eh
One Electron Energy	-7950.77295234	Eh
Two Electron Energy	3478.79373913	Eh
Potential Energy	-3057.45309011	Eh
Kinetic Energy	1525.78103625	Eh
Virial Ratio	2.00386098
Dispersion correction	-0.023910268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.76008	40.45318	-1.30690
y	-1.51908	1.41812	-0.10097
z	5.82896	-5.70084	0.12811
μ [Debye]			3.34765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67205386	Eh
Final Single Point Energy	-1531.69596413
CPCM Dielectric	-0.02867641	Eh
Nuclear Repulsion	2940.30715935	Eh
Dispersion correction	-0.023910268	Eh

Report data

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