cyflufenamid_CONF26_water

Title:	cyflufenamid_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402175
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_CONF26_water
F	1.716672	1.226275	-2.144066
F	2.565494	-1.940136	2.773882
F	0.704504	-1.024271	2.215561
F	1.335998	-2.850512	1.270515
F	4.399193	1.253701	-2.242937
O	-1.593927	-1.242272	-0.967256
O	1.084619	2.108896	1.073727
N	-0.229486	-1.271864	-0.897025
N	-0.512266	0.833231	0.082100
C	-1.973358	-3.560034	-0.319786
C	-2.970690	-3.592589	0.797141
C	-3.008114	-4.641851	-0.269536
C	-2.095892	-2.510995	-1.381588
C	0.255266	-0.223241	-0.358611
C	1.736749	-0.181966	-0.279153
C	2.477446	-0.878595	0.676006
C	2.412585	0.536886	-1.242078
C	-0.081719	1.917952	0.790911
C	-1.173394	2.854705	1.262871
C	3.863653	-0.844667	0.641346
C	1.773157	-1.673071	1.734787
C	-2.437441	2.857915	0.451315
C	3.794270	0.560106	-1.282332
C	4.527109	-0.127931	-0.342482
C	-2.523530	3.629119	-0.706182
C	-3.530779	2.079282	0.823746
C	-3.679404	3.625036	-1.472465
C	-4.687523	2.069903	0.054514
C	-4.764518	2.843592	-1.094537
H	-0.960419	-3.856736	-0.072915
H	-3.752332	-2.842557	0.798848
H	-2.621735	-3.874693	1.781851
H	-3.814600	-4.605141	-0.991755
H	-2.680495	-5.642368	-0.020405
H	-3.145185	-2.326555	-1.618387
H	-1.592438	-2.819218	-2.302159
H	-1.506600	0.755605	-0.090949
H	-0.736117	3.852779	1.303241
H	-1.389045	2.567239	2.296886
H	4.453212	-1.375238	1.374634
H	5.607833	-0.103811	-0.375483
H	-1.680160	4.239792	-1.006001
H	-3.477915	1.479185	1.724468
H	-3.734721	4.233193	-2.365913
H	-5.529335	1.461353	0.358008
H	-5.666390	2.840779	-1.692537

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	1.331591
F2	C21	1.333732
F3	C21	1.339442
F4	C21	1.339038
F5	C23	1.330326
O6	C13	1.425938
O6	N8	1.366568
O7	C18	1.215232
N8	C14	1.274553
N9	C18	1.365432
N9	C14	1.378211
N9	H37	1.012261
C10	C11	1.497751
C10	C12	1.497856
C10	C13	1.497638
C10	H30	1.083985
C11	H32	1.082130
C11	H31	1.083289
C11	C12	1.496713
C12	H34	1.081866
C12	H33	1.083221
C13	H36	1.093581
C13	H35	1.091379
C14	C15	1.484186
C15	C16	1.395082
C15	C17	1.378669
C16	C21	1.499411
C16	C20	1.387055
C17	C23	1.382466
C18	C19	1.513937
C19	H39	1.094682
C19	H38	1.090409
C19	C22	1.502148
C20	C24	1.386291
C20	H40	1.080184
C22	C25	1.393544
C22	C26	1.392969
C23	C24	1.376142
C24	H41	1.081497
C25	H42	1.083552
C25	C27	1.386813
C26	H43	1.083610
C26	C28	1.389195
C27	H44	1.082203
C27	C29	1.389589
C28	H45	1.082169
C28	C29	1.387386
C29	H46	1.082121

Solvation input


CPCM Dielectric	-0.03424773Eh
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	-1531.66020108	Eh
Nuclear Repulsion	2928.03319837	Eh
Electronic Energy	-4459.69339945	Eh
One Electron Energy	-7926.44724446	Eh
Two Electron Energy	3466.75384501	Eh
Potential Energy	-3057.45428600	Eh
Kinetic Energy	1525.79408492	Eh
Virial Ratio	2.00384463
Dispersion correction	-0.023352988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.38657	39.07069	-1.31588
y	-2.41262	2.20266	-0.20997
z	-2.76734	2.72863	-0.03871
μ [Debye]			3.38844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66020108	Eh
Final Single Point Energy	-1531.68355407
CPCM Dielectric	-0.03424773	Eh
Nuclear Repulsion	2928.03319837	Eh
Dispersion correction	-0.023352988	Eh

Report data

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