cyflufenamid_CONF3_water

Title:	cyflufenamid_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402159
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_CONF3_water
F	2.553149	1.067144	-2.234517
F	0.856082	-2.655801	1.244151
F	1.660441	-1.621311	2.946103
F	0.110336	-0.709686	1.772044
F	5.141139	0.861054	-1.561752
O	-1.239944	-0.861110	-1.873307
O	1.182737	2.272741	0.742315
N	0.046480	-1.055712	-1.442344
N	-0.240097	1.101166	-0.590764
C	-2.194234	-2.849652	-0.850873
C	-3.321782	-2.372472	0.012243
C	-3.465128	-3.638618	-0.773244
C	-1.882718	-2.109532	-2.115070
C	0.496994	-0.039745	-0.816776
C	1.899489	-0.147867	-0.344753
C	2.267588	-0.819560	0.821707
C	2.889689	0.409601	-1.125968
C	0.085291	2.138800	0.240153
C	-1.028657	3.142054	0.452699
C	3.606590	-0.923530	1.169828
C	1.224684	-1.449845	1.696531
C	-2.410838	2.550056	0.464671
C	4.223169	0.306252	-0.774996
C	4.589608	-0.360630	0.371490
C	-3.324291	2.839763	-0.543448
C	-2.783504	1.667700	1.479230
C	-4.588853	2.262687	-0.539713
C	-4.042978	1.089218	1.483246
C	-4.949900	1.385253	0.471490
H	-1.339404	-3.272505	-0.335245
H	-3.880291	-1.504343	-0.317701
H	-3.205008	-2.443855	1.085856
H	-4.121035	-3.629999	-1.635287
H	-3.441802	-4.580915	-0.241928
H	-2.801157	-1.845770	-2.642140
H	-1.268897	-2.714081	-2.789050
H	-1.192429	1.071615	-0.933706
H	-0.943148	3.888679	-0.342633
H	-0.815956	3.657729	1.389822
H	3.910999	-1.441700	2.067602
H	5.633912	-0.439094	0.641768
H	-3.044415	3.520041	-1.338768
H	-2.080382	1.431508	2.269752
H	-5.289229	2.498577	-1.330218
H	-4.318768	0.404612	2.274845
H	-5.932945	0.932763	0.474159

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	1.332105
F2	C21	1.339718
F3	C21	1.334434
F4	C21	1.339891
F5	C23	1.330210
O6	C13	1.424839
O6	N8	1.370579
O7	C18	1.214288
N8	C14	1.275338
N9	H37	1.012630
N9	C14	1.376976
N9	C18	1.368570
C10	C12	1.497887
C10	C13	1.497669
C10	C11	1.498010
C10	H30	1.084164
C11	C12	1.496885
C11	H32	1.082302
C11	H31	1.083717
C12	H34	1.082019
C12	H33	1.083239
C13	H36	1.093849
C13	H35	1.091285
C14	C15	1.483741
C15	C16	1.395456
C15	C17	1.378972
C16	C20	1.387416
C16	C21	1.500075
C17	C23	1.382762
C18	C19	1.514125
C19	H38	1.094218
C19	H39	1.090579
C19	C22	1.503672
C20	H40	1.080353
C20	C24	1.385830
C22	C25	1.390910
C22	C26	1.395264
C23	C24	1.376023
C24	H41	1.081563
C25	H42	1.083348
C25	C27	1.390017
C26	C28	1.385977
C26	H43	1.084017
C27	C29	1.386642
C27	H44	1.082159
C28	C29	1.390609
C28	H45	1.082301
C29	H46	1.082188

Solvation input


CPCM Dielectric	-0.03411090Eh
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	-1531.65949795	Eh
Nuclear Repulsion	2987.15319082	Eh
Electronic Energy	-4518.81268877	Eh
One Electron Energy	-8044.60072233	Eh
Two Electron Energy	3525.78803356	Eh
Potential Energy	-3057.44355910	Eh
Kinetic Energy	1525.78406115	Eh
Virial Ratio	2.00385077
Dispersion correction	-0.025970429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.73327	40.36083	-1.37244
y	-1.26960	1.12091	-0.14869
z	-3.69331	3.71996	0.02665
μ [Debye]			3.50953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65949795	Eh
Final Single Point Energy	-1531.68546838
CPCM Dielectric	-0.0341109	Eh
Nuclear Repulsion	2987.15319082	Eh
Dispersion correction	-0.025970429	Eh

Report data

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