cyflufenamid_CONF366_octanol

Title:	cyflufenamid_CONF366_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402282
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_CONF366_octanol
F	1.246294	1.409943	1.742743
F	-0.051697	-2.040911	-1.684654
F	1.739973	-2.282151	-2.836911
F	1.556309	-3.264868	-0.937616
F	3.654576	2.260142	0.934371
O	-1.226125	-2.162869	1.923507
O	-0.548343	1.248261	-1.231831
N	-0.014361	-1.831179	1.394079
N	-1.175010	0.037137	0.581166
C	-0.992731	-4.568015	1.648621
C	-1.575862	-5.891506	2.036501
C	-2.200418	-5.091752	0.935644
C	-1.140179	-3.416902	2.594756
C	-0.053217	-0.756020	0.716173
C	1.240968	-0.305669	0.145525
C	1.891117	-0.940000	-0.913676
C	1.856322	0.779683	0.738387
C	-1.347526	1.025896	-0.348328
C	-2.631822	1.810613	-0.192816
C	3.132658	-0.488909	-1.338389
C	1.278947	-2.129622	-1.592223
C	-2.416295	3.271903	-0.470868
C	3.095218	1.223495	0.315414
C	3.741199	0.592959	-0.723574
C	-2.983632	3.887371	-1.580067
C	-1.631703	4.033898	0.393208
C	-2.778934	5.240753	-1.820389
C	-1.421406	5.382597	0.153333
C	-1.997507	5.991655	-0.955155
H	-0.056821	-4.599371	1.101914
H	-2.104449	-5.959256	2.980096
H	-1.021906	-6.783660	1.775048
H	-3.153614	-4.615447	1.132301
H	-2.079330	-5.438062	-0.082712
H	-0.318562	-3.389414	3.316967
H	-2.074478	-3.495142	3.154301
H	-1.931807	-0.131943	1.230803
H	-3.055954	1.670028	0.803743
H	-3.354222	1.391967	-0.899812
H	3.649321	-0.971401	-2.155644
H	4.709530	0.945012	-1.053055
H	-3.593308	3.306984	-2.262376
H	-1.178338	3.567171	1.260792
H	-3.230094	5.706587	-2.687273
H	-0.808253	5.960552	0.833087
H	-1.836311	7.045709	-1.141889

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	1.333451
F2	C21	1.336797
F3	C21	1.336061
F4	C21	1.339486
F5	C23	1.330649
O6	C13	1.424977
O6	N8	1.363336
O7	C18	1.211906
N8	C14	1.271626
N9	C18	1.367979
N9	H37	1.011612
N9	C14	1.380487
C10	C13	1.497322
C10	H30	1.084343
C10	C11	1.497371
C10	C12	1.497045
C11	H31	1.083682
C11	C12	1.497185
C11	H32	1.082203
C12	H33	1.083570
C12	H34	1.082424
C13	H35	1.094257
C13	H36	1.091846
C14	C15	1.484375
C15	C17	1.381353
C15	C16	1.395341
C16	C21	1.500126
C16	C20	1.387548
C17	C23	1.382295
C18	C19	1.513070
C19	H38	1.092146
C19	C22	1.503041
C19	H39	1.094061
C20	C24	1.385192
C20	H40	1.080576
C22	C26	1.393861
C22	C25	1.389602
C23	C24	1.376359
C24	H41	1.081741
C25	C27	1.389712
C25	H42	1.083559
C26	C28	1.385913
C26	H43	1.084470
C27	C29	1.386763
C27	H44	1.082605
C28	C29	1.389816
C28	H45	1.082614
C29	H46	1.082536

Solvation input


CPCM Dielectric	-0.03449743Eh
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	-1531.67168715	Eh
Nuclear Repulsion	2887.11337775	Eh
Electronic Energy	-4418.78506490	Eh
One Electron Energy	-7844.87140963	Eh
Two Electron Energy	3426.08634472	Eh
Potential Energy	-3057.46164187	Eh
Kinetic Energy	1525.78995472	Eh
Virial Ratio	2.00385488
Dispersion correction	-0.022458167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.82505	26.98055	-0.84450
y	-1.71239	1.54332	-0.16907
z	9.72475	-8.81225	0.91250
μ [Debye]			3.18936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67168715	Eh
Final Single Point Energy	-1531.69414532
CPCM Dielectric	-0.03449743	Eh
Nuclear Repulsion	2887.11337775	Eh
Dispersion correction	-0.022458167	Eh

Report data

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