cyflufenamid_CONF31_water

Title:	cyflufenamid_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402158
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_CONF31_water
F	2.562605	0.776284	2.229332
F	0.287817	-2.310349	-1.435657
F	-0.097164	-0.253651	-1.931083
F	1.266799	-1.407238	-3.119351
F	5.085019	0.414576	1.436096
O	-1.327532	-0.767601	1.987750
O	1.188013	2.396350	-0.517834
N	-0.093401	-1.015609	1.453967
N	-0.304322	1.188024	0.700341
C	-2.358886	-2.937359	1.564565
C	-1.432446	-3.993061	1.045238
C	-2.518101	-4.360546	2.006249
C	-1.881375	-1.940343	2.574456
C	0.369525	-0.006530	0.827478
C	1.731493	-0.181255	0.263448
C	1.996968	-0.757465	-0.980028
C	2.795255	0.204832	1.049406
C	0.087757	2.285112	-0.016666
C	-0.972751	3.360253	-0.106852
C	3.307596	-0.943735	-1.393757
C	0.865899	-1.183270	-1.867733
C	-2.298482	2.825082	-0.580051
C	4.100274	0.021548	0.633427
C	4.366022	-0.556080	-0.586247
C	-2.450473	2.422215	-1.905925
C	-3.374630	2.692420	0.291561
C	-3.656085	1.901102	-2.349893
C	-4.582680	2.167257	-0.151096
C	-4.726087	1.770196	-1.472365
H	-3.106811	-2.562026	0.873580
H	-0.412595	-3.996814	1.407665
H	-1.540563	-4.296985	0.012175
H	-2.234282	-4.606878	3.022566
H	-3.372159	-4.913357	1.638189
H	-1.159405	-2.394278	3.260738
H	-2.716581	-1.567614	3.169687
H	-1.235955	1.202540	1.095602
H	-0.600831	4.130907	-0.781137
H	-1.079494	3.816154	0.881551
H	3.529865	-1.393383	-2.350460
H	5.388342	-0.701560	-0.907718
H	-1.620934	2.523098	-2.596064
H	-3.268353	3.002475	1.324556
H	-3.761731	1.595433	-3.382701
H	-5.410749	2.070262	0.538897
H	-5.666527	1.362305	-1.819111

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	1.331506
F2	C21	1.338348
F3	C21	1.340035
F4	C21	1.333203
F5	C23	1.329839
O6	C13	1.423478
O6	N8	1.367301
O7	C18	1.214128
N8	C14	1.274766
N9	C14	1.377386
N9	C18	1.368001
N9	H37	1.012118
C10	C11	1.497497
C10	H30	1.085231
C10	C12	1.498631
C10	C13	1.497310
C11	H32	1.082256
C11	C12	1.495739
C11	H31	1.082342
C12	H33	1.083574
C12	H34	1.081889
C13	H35	1.094660
C13	H36	1.091236
C14	C15	1.484458
C15	C17	1.377818
C15	C16	1.395968
C16	C20	1.386944
C16	C21	1.499549
C17	C23	1.381921
C18	C19	1.512858
C19	H39	1.093700
C19	H38	1.089446
C19	C22	1.505951
C20	C24	1.386584
C20	H40	1.080216
C22	C26	1.391187
C22	C25	1.394039
C23	C24	1.375457
C24	H41	1.081502
C25	C27	1.386422
C25	H42	1.083792
C26	H43	1.083747
C26	C28	1.389650
C27	C29	1.389999
C27	H44	1.082260
C28	C29	1.387074
C28	H45	1.082218
C29	H46	1.082144

Solvation input


CPCM Dielectric	-0.03523020Eh
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	-1531.65910779	Eh
Nuclear Repulsion	2962.40809878	Eh
Electronic Energy	-4494.06720657	Eh
One Electron Energy	-7995.48460013	Eh
Two Electron Energy	3501.41739356	Eh
Potential Energy	-3057.46241357	Eh
Kinetic Energy	1525.80330578	Eh
Virial Ratio	2.00383785
Dispersion correction	-0.024140072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.20906	33.88564	-1.32343
y	-3.77815	3.64093	-0.13722
z	7.93146	-7.68793	0.24353
μ [Debye]			3.43810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65910779	Eh
Final Single Point Energy	-1531.68324786
CPCM Dielectric	-0.0352302	Eh
Nuclear Repulsion	2962.40809878	Eh
Dispersion correction	-0.024140072	Eh

Report data

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