cyflufenamid_CONF8_octanol

Title:	cyflufenamid_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402235
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_CONF8_octanol
F	2.806766	0.932350	2.159952
F	0.427203	-2.393905	-1.259466
F	-0.169740	-0.369611	-1.671019
F	1.149264	-1.398831	-3.017638
F	5.277040	0.662225	1.152469
O	-0.986590	-0.938290	2.273566
O	1.041997	2.435438	-0.390837
N	0.197842	-1.100625	1.606307
N	-0.207577	1.107276	0.969241
C	-2.135218	-2.860470	1.332316
C	-3.382107	-3.680463	1.457285
C	-3.422348	-2.358720	0.755296
C	-1.576566	-2.202600	2.555823
C	0.546832	-0.042712	0.988816
C	1.860266	-0.119599	0.298063
C	2.044693	-0.706962	-0.954933
C	2.967056	0.347704	0.974932
C	0.012593	2.228889	0.212521
C	-1.177409	3.165126	0.184404
C	3.321031	-0.826440	-1.485543
C	0.864577	-1.218340	-1.726696
C	-2.354684	2.486933	-0.470611
C	4.239501	0.218467	0.447804
C	4.424644	-0.368967	-0.782323
C	-2.338367	2.236606	-1.841628
C	-3.439356	2.046167	0.281136
C	-3.383994	1.555408	-2.446030
C	-4.488015	1.363845	-0.323078
C	-4.461139	1.113801	-1.687378
H	-1.398550	-3.220814	0.623504
H	-3.848171	-3.753969	2.432823
H	-3.454272	-4.582441	0.863213
H	-3.916263	-1.533644	1.254996
H	-3.527346	-2.350600	-0.322223
H	-0.843798	-2.846021	3.053017
H	-2.370622	-1.981614	3.272108
H	-1.101496	1.039151	1.439505
H	-0.886361	4.063157	-0.359809
H	-1.430149	3.462414	1.205526
H	3.483093	-1.280729	-2.452390
H	5.421603	-0.466979	-1.191553
H	-1.501116	2.576200	-2.440458
H	-3.467037	2.238113	1.347739
H	-3.357281	1.366253	-3.511622
H	-5.326275	1.028749	0.274680
H	-5.275740	0.579296	-2.158942

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	1.331081
F2	C21	1.338489
F3	C21	1.339124
F4	C21	1.334224
F5	C23	1.330399
O6	N8	1.369112
O6	C13	1.423454
O7	C18	1.210940
N8	C14	1.273683
N9	H37	1.012364
N9	C14	1.375496
N9	C18	1.370808
C10	C13	1.497282
C10	C11	1.497577
C10	C12	1.497134
C10	H30	1.083947
C11	H31	1.083648
C11	H32	1.082448
C11	C12	1.497135
C12	H33	1.083699
C12	H34	1.082653
C13	H36	1.091982
C13	H35	1.094596
C14	C15	1.485988
C15	C17	1.378952
C15	C16	1.396069
C16	C20	1.387393
C16	C21	1.499933
C17	C23	1.383359
C18	C19	1.514409
C19	C22	1.508299
C19	H39	1.093137
C19	H38	1.089650
C20	C24	1.386276
C20	H40	1.080479
C22	C26	1.391370
C22	C25	1.393778
C23	C24	1.375707
C24	H41	1.082129
C25	H42	1.083933
C25	C27	1.386603
C26	H43	1.084090
C26	C28	1.389361
C27	H44	1.082580
C27	C29	1.389536
C28	H45	1.082721
C28	C29	1.387285
C29	H46	1.082425

Solvation input


CPCM Dielectric	-0.03044387Eh
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	-1531.67028844	Eh
Nuclear Repulsion	2995.77613637	Eh
Electronic Energy	-4527.44642481	Eh
One Electron Energy	-8061.89571715	Eh
Two Electron Energy	3534.44929234	Eh
Potential Energy	-3057.45968179	Eh
Kinetic Energy	1525.78939335	Eh
Virial Ratio	2.00385433
Dispersion correction	-0.025652875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.71110	38.41179	-1.29931
y	-2.86007	2.60128	-0.25878
z	5.80941	-5.73394	0.07547
μ [Debye]			3.37290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67028844	Eh
Final Single Point Energy	-1531.69594131
CPCM Dielectric	-0.03044387	Eh
Nuclear Repulsion	2995.77613637	Eh
Dispersion correction	-0.025652875	Eh

Report data

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