cyflufenamid_CONF355_octanol

Title:	cyflufenamid_CONF355_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402288
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_CONF355_octanol
F	1.807559	1.132356	2.070344
F	1.113520	-3.114998	-1.110344
F	-0.321794	-1.582248	-1.581573
F	1.302850	-1.985586	-2.925787
F	4.218017	1.772083	1.088280
O	-1.048617	-2.061528	2.192981
O	-0.276096	1.609989	-0.725081
N	0.136265	-1.774655	1.580800
N	-0.975544	0.171167	0.889004
C	-0.858278	-4.467106	1.867337
C	-1.517210	-5.766821	2.214340
C	-2.079241	-4.909775	1.122991
C	-0.964568	-3.330093	2.835647
C	0.110137	-0.675832	0.941159
C	1.389241	-0.313715	0.278797
C	1.830796	-0.882803	-0.915916
C	2.212933	0.583369	0.925993
C	-1.121718	1.258047	0.065930
C	-2.445863	1.970126	0.246173
C	3.073329	-0.541506	-1.430738
C	0.980403	-1.888989	-1.633623
C	-2.546785	3.204503	-0.598165
C	3.453546	0.916331	0.414813
C	3.889285	0.361226	-0.766961
C	-2.034115	4.415620	-0.141891
C	-3.126254	3.155675	-1.862081
C	-2.100732	5.555257	-0.930805
C	-3.195230	4.293892	-2.654301
C	-2.681543	5.497131	-2.190980
H	0.083470	-4.537076	1.334350
H	-2.063921	-5.828008	3.148122
H	-1.005510	-6.680614	1.940498
H	-3.009179	-4.387315	1.314715
H	-1.957734	-5.238033	0.098698
H	-0.124059	-3.329396	3.536518
H	-1.884928	-3.403531	3.418029
H	-1.759497	-0.065622	1.483693
H	-2.573167	2.210235	1.306035
H	-3.245401	1.264935	-0.001288
H	3.429861	-0.971184	-2.355972
H	4.859316	0.628042	-1.164790
H	-1.580368	4.469936	0.840965
H	-3.529600	2.220051	-2.231596
H	-1.699549	6.490276	-0.560786
H	-3.650918	4.240394	-3.634958
H	-2.735629	6.385724	-2.807069

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	1.332387
F2	C21	1.339641
F3	C21	1.338849
F4	C21	1.335287
F5	C23	1.330521
O6	C13	1.424549
O6	N8	1.364187
O7	C18	1.210222
N8	C14	1.271706
N9	C14	1.377981
N9	C18	1.371177
N9	H37	1.012080
C10	C13	1.497238
C10	H30	1.084371
C10	C11	1.497952
C10	C12	1.496916
C11	H32	1.082517
C11	H31	1.083783
C11	C12	1.497147
C12	H33	1.083747
C12	H34	1.082448
C13	H35	1.094384
C13	H36	1.091616
C14	C15	1.485247
C15	C17	1.379163
C15	C16	1.395052
C16	C21	1.500227
C16	C20	1.387593
C17	C23	1.382494
C18	C19	1.514234
C19	H38	1.094151
C19	H39	1.094437
C19	C22	1.498926
C20	C24	1.386113
C20	H40	1.080646
C22	C26	1.391277
C22	C25	1.392056
C23	C24	1.376445
C24	H41	1.081859
C25	H42	1.083902
C25	C27	1.387658
C26	C28	1.388491
C26	H43	1.083800
C27	H44	1.082646
C27	C29	1.388798
C28	C29	1.387921
C28	H45	1.082683
C29	H46	1.082630

Solvation input


CPCM Dielectric	-0.03469517Eh
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	-1531.67236204	Eh
Nuclear Repulsion	2876.35828529	Eh
Electronic Energy	-4408.03064733	Eh
One Electron Energy	-7823.44943544	Eh
Two Electron Energy	3415.41878811	Eh
Potential Energy	-3057.45825961	Eh
Kinetic Energy	1525.78589757	Eh
Virial Ratio	2.00385799
Dispersion correction	-0.021998387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.76725	27.85673	-0.91052
y	-2.45641	2.13202	-0.32439
z	7.89028	-7.18682	0.70346
μ [Debye]			3.03861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67236204	Eh
Final Single Point Energy	-1531.69436043
CPCM Dielectric	-0.03469517	Eh
Nuclear Repulsion	2876.35828529	Eh
Dispersion correction	-0.021998387	Eh

Report data

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