cyflufenamid_CONF179_octanol

Title:	cyflufenamid_CONF179_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402333
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_CONF179_octanol
F	0.848631	1.711381	1.230209
F	0.566770	-1.955630	-2.165611
F	2.579753	-2.682214	-2.321383
F	1.356269	-3.289332	-0.670517
F	3.453053	2.279428	1.299296
O	-1.934974	-1.590870	0.895325
O	0.260454	1.340186	-2.060354
N	-0.578810	-1.476177	0.805992
N	-1.117127	0.361190	-0.542471
C	-2.260472	-4.006716	0.898479
C	-1.027030	-4.856236	0.910336
C	-2.239087	-5.291630	1.670343
C	-2.314930	-2.723266	1.669795
C	-0.229134	-0.500945	0.065748
C	1.228310	-0.235309	-0.018002
C	2.144067	-1.064621	-0.667958
C	1.705623	0.885836	0.631004
C	-0.819718	1.278647	-1.514664
C	-1.958288	2.230496	-1.805150
C	3.500276	-0.776840	-0.616569
C	1.662092	-2.249423	-1.453189
C	-2.159209	3.165616	-0.637944
C	3.054965	1.180117	0.664172
C	3.962245	0.344678	0.054755
C	-3.265059	3.041608	0.197040
C	-1.210083	4.147352	-0.358591
C	-3.424870	3.884678	1.289252
C	-1.367976	4.989362	0.732192
C	-2.476221	4.860019	1.560077
H	-2.845112	-4.009981	-0.015984
H	-0.174938	-4.505665	1.479063
H	-0.771319	-5.390402	0.004103
H	-2.207148	-5.233952	2.752226
H	-2.820893	-6.121152	1.289458
H	-1.703134	-2.781972	2.575992
H	-3.340264	-2.505870	1.975780
H	-2.072404	0.323893	-0.211938
H	-2.872793	1.664545	-1.996747
H	-1.712882	2.784025	-2.710955
H	4.222477	-1.413634	-1.106557
H	5.019112	0.572072	0.090358
H	-4.010566	2.282360	-0.009162
H	-0.342553	4.255457	-0.999491
H	-4.292187	3.777099	1.928125
H	-0.624015	5.748657	0.937163
H	-2.599367	5.517651	2.410927

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	1.332294
F2	C21	1.339250
F3	C21	1.335354
F4	C21	1.336979
F5	C23	1.330542
O6	C13	1.423549
O6	N8	1.363934
O7	C18	1.211749
N8	C14	1.273307
N9	H37	1.011532
N9	C18	1.369430
N9	C14	1.379035
C10	C11	1.497733
C10	H30	1.085383
C10	C12	1.499078
C10	C13	1.498378
C11	H32	1.082580
C11	H31	1.082779
C11	C12	1.495413
C12	H34	1.082441
C12	H33	1.083890
C13	H36	1.091878
C13	H35	1.094958
C14	C15	1.483819
C15	C17	1.380581
C15	C16	1.395999
C16	C20	1.387358
C16	C21	1.500881
C17	C23	1.381458
C18	C19	1.512197
C19	H38	1.092396
C19	H39	1.089542
C19	C22	1.509036
C20	H40	1.080356
C20	C24	1.386324
C22	C25	1.391215
C22	C26	1.393802
C23	C24	1.375683
C24	H41	1.081639
C25	C27	1.388969
C25	H42	1.083862
C26	C28	1.386982
C26	H43	1.083996
C27	H44	1.082576
C27	C29	1.387289
C28	C29	1.389363
C28	H45	1.082599
C29	H46	1.082400

Solvation input


CPCM Dielectric	-0.03167363Eh
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	-1531.67050445	Eh
Nuclear Repulsion	2939.68507348	Eh
Electronic Energy	-4471.35557793	Eh
One Electron Energy	-7950.03524876	Eh
Two Electron Energy	3478.67967082	Eh
Potential Energy	-3057.45864149	Eh
Kinetic Energy	1525.78813704	Eh
Virial Ratio	2.00385530
Dispersion correction	-0.023929885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.00152	28.88716	-1.11436
y	-1.09486	1.16150	0.06664
z	10.76435	-10.08836	0.67599
μ [Debye]			3.31722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67050445	Eh
Final Single Point Energy	-1531.69443433
CPCM Dielectric	-0.03167363	Eh
Nuclear Repulsion	2939.68507348	Eh
Dispersion correction	-0.023929885	Eh

Report data

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