cyflufenamid_CONF467_octanol

Title:	cyflufenamid_CONF467_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402248
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_CONF467_octanol
F	2.067483	0.981299	2.014193
F	-0.097104	-1.422709	-1.819068
F	1.508462	-1.695206	-3.215728
F	1.334938	-3.002457	-1.522013
F	4.469451	1.698614	1.063192
O	-0.796965	-2.249877	1.877874
O	-0.029990	1.691643	-0.623518
N	0.379076	-1.928914	1.267187
N	-0.686126	0.122138	0.879744
C	-1.990880	-3.818447	3.167610
C	-3.255338	-4.130610	2.427011
C	-2.556221	-5.205226	3.196838
C	-0.734030	-3.575869	2.398200
C	0.373255	-0.754828	0.777627
C	1.640447	-0.335434	0.127800
C	2.066845	-0.801803	-1.115606
C	2.467312	0.516276	0.831090
C	-0.831317	1.299541	0.194946
C	-2.063650	2.084076	0.593194
C	3.302885	-0.416840	-1.615429
C	1.202020	-1.730247	-1.916643
C	-2.521024	3.019361	-0.486175
C	3.700843	0.892753	0.334448
C	4.125890	0.430157	-0.890582
C	-3.548593	2.647232	-1.347277
C	-1.914336	4.260179	-0.661136
C	-3.964323	3.497111	-2.363208
C	-2.325588	5.110710	-1.677147
C	-3.350611	4.730104	-2.533332
H	-2.090221	-3.238850	4.079650
H	-3.211855	-4.168980	1.345084
H	-4.183283	-3.737193	2.821669
H	-2.039030	-5.977774	2.640709
H	-3.000687	-5.546930	4.122541
H	-0.635243	-4.292737	1.575838
H	0.145647	-3.677624	3.041031
H	-1.443409	-0.162207	1.487343
H	-1.797288	2.641149	1.498285
H	-2.867937	1.404161	0.880297
H	3.647112	-0.768275	-2.577608
H	5.090632	0.729235	-1.278083
H	-4.033122	1.686190	-1.219691
H	-1.118172	4.568849	0.005927
H	-4.768030	3.194479	-3.022437
H	-1.843207	6.071935	-1.801746
H	-3.672375	5.393640	-3.325817

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	1.332607
F2	C21	1.338590
F3	C21	1.335199
F4	C21	1.338626
F5	C23	1.330879
O6	C13	1.425817
O6	N8	1.363462
O7	C18	1.210683
N8	C14	1.272077
N9	C18	1.369783
N9	C14	1.379052
N9	H37	1.011685
C10	C12	1.497872
C10	H30	1.085181
C10	C11	1.498261
C10	C13	1.493488
C11	H31	1.083480
C11	C12	1.495392
C11	H32	1.082411
C12	H33	1.083327
C12	H34	1.082237
C13	H35	1.095417
C13	H36	1.094266
C14	C15	1.484568
C15	C17	1.379758
C15	C16	1.394767
C16	C21	1.500530
C16	C20	1.387737
C17	C23	1.382023
C18	C19	1.514180
C19	C22	1.499662
C19	H38	1.095659
C19	H39	1.091600
C20	C24	1.385693
C20	H40	1.080642
C22	C26	1.392232
C22	C25	1.391357
C23	C24	1.376720
C24	H41	1.081819
C25	C27	1.388251
C25	H42	1.083812
C26	C28	1.387375
C26	H43	1.083572
C27	H44	1.082642
C27	C29	1.387752
C28	H45	1.082668
C28	C29	1.388735
C29	H46	1.082518

Solvation input


CPCM Dielectric	-0.03403020Eh
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	-1531.67267368	Eh
Nuclear Repulsion	2848.91817591	Eh
Electronic Energy	-4380.59084960	Eh
One Electron Energy	-7768.35843930	Eh
Two Electron Energy	3387.76758970	Eh
Potential Energy	-3057.46427655	Eh
Kinetic Energy	1525.79160287	Eh
Virial Ratio	2.00385444
Dispersion correction	-0.021236668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.95140	34.06578	-0.88561
y	-1.99463	1.69599	-0.29864
z	13.23098	-12.24820	0.98278
μ [Debye]			3.44726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67267368	Eh
Final Single Point Energy	-1531.69391035
CPCM Dielectric	-0.0340302	Eh
Nuclear Repulsion	2848.91817591	Eh
Dispersion correction	-0.021236668	Eh

Report data

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