cyflufenamid_CONF32_water

Title:	cyflufenamid_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402155
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_CONF32_water
F	2.565451	1.151489	2.051637
F	1.489881	-1.721727	-2.975812
F	0.902181	-2.825466	-1.232487
F	-0.040486	-0.942931	-1.688151
F	5.130925	0.923909	1.302917
O	-1.180433	-0.698626	2.049603
O	1.138881	2.256579	-0.842907
N	0.038847	-0.996275	1.490037
N	-0.232807	1.136284	0.586565
C	-2.763164	-2.243210	1.057623
C	-2.190734	-3.184186	0.042832
C	-3.282872	-3.644161	0.956247
C	-1.971986	-1.860960	2.270687
C	0.480081	-0.021390	0.794677
C	1.854698	-0.166304	0.254929
C	2.185062	-0.889987	-0.889944
C	2.870634	0.437498	0.968844
C	0.071190	2.155952	-0.273352
C	-1.035068	3.177620	-0.428169
C	3.513844	-1.005614	-1.277678
C	1.131547	-1.589759	-1.696687
C	-2.416646	2.583558	-0.413735
C	4.190651	0.323609	0.578743
C	4.521259	-0.401801	-0.543921
C	-2.798797	1.691647	-1.415875
C	-3.312677	2.868658	0.610929
C	-4.051792	1.100103	-1.393171
C	-4.570976	2.278490	0.634097
C	-4.942574	1.393198	-0.366290
H	-3.417762	-1.462647	0.681236
H	-1.196943	-3.572645	0.219766
H	-2.429017	-3.013919	-0.998780
H	-3.022488	-4.338522	1.745659
H	-4.274137	-3.787027	0.547589
H	-1.341657	-2.688190	2.611101
H	-2.638165	-1.586879	3.090695
H	-1.160256	1.139984	0.992887
H	-0.847000	3.716770	-1.357045
H	-0.924195	3.900741	0.385502
H	3.789322	-1.569973	-2.157061
H	5.556147	-0.492288	-0.845031
H	-2.106840	1.456948	-2.216723
H	-3.023637	3.553442	1.399013
H	-4.335251	0.409469	-2.176596
H	-5.257923	2.509502	1.437666
H	-5.920503	0.930480	-0.347422

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	1.332427
F2	C21	1.334908
F3	C21	1.339799
F4	C21	1.338701
F5	C23	1.330001
O6	C13	1.423536
O6	N8	1.374173
O7	C18	1.214283
N8	C14	1.276172
N9	H37	1.012558
N9	C14	1.375401
N9	C18	1.368062
C10	C12	1.497677
C10	C13	1.497866
C10	H30	1.086022
C10	C11	1.497636
C11	C12	1.496218
C11	H32	1.082001
C11	H31	1.081585
C12	H33	1.083101
C12	H34	1.081674
C13	H36	1.091480
C13	H35	1.094306
C14	C15	1.483880
C15	C16	1.394128
C15	C17	1.380716
C16	C20	1.389017
C16	C21	1.500136
C17	C23	1.381157
C18	C19	1.513797
C19	H38	1.090350
C19	H39	1.094193
C19	C22	1.503953
C20	H40	1.080603
C20	C24	1.384873
C22	C25	1.394930
C22	C26	1.390716
C23	C24	1.376915
C24	H41	1.081595
C25	H42	1.084087
C25	C27	1.385798
C26	C28	1.390018
C26	H43	1.083305
C27	C29	1.390641
C27	H44	1.082164
C28	C29	1.386579
C28	H45	1.082121
C29	H46	1.082039

Solvation input


CPCM Dielectric	-0.03413453Eh
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	-1531.65796431	Eh
Nuclear Repulsion	2991.16225737	Eh
Electronic Energy	-4522.82022168	Eh
One Electron Energy	-8052.53670830	Eh
Two Electron Energy	3529.71648662	Eh
Potential Energy	-3057.44543762	Eh
Kinetic Energy	1525.78747331	Eh
Virial Ratio	2.00384752
Dispersion correction	-0.026119648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.96894	38.54139	-1.42754
y	-1.21577	1.18496	-0.03081
z	5.29928	-5.27116	0.02812
μ [Debye]			3.63008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65796431	Eh
Final Single Point Energy	-1531.68408396
CPCM Dielectric	-0.03413453	Eh
Nuclear Repulsion	2991.16225737	Eh
Dispersion correction	-0.026119648	Eh

Report data

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