cyflufenamid_CONF287_water

Title:	cyflufenamid_CONF287_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402164
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_CONF287_water
F	1.635508	1.200435	1.912983
F	1.029829	-1.316398	-2.396880
F	3.015238	-1.960751	-2.890697
F	1.905748	-2.994521	-1.373851
F	4.273382	1.662967	2.001642
O	-1.323682	-1.630866	0.751331
O	0.958380	1.860043	-1.451723
N	0.036760	-1.541144	0.697580
N	-0.461463	0.511240	-0.297663
C	-3.232250	-2.882164	1.413463
C	-4.019337	-1.670934	1.803533
C	-4.121780	-2.219614	0.408481
C	-1.734331	-2.870875	1.304065
C	0.414739	-0.455805	0.144169
C	1.880187	-0.236053	0.083212
C	2.729338	-0.857014	-0.833676
C	2.432356	0.603122	1.028600
C	-0.163952	1.602451	-1.063422
C	-1.355522	2.454795	-1.447580
C	4.096605	-0.629468	-0.777532
C	2.171015	-1.782245	-1.873953
C	-2.532382	2.384678	-0.516936
C	3.794078	0.837951	1.074476
C	4.633781	0.222515	0.175284
C	-2.507884	3.081101	0.690456
C	-3.644028	1.602342	-0.820047
C	-3.572068	2.997620	1.575160
C	-4.710991	1.515908	0.066303
C	-4.676692	2.212474	1.265702
H	-3.588895	-3.826893	1.809377
H	-3.498615	-0.731011	1.939775
H	-4.861564	-1.807683	2.469538
H	-3.674642	-1.647176	-0.395045
H	-5.032463	-2.732958	0.127431
H	-1.397139	-3.693724	0.665209
H	-1.284697	-3.007482	2.292600
H	-1.434787	0.368746	-0.056167
H	-1.646678	2.134662	-2.452984
H	-0.993206	3.479211	-1.541464
H	4.769590	-1.104024	-1.476706
H	5.698973	0.405671	0.214986
H	-1.647347	3.691650	0.937890
H	-3.675496	1.057317	-1.756088
H	-3.540160	3.545370	2.507971
H	-5.567576	0.902916	-0.182705
H	-5.507131	2.146698	1.956573

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	1.331872
F2	C21	1.338944
F3	C21	1.333546
F4	C21	1.337939
F5	C23	1.330421
O6	N8	1.364457
O6	C13	1.418369
O7	C18	1.215220
N8	C14	1.275575
N9	C18	1.365885
N9	C14	1.377723
N9	H37	1.012909
C10	C13	1.501951
C10	H30	1.084646
C10	C11	1.496242
C10	C12	1.496738
C11	H32	1.082409
C11	H31	1.083129
C11	C12	1.502569
C12	H33	1.083177
C12	H34	1.082522
C13	H35	1.094950
C13	H36	1.094547
C14	C15	1.483086
C15	C17	1.379443
C15	C16	1.395469
C16	C20	1.387209
C16	C21	1.499984
C17	C23	1.382583
C18	C19	1.514565
C19	H39	1.090649
C19	C22	1.502003
C19	H38	1.094575
C20	H40	1.080258
C20	C24	1.386467
C22	C25	1.394059
C22	C26	1.392725
C23	C24	1.375649
C24	H41	1.081553
C25	C27	1.386419
C25	H42	1.083752
C26	C28	1.389783
C26	H43	1.083612
C27	H44	1.082213
C27	C29	1.390112
C28	H45	1.082359
C28	C29	1.387422
C29	H46	1.082247

Solvation input


CPCM Dielectric	-0.03363855Eh
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	-1531.65794905	Eh
Nuclear Repulsion	2948.56505525	Eh
Electronic Energy	-4480.22300430	Eh
One Electron Energy	-7967.23108279	Eh
Two Electron Energy	3487.00807849	Eh
Potential Energy	-3057.43889430	Eh
Kinetic Energy	1525.78094525	Eh
Virial Ratio	2.00385180
Dispersion correction	-0.025550449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.78389	44.45907	-1.32482
y	2.53458	-2.64195	-0.10737
z	9.33223	-8.95364	0.37859
μ [Debye]			3.51284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65794905	Eh
Final Single Point Energy	-1531.6834995
CPCM Dielectric	-0.03363855	Eh
Nuclear Repulsion	2948.56505525	Eh
Dispersion correction	-0.025550449	Eh

Report data

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