cyflufenamid_CONF257_water

Title:	cyflufenamid_CONF257_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402176
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_CONF257_water
F	1.747874	1.328851	1.782023
F	2.896113	-2.133788	-2.880229
F	1.596092	-2.918968	-1.366465
F	0.994990	-1.199921	-2.510210
F	4.405340	1.641745	1.820813
O	-1.331268	-1.418294	0.927376
O	0.973680	1.908539	-1.527410
N	0.027693	-1.383694	0.797387
N	-0.453571	0.590956	-0.347642
C	-3.223239	-2.444943	1.867142
C	-4.144137	-2.805423	0.741678
C	-4.038420	-3.699494	1.936236
C	-1.747643	-2.563088	1.669098
C	0.414427	-0.361211	0.139859
C	1.883096	-0.194466	0.013276
C	2.679881	-0.876866	-0.906822
C	2.495793	0.652916	0.911666
C	-0.152612	1.654040	-1.148588
C	-1.347657	2.477272	-1.583914
C	4.055915	-0.704484	-0.897549
C	2.044565	-1.785011	-1.915487
C	-2.510240	2.483483	-0.631635
C	3.868133	0.820116	0.922843
C	4.656242	0.142566	0.021593
C	-3.557048	1.574049	-0.768350
C	-2.536792	3.385049	0.430288
C	-4.605531	1.560408	0.142928
C	-3.587402	3.379117	1.335320
C	-4.623878	2.464519	1.195149
H	-3.537600	-1.630830	2.511543
H	-3.699572	-3.144007	-0.186236
H	-5.044170	-2.217290	0.617266
H	-3.523761	-4.645287	1.820011
H	-4.863182	-3.724889	2.635891
H	-1.501253	-3.476625	1.118162
H	-1.223498	-2.592873	2.628481
H	-1.425525	0.461528	-0.095693
H	-1.654144	2.077438	-2.555830
H	-0.987127	3.490328	-1.763024
H	4.686611	-1.224247	-1.603766
H	5.729710	0.274287	0.031768
H	-3.551498	0.870384	-1.592843
H	-1.728528	4.097244	0.547004
H	-5.409735	0.845500	0.025815
H	-3.597193	4.089220	2.151998
H	-5.442943	2.459584	1.902349

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	1.331838
F2	C21	1.333232
F3	C21	1.337315
F4	C21	1.340759
F5	C23	1.330419
O6	N8	1.365602
O6	C13	1.426209
O7	C18	1.215241
N8	C14	1.275687
N9	C18	1.364639
N9	C14	1.377570
N9	H37	1.012386
C10	C13	1.493507
C10	H30	1.084830
C10	C12	1.497729
C10	C11	1.498222
C11	H31	1.083190
C11	H32	1.082330
C11	C12	1.495830
C12	H34	1.081848
C12	H33	1.083008
C13	H35	1.094892
C13	H36	1.093632
C14	C15	1.483515
C15	C17	1.378607
C15	C16	1.395391
C16	C20	1.386821
C16	C21	1.498586
C17	C23	1.382533
C18	C19	1.515042
C19	H39	1.090112
C19	C22	1.502822
C19	H38	1.094725
C20	H40	1.080127
C20	C24	1.386618
C22	C26	1.393272
C22	C25	1.393402
C23	C24	1.375660
C24	H41	1.081567
C25	H42	1.083958
C25	C27	1.389219
C26	H43	1.083575
C26	C28	1.386687
C27	H44	1.082383
C27	C29	1.387416
C28	H45	1.082268
C28	C29	1.389396
C29	H46	1.082138

Solvation input


CPCM Dielectric	-0.03470040Eh
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	-1531.66023904	Eh
Nuclear Repulsion	2914.74673523	Eh
Electronic Energy	-4446.40697426	Eh
One Electron Energy	-7899.77496715	Eh
Two Electron Energy	3453.36799289	Eh
Potential Energy	-3057.45636031	Eh
Kinetic Energy	1525.79612128	Eh
Virial Ratio	2.00384332
Dispersion correction	-0.023409114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.41725	44.02878	-1.38847
y	-0.48856	0.32442	-0.16414
z	10.96665	-10.53758	0.42907
μ [Debye]			3.71737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66023904	Eh
Final Single Point Energy	-1531.68364815
CPCM Dielectric	-0.0347004	Eh
Nuclear Repulsion	2914.74673523	Eh
Dispersion correction	-0.023409114	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License