cyflufenamid_CONF143_octanol

Title:	cyflufenamid_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402345
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_CONF143_octanol
F	1.331119	0.827871	1.957089
F	1.660725	-2.820684	-1.884723
F	1.100275	-0.940871	-2.762730
F	3.068054	-1.741573	-3.090752
F	3.957473	1.095979	2.376065
O	-1.607618	-1.649109	0.146466
O	1.061746	1.987892	-1.325156
N	-0.248489	-1.594521	0.262877
N	-0.548268	0.559253	-0.593513
C	-2.129512	-2.551460	2.342516
C	-3.194103	-1.689208	2.947946
C	-3.231477	-3.172465	3.145086
C	-2.120847	-2.767981	0.861116
C	0.227021	-0.487224	-0.146130
C	1.699667	-0.345291	-0.035202
C	2.608597	-0.871437	-0.954465
C	2.186043	0.312420	1.074456
C	-0.109475	1.730893	-1.146683
C	-1.213193	2.678102	-1.573586
C	3.970871	-0.728391	-0.738477
C	2.111100	-1.594338	-2.172786
C	-2.461340	2.615855	-0.740060
C	3.544770	0.453933	1.286527
C	4.444281	-0.063977	0.383411
C	-3.568811	1.883982	-1.159941
C	-2.509497	3.259031	0.495539
C	-4.702137	1.793499	-0.361531
C	-3.641562	3.174686	1.291281
C	-4.741187	2.439331	0.865417
H	-1.153087	-2.518041	2.814805
H	-3.925271	-1.243455	2.283586
H	-2.924761	-1.066944	3.791892
H	-3.988375	-3.738705	2.615541
H	-2.984566	-3.567923	4.122021
H	-3.138299	-2.893640	0.485471
H	-1.551404	-3.662909	0.593164
H	-1.548358	0.436485	-0.494410
H	-1.439599	2.439844	-2.617779
H	-0.788401	3.682342	-1.568405
H	4.692602	-1.126825	-1.436788
H	5.507280	0.049336	0.549201
H	-3.545546	1.381272	-2.119999
H	-1.653973	3.830916	0.835805
H	-5.555258	1.221257	-0.702927
H	-3.666414	3.682996	2.246694
H	-5.624588	2.373879	1.487307

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	1.332526
F2	C21	1.337813
F3	C21	1.340455
F4	C21	1.334204
F5	C23	1.330278
O6	C13	1.423377
O6	N8	1.365197
O7	C18	1.212295
N8	C14	1.272597
N9	C18	1.367946
N9	C14	1.377076
N9	H37	1.012459
C10	C11	1.497791
C10	C12	1.498030
C10	C13	1.497165
C10	H30	1.085163
C11	H32	1.082591
C11	C12	1.496767
C11	H31	1.083825
C12	H33	1.083485
C12	H34	1.082476
C13	H36	1.094057
C13	H35	1.091837
C14	C15	1.483623
C15	C16	1.395718
C15	C17	1.378581
C16	C20	1.386688
C16	C21	1.501464
C17	C23	1.382440
C18	C19	1.515798
C19	H38	1.094699
C19	H39	1.090400
C19	C22	1.502169
C20	C24	1.387154
C20	H40	1.080409
C22	C26	1.393808
C22	C25	1.392275
C23	C24	1.375852
C24	H41	1.081801
C25	H42	1.083960
C25	C27	1.389271
C26	H43	1.083861
C26	C28	1.386323
C27	H44	1.082510
C27	C29	1.387092
C28	H45	1.082502
C28	C29	1.389706
C29	H46	1.082325

Solvation input


CPCM Dielectric	-0.02938724Eh
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	-1531.67186613	Eh
Nuclear Repulsion	2928.75600606	Eh
Electronic Energy	-4460.42787219	Eh
One Electron Energy	-7927.76161315	Eh
Two Electron Energy	3467.33374097	Eh
Potential Energy	-3057.46645135	Eh
Kinetic Energy	1525.79458522	Eh
Virial Ratio	2.00385195
Dispersion correction	-0.023439207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.64402	40.36225	-1.28177
y	2.77497	-2.75479	0.02018
z	15.42126	-15.00842	0.41283
μ [Debye]			3.42319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67186613	Eh
Final Single Point Energy	-1531.69530534
CPCM Dielectric	-0.02938724	Eh
Nuclear Repulsion	2928.75600606	Eh
Dispersion correction	-0.023439207	Eh

Report data

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