cyflufenamid_CONF157_octanol

Title:	cyflufenamid_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402338
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_CONF157_octanol
F	2.205819	-1.637964	-1.722241
F	1.417918	2.168390	2.737858
F	-0.145556	1.490117	1.436584
F	0.583380	0.207167	2.998057
F	4.803792	-1.058103	-1.375078
O	-1.558358	-1.932185	0.351109
O	0.908535	1.513248	-1.822440
N	-0.245826	-1.643997	0.594402
N	-0.567999	-0.056569	-1.093174
C	-1.375241	-4.348646	0.519687
C	-2.184442	-5.605703	0.609388
C	-1.986597	-4.935401	-0.714161
C	-1.948225	-3.087344	1.085662
C	0.188644	-0.700092	-0.139283
C	1.599584	-0.306717	0.101135
C	1.991484	0.536235	1.141329
C	2.568931	-0.833425	-0.725518
C	-0.213421	1.057194	-1.810310
C	-1.370660	1.682048	-2.558801
C	3.334623	0.831097	1.325276
C	0.963507	1.101694	2.078798
C	-2.375006	2.251997	-1.587809
C	3.906108	-0.533304	-0.544532
C	4.296033	0.300354	0.478818
C	-2.040095	3.354448	-0.803140
C	-3.628574	1.670064	-1.429878
C	-2.941758	3.861433	0.120227
C	-4.533582	2.178014	-0.506782
C	-4.191301	3.273249	0.272395
H	-0.301667	-4.460973	0.628500
H	-3.164858	-5.548048	1.067366
H	-1.658765	-6.531863	0.802390
H	-2.833087	-4.421430	-1.154140
H	-1.328326	-5.404550	-1.434121
H	-1.672531	-2.961333	2.137115
H	-3.038411	-3.098632	1.024582
H	-1.526380	-0.369794	-1.177634
H	-1.845745	0.932474	-3.196070
H	-0.967188	2.460396	-3.205821
H	3.659787	1.480487	2.125389
H	5.343147	0.534954	0.616352
H	-1.067829	3.820798	-0.914659
H	-3.901897	0.813827	-2.035518
H	-2.668360	4.717600	0.723666
H	-5.505933	1.714919	-0.397694
H	-4.894172	3.669378	0.993957

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	1.331387
F2	C21	1.333675
F3	C21	1.339153
F4	C21	1.337801
F5	C23	1.330811
O6	C13	1.423361
O6	N8	1.365644
O7	C18	1.211164
N8	C14	1.272012
N9	C14	1.377149
N9	C18	1.371305
N9	H37	1.011799
C10	C11	1.497680
C10	C12	1.496803
C10	C13	1.496503
C10	H30	1.084905
C11	H31	1.083644
C11	H32	1.082293
C11	C12	1.496740
C12	H34	1.082480
C12	H33	1.083648
C13	H35	1.094276
C13	H36	1.091954
C14	C15	1.484350
C15	C17	1.378554
C15	C16	1.395047
C16	C20	1.387373
C16	C21	1.501775
C17	C23	1.382343
C18	C19	1.513236
C19	H38	1.092556
C19	C22	1.508767
C19	H39	1.089610
C20	H40	1.080565
C20	C24	1.386538
C22	C25	1.394012
C22	C26	1.391050
C23	C24	1.376326
C24	H41	1.081850
C25	C27	1.386592
C25	H42	1.084076
C26	H43	1.083811
C26	C28	1.388942
C27	C29	1.389415
C27	H44	1.082547
C28	C29	1.387016
C28	H45	1.082508
C29	H46	1.082404

Solvation input


CPCM Dielectric	-0.03087802Eh
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	-1531.67106017	Eh
Nuclear Repulsion	2937.96722812	Eh
Electronic Energy	-4469.63828829	Eh
One Electron Energy	-7946.39358467	Eh
Two Electron Energy	3476.75529638	Eh
Potential Energy	-3057.47634732	Eh
Kinetic Energy	1525.80528714	Eh
Virial Ratio	2.00384438
Dispersion correction	-0.023369499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.89841	32.74264	-1.15577
y	-12.96693	12.66402	-0.30291
z	-7.16257	7.11163	-0.05093
μ [Debye]			3.03972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67106017	Eh
Final Single Point Energy	-1531.69442967
CPCM Dielectric	-0.03087802	Eh
Nuclear Repulsion	2937.96722812	Eh
Dispersion correction	-0.023369499	Eh

Report data

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