cyflufenamid_CONF134_octanol

Title:	cyflufenamid_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402348
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_CONF134_octanol
F	1.250171	0.974743	1.845878
F	1.140870	-1.082428	-2.748619
F	3.123040	-1.876590	-2.991214
F	1.703311	-2.906635	-1.755962
F	3.868608	1.348700	2.263602
O	-1.615265	-1.701336	-0.004387
O	0.996491	1.937336	-1.484343
N	-0.261880	-1.625765	0.163081
N	-0.583136	0.551204	-0.621250
C	-2.215663	-2.761526	2.102367
C	-3.345206	-1.993861	2.716769
C	-3.319777	-3.487386	2.808086
C	-2.132140	-2.876038	0.610868
C	0.204197	-0.496469	-0.194414
C	1.671043	-0.323478	-0.055411
C	2.606690	-0.894308	-0.919580
C	2.128780	0.422152	1.010597
C	-0.164001	1.706340	-1.221764
C	-1.284439	2.663528	-1.578762
C	3.962913	-0.711728	-0.694979
C	2.144232	-1.692348	-2.102655
C	-2.411126	2.697784	-0.583807
C	3.481233	0.612138	1.225602
C	4.405668	0.045229	0.378732
C	-3.612526	2.040887	-0.833447
C	-2.244334	3.356345	0.633334
C	-4.625113	2.032274	0.118137
C	-3.255317	3.353595	1.581484
C	-4.448118	2.687201	1.327597
H	-1.261076	-2.717754	2.616729
H	-4.070121	-1.534981	2.054557
H	-3.142402	-1.423629	3.614411
H	-4.025608	-4.046451	2.205003
H	-3.097834	-3.942845	3.764524
H	-3.127975	-2.998606	0.179942
H	-1.529196	-3.738690	0.312255
H	-1.578159	0.429119	-0.481517
H	-1.655075	2.364899	-2.564341
H	-0.835741	3.650195	-1.697466
H	4.699818	-1.147617	-1.353848
H	5.463128	0.194633	0.551587
H	-3.757010	1.528470	-1.777640
H	-1.314076	3.873090	0.840217
H	-5.553036	1.514867	-0.089369
H	-3.111975	3.870017	2.522053
H	-5.236248	2.681968	2.069653

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	1.332293
F2	C21	1.340152
F3	C21	1.334746
F4	C21	1.337573
F5	C23	1.330424
O6	C13	1.423244
O6	N8	1.365799
O7	C18	1.212043
N8	C14	1.272926
N9	C18	1.367710
N9	C14	1.378296
N9	H37	1.012176
C10	C12	1.497992
C10	C11	1.497554
C10	C13	1.498218
C10	H30	1.085228
C11	C12	1.496530
C11	H32	1.082615
C11	H31	1.083788
C12	H34	1.082347
C12	H33	1.083725
C13	H36	1.094020
C13	H35	1.091974
C14	C15	1.483538
C15	C16	1.395733
C15	C17	1.379080
C16	C20	1.386767
C16	C21	1.500134
C17	C23	1.382552
C18	C19	1.516258
C19	H39	1.090382
C19	C22	1.503507
C19	H38	1.094494
C20	C24	1.386316
C20	H40	1.080341
C22	C25	1.391832
C22	C26	1.393899
C23	C24	1.375920
C24	H41	1.081860
C25	C27	1.389575
C25	H42	1.083950
C26	H43	1.084069
C26	C28	1.386031
C27	C29	1.386741
C27	H44	1.082502
C28	H45	1.082547
C28	C29	1.389717
C29	H46	1.082508

Solvation input


CPCM Dielectric	-0.02963026Eh
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	-1531.67189633	Eh
Nuclear Repulsion	2927.67050864	Eh
Electronic Energy	-4459.34240496	Eh
One Electron Energy	-7925.61319429	Eh
Two Electron Energy	3466.27078933	Eh
Potential Energy	-3057.46349079	Eh
Kinetic Energy	1525.79159446	Eh
Virial Ratio	2.00385394
Dispersion correction	-0.023345357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.53221	40.25382	-1.27839
y	2.01887	-2.02212	-0.00326
z	15.24704	-14.71032	0.53672
μ [Debye]			3.52418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67189633	Eh
Final Single Point Energy	-1531.69524168
CPCM Dielectric	-0.02963026	Eh
Nuclear Repulsion	2927.67050864	Eh
Dispersion correction	-0.023345357	Eh

Report data

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