cyflufenamid_CONF187_water

Title:	cyflufenamid_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402198
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_CONF187_water
F	0.952405	0.740361	1.775049
F	1.316573	-1.186619	-2.826712
F	3.398735	-1.653350	-3.029422
F	2.111738	-2.981822	-1.943384
F	3.500711	1.158274	2.502391
O	-1.580345	-1.968904	-0.593114
O	0.960759	1.945972	-1.332230
N	-0.251387	-1.850091	-0.226991
N	-0.604657	0.385463	-0.808707
C	-2.738245	-1.540181	1.490488
C	-3.032798	-2.002660	2.884106
C	-1.800346	-1.201050	2.608809
C	-2.349855	-2.550812	0.455025
C	0.188282	-0.669058	-0.429545
C	1.623622	-0.449215	-0.126520
C	2.665808	-0.938869	-0.913363
C	1.936482	0.250250	1.021643
C	-0.199978	1.651791	-1.130111
C	-1.328605	2.651359	-1.257929
C	3.983087	-0.730495	-0.530414
C	2.372777	-1.691190	-2.177448
C	-2.477389	2.419085	-0.314960
C	3.249593	0.467131	1.394002
C	4.279105	-0.026991	0.625950
C	-2.291241	2.556648	1.060263
C	-3.728779	2.038694	-0.788622
C	-3.336673	2.323674	1.940151
C	-4.778215	1.803945	0.091718
C	-4.584613	1.945784	1.457619
H	-3.354923	-0.727622	1.117353
H	-2.913092	-3.056883	3.102638
H	-3.850878	-1.529803	3.411125
H	-0.846914	-1.712442	2.647765
H	-1.772023	-0.173484	2.947920
H	-3.234523	-2.952816	-0.041776
H	-1.805147	-3.388198	0.903068
H	-1.601111	0.208808	-0.759847
H	-1.675820	2.613633	-2.294798
H	-0.894198	3.640813	-1.110632
H	4.801960	-1.106061	-1.126697
H	5.304871	0.141497	0.924362
H	-1.320520	2.848264	1.444559
H	-3.884007	1.924717	-1.854698
H	-3.178345	2.434914	3.004934
H	-5.746053	1.510025	-0.292656
H	-5.400060	1.762883	2.144934

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	1.332755
F2	C21	1.338545
F3	C21	1.334122
F4	C21	1.337407
F5	C23	1.330137
O6	C13	1.424555
O6	N8	1.383579
O7	C18	1.214374
N8	C14	1.276392
N9	C18	1.367718
N9	C14	1.372782
N9	H37	1.013171
C10	C12	1.498435
C10	C11	1.497605
C10	C13	1.498134
C10	H30	1.086174
C11	H31	1.083269
C11	H32	1.081942
C11	C12	1.495762
C12	H34	1.082446
C12	H33	1.082623
C13	H36	1.094835
C13	H35	1.091355
C14	C15	1.483360
C15	C16	1.394645
C15	C17	1.380366
C16	C20	1.387550
C16	C21	1.499922
C17	C23	1.382009
C18	C19	1.513034
C19	H39	1.090608
C19	H38	1.094111
C19	C22	1.504276
C20	C24	1.385540
C20	H40	1.080350
C22	C26	1.391054
C22	C25	1.394566
C23	C24	1.376211
C24	H41	1.081496
C25	C27	1.386149
C25	H42	1.083985
C26	C28	1.389756
C26	H43	1.083330
C27	H44	1.082222
C27	C29	1.390321
C28	C29	1.386826
C28	H45	1.082055
C29	H46	1.082039

Solvation input


CPCM Dielectric	-0.03623172Eh
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	-1531.65676779	Eh
Nuclear Repulsion	3006.38427161	Eh
Electronic Energy	-4538.04103940	Eh
One Electron Energy	-8082.67873792	Eh
Two Electron Energy	3544.63769851	Eh
Potential Energy	-3057.45374907	Eh
Kinetic Energy	1525.79698128	Eh
Virial Ratio	2.00384048
Dispersion correction	-0.027986288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.23993	38.84084	-1.39909
y	6.38755	-5.88519	0.50236
z	16.78330	-15.85812	0.92519
μ [Debye]			4.45054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65676779	Eh
Final Single Point Energy	-1531.68475408
CPCM Dielectric	-0.03623172	Eh
Nuclear Repulsion	3006.38427161	Eh
Dispersion correction	-0.027986288	Eh

Report data

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