cyflufenamid_CONF4_octanol

Title:	cyflufenamid_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402270
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_CONF4_octanol
F	2.542371	1.264725	2.012523
F	0.121659	-0.917977	-1.777201
F	1.686845	-1.850036	-2.912278
F	0.923709	-2.814369	-1.153217
F	5.122470	1.063641	1.346072
O	-1.196609	-0.793606	1.891766
O	1.165418	2.235723	-0.889372
N	0.072901	-1.018833	1.428776
N	-0.233308	1.097183	0.494985
C	-2.213248	-2.825127	1.033777
C	-3.477794	-3.626469	1.077773
C	-3.397041	-2.401949	0.220200
C	-1.832401	-2.018067	2.237225
C	0.509374	-0.033350	0.750337
C	1.906252	-0.150584	0.261439
C	2.284331	-0.913096	-0.843651
C	2.887778	0.506848	0.973416
C	0.084103	2.121622	-0.354647
C	-1.026260	3.135879	-0.543624
C	3.624657	-1.017030	-1.190032
C	1.253652	-1.624099	-1.669914
C	-2.415087	2.561561	-0.491223
C	4.219967	0.406580	0.623358
C	4.598319	-0.359686	-0.455807
C	-2.829371	1.650926	-1.463331
C	-3.294627	2.896077	0.533043
C	-4.095731	1.090894	-1.411682
C	-4.566132	2.337459	0.585376
C	-4.968961	1.433239	-0.385450
H	-1.383622	-3.264173	0.490118
H	-4.078717	-3.576162	1.978154
H	-3.481602	-4.596102	0.596935
H	-3.943872	-1.521634	0.537651
H	-3.346817	-2.529338	-0.853739
H	-1.189308	-2.589228	2.913749
H	-2.721270	-1.716295	2.795064
H	-1.169602	1.087224	0.879310
H	-0.843505	3.631663	-1.498095
H	-0.899804	3.897191	0.232276
H	3.934173	-1.606511	-2.041192
H	5.642606	-0.437087	-0.727431
H	-2.153083	1.376679	-2.265207
H	-2.983901	3.597820	1.298184
H	-4.402556	0.383832	-2.171811
H	-5.239606	2.609116	1.388189
H	-5.957777	0.994694	-0.345015

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	1.331701
F2	C21	1.338479
F3	C21	1.334980
F4	C21	1.338873
F5	C23	1.329871
O6	C13	1.422279
O6	N8	1.369943
O7	C18	1.211690
N8	C14	1.273564
N9	H37	1.012152
N9	C14	1.376549
N9	C18	1.368247
C10	C13	1.498225
C10	C11	1.497719
C10	C12	1.497449
C10	H30	1.084715
C11	H31	1.083663
C11	C12	1.497131
C11	H32	1.082316
C12	H34	1.082634
C12	H33	1.083861
C13	H36	1.091943
C13	H35	1.094293
C14	C15	1.484599
C15	C16	1.394845
C15	C17	1.379319
C16	C20	1.388256
C16	C21	1.500178
C17	C23	1.381058
C18	C19	1.515696
C19	H38	1.090970
C19	H39	1.094353
C19	C22	1.503804
C20	H40	1.080630
C20	C24	1.385354
C22	C25	1.394948
C22	C26	1.390903
C23	C24	1.376558
C24	H41	1.081807
C25	H42	1.084243
C25	C27	1.385630
C26	C28	1.389791
C26	H43	1.083713
C27	C29	1.390282
C27	H44	1.082531
C28	C29	1.386502
C28	H45	1.082531
C29	H46	1.082457

Solvation input


CPCM Dielectric	-0.02871228Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.67097213	Eh
Nuclear Repulsion	2977.98526411	Eh
Electronic Energy	-4509.65623624	Eh
One Electron Energy	-8026.09078938	Eh
Two Electron Energy	3516.43455314	Eh
Potential Energy	-3057.46998505	Eh
Kinetic Energy	1525.79901292	Eh
Virial Ratio	2.00384845
Dispersion correction	-0.025549015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.93471	40.61974	-1.31497
y	-0.85236	0.73714	-0.11522
z	5.53262	-5.44843	0.08419
μ [Debye]			3.36201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67097213	Eh
Final Single Point Energy	-1531.69652114
CPCM Dielectric	-0.02871228	Eh
Nuclear Repulsion	2977.98526411	Eh
Dispersion correction	-0.025549015	Eh

Report data

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