cyflufenamid_CONF464_octanol

Title:	cyflufenamid_CONF464_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402250
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_CONF464_octanol
F	1.901641	0.353079	2.363716
F	0.290983	-0.277191	-2.664338
F	2.000794	-1.408511	-3.302161
F	0.661346	-2.231607	-1.844422
F	4.273111	1.399208	1.756151
O	-0.839458	-2.513293	1.699235
O	-0.181207	1.727352	-0.091683
N	0.378883	-2.050802	1.297596
N	-0.900743	-0.401830	0.230011
C	-2.061200	-4.215342	2.776105
C	-2.146103	-5.145095	3.946943
C	-2.558020	-3.714812	4.097912
C	-0.708386	-3.801001	2.296456
C	0.291595	-0.987624	0.604989
C	1.581321	-0.398420	0.163891
C	2.071667	-0.470950	-1.144256
C	2.351547	0.237062	1.116810
C	-1.080168	0.917220	-0.096067
C	-2.514305	1.255594	-0.440289
C	3.301273	0.088377	-1.458221
C	1.258969	-1.101808	-2.236381
C	-2.660305	2.638346	-0.999579
C	3.578769	0.790692	0.798146
C	4.062359	0.719706	-0.486781
C	-3.128721	3.682241	-0.209450
C	-2.311531	2.901058	-2.322189
C	-3.255914	4.963543	-0.730946
C	-2.435704	4.179162	-2.845934
C	-2.910382	5.215201	-2.050787
H	-2.803466	-4.356341	1.997010
H	-1.221728	-5.461854	4.414869
H	-2.917463	-5.904011	3.931562
H	-1.910475	-3.056975	4.665449
H	-3.612928	-3.491318	4.192618
H	-0.317927	-4.511639	1.560594
H	0.000444	-3.755129	3.130230
H	-1.728915	-0.978565	0.311799
H	-3.109620	1.144267	0.471603
H	-2.895465	0.508053	-1.141962
H	3.692431	0.040940	-2.464075
H	5.022623	1.153429	-0.731829
H	-3.400850	3.493219	0.822481
H	-1.940969	2.097757	-2.948906
H	-3.625506	5.765274	-0.104157
H	-2.162732	4.367498	-3.876566
H	-3.010911	6.212736	-2.459290

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	1.330658
F2	C21	1.341692
F3	C21	1.334263
F4	C21	1.336874
F5	C23	1.330480
O6	C13	1.425498
O6	N8	1.363659
O7	C18	1.210150
N8	C14	1.271877
N9	C18	1.370552
N9	C14	1.380374
N9	H37	1.012512
C10	H30	1.085278
C10	C11	1.497502
C10	C12	1.498177
C10	C13	1.493937
C11	H32	1.082214
C11	H31	1.083402
C11	C12	1.496054
C12	H34	1.082474
C12	H33	1.083588
C13	H35	1.094969
C13	H36	1.095319
C14	C15	1.484965
C15	C17	1.380268
C15	C16	1.398910
C16	C21	1.500399
C16	C20	1.386850
C17	C23	1.383520
C18	C19	1.513187
C19	C22	1.498708
C19	H38	1.094687
C19	H39	1.093822
C20	H40	1.080276
C20	C24	1.386190
C22	C25	1.390480
C22	C26	1.392824
C23	C24	1.374749
C24	H41	1.081791
C25	C27	1.389198
C25	H42	1.083820
C26	H43	1.084151
C26	C28	1.386823
C27	C29	1.387337
C27	H44	1.082698
C28	C29	1.389588
C28	H45	1.082676
C29	H46	1.082616

Solvation input


CPCM Dielectric	-0.03482709Eh
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	-1531.67145430	Eh
Nuclear Repulsion	2853.03766160	Eh
Electronic Energy	-4384.70911590	Eh
One Electron Energy	-7776.40958260	Eh
Two Electron Energy	3391.70046670	Eh
Potential Energy	-3057.45124362	Eh
Kinetic Energy	1525.77978932	Eh
Virial Ratio	2.00386141
Dispersion correction	-0.021614013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.15190	32.07289	-1.07901
y	-4.28814	3.29451	-0.99363
z	14.54443	-14.84773	-0.30330
μ [Debye]			3.80723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.6714543	Eh
Final Single Point Energy	-1531.69306831
CPCM Dielectric	-0.03482709	Eh
Nuclear Repulsion	2853.0376616	Eh
Dispersion correction	-0.021614013	Eh

Report data

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