cyflufenamid_CONF457_water

Title:	cyflufenamid_CONF457_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402117
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_CONF457_water
F	0.992724	1.111874	1.935293
F	1.982063	-3.035230	-1.404598
F	0.525487	-1.659441	-2.192742
F	2.511336	-1.712970	-3.006975
F	3.449356	2.152837	1.748096
O	-1.111878	-2.650161	1.129025
O	-0.302088	1.357204	-1.208124
N	0.121823	-2.124611	0.882751
N	-1.089541	-0.228717	0.209265
C	-2.347191	-4.518275	1.870726
C	-2.619014	-5.445974	3.014300
C	-3.237867	-4.084441	2.994325
C	-0.981029	-3.929596	1.749428
C	0.071780	-0.948858	0.394257
C	1.391398	-0.326654	0.129339
C	2.256053	-0.748272	-0.881362
C	1.816032	0.669768	0.984979
C	-1.211642	0.907008	-0.540628
C	-2.580915	1.543467	-0.488130
C	3.522607	-0.191987	-0.990526
C	1.818578	-1.790487	-1.867892
C	-2.506208	3.024303	-0.721304
C	3.080635	1.216485	0.878018
C	3.943484	0.787031	-0.104551
C	-1.895854	3.843746	0.226625
C	-3.018323	3.600565	-1.877198
C	-1.798382	5.210910	0.020638
C	-2.924990	4.971753	-2.085447
C	-2.313248	5.779647	-1.138547
H	-2.830310	-4.761087	0.930368
H	-1.817529	-5.630719	3.718802
H	-3.251691	-6.302822	2.825886
H	-2.855370	-3.343528	3.685742
H	-4.298844	-4.005252	2.797273
H	-0.333230	-4.566127	1.139980
H	-0.518504	-3.820934	2.735997
H	-1.919975	-0.575796	0.672787
H	-3.066226	1.323966	0.465471
H	-3.189573	1.063439	-1.260661
H	4.203903	-0.506640	-1.767785
H	4.931736	1.218809	-0.184774
H	-1.488861	3.405466	1.131237
H	-3.494221	2.974795	-2.622664
H	-1.319563	5.834403	0.764478
H	-3.328612	5.406429	-2.990721
H	-2.237486	6.846973	-1.300531

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	1.332813
F2	C21	1.338190
F3	C21	1.339696
F4	C21	1.335452
F5	C23	1.330318
O6	C13	1.427927
O6	N8	1.363405
O7	C18	1.214708
N8	C14	1.274177
N9	C18	1.366426
N9	C14	1.378946
N9	H37	1.012392
C10	H30	1.084728
C10	C11	1.497423
C10	C12	1.497995
C10	C13	1.492533
C11	H31	1.082974
C11	C12	1.495711
C11	H32	1.081651
C12	H34	1.082022
C12	H33	1.083196
C13	H36	1.095014
C13	H35	1.093729
C14	C15	1.482805
C15	C17	1.380323
C15	C16	1.395316
C16	C21	1.500279
C16	C20	1.387634
C17	C23	1.381869
C18	C19	1.510875
C19	C22	1.500942
C19	H38	1.092274
C19	H39	1.094393
C20	H40	1.080418
C20	C24	1.385845
C22	C25	1.393768
C22	C26	1.389399
C23	C24	1.376365
C24	H41	1.081439
C25	C27	1.386026
C25	H42	1.084461
C26	C28	1.390049
C26	H43	1.083414
C27	C29	1.390057
C27	H44	1.082270
C28	C29	1.386918
C28	H45	1.082301
C29	H46	1.082203

Solvation input


CPCM Dielectric	-0.04171219Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.66025673	Eh
Nuclear Repulsion	2854.77272529	Eh
Electronic Energy	-4386.43298202	Eh
One Electron Energy	-7780.28384917	Eh
Two Electron Energy	3393.85086715	Eh
Potential Energy	-3057.45596297	Eh
Kinetic Energy	1525.79570625	Eh
Virial Ratio	2.00384360
Dispersion correction	-0.021548011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.00437	32.92790	-1.07647
y	-2.11520	1.63754	-0.47767
z	13.11336	-12.14823	0.96513
μ [Debye]			3.87023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66025673	Eh
Final Single Point Energy	-1531.68180474
CPCM Dielectric	-0.04171219	Eh
Nuclear Repulsion	2854.77272529	Eh
Dispersion correction	-0.021548011	Eh

Report data

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