cyflufenamid_CONF362_octanol

Title:	cyflufenamid_CONF362_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402285
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_CONF362_octanol
F	1.424977	1.372500	1.872196
F	1.640010	-2.117050	-2.881114
F	1.415727	-3.169305	-1.025683
F	-0.112285	-1.801244	-1.684837
F	3.815950	2.209667	0.999023
O	-1.087469	-2.187777	2.011876
O	-0.456964	1.438119	-0.948288
N	0.105952	-1.835442	1.451471
N	-1.085715	0.052772	0.736667
C	-0.859910	-4.589951	1.689167
C	-1.416789	-5.922461	2.085992
C	-2.093253	-5.114761	1.022125
C	-0.972535	-3.452859	2.657169
C	0.043421	-0.735385	0.815578
C	1.319234	-0.274672	0.210692
C	1.906872	-0.871023	-0.905181
C	1.982904	0.769769	0.822824
C	-1.272982	1.106796	-0.117328
C	-2.603295	1.806014	0.058365
C	3.141759	-0.432121	-1.360440
C	1.211306	-1.989412	-1.622677
C	-2.568448	3.199750	-0.494458
C	3.211921	1.206976	0.365667
C	3.801198	0.606838	-0.723844
C	-1.942300	4.217552	0.221331
C	-3.118592	3.493459	-1.736607
C	-1.868541	5.502645	-0.294130
C	-3.049034	4.780509	-2.254933
C	-2.421933	5.787815	-1.536263
H	0.052157	-4.608093	1.102699
H	-1.904711	-6.004461	3.050221
H	-0.868362	-6.807938	1.791683
H	-3.040943	-4.648420	1.264660
H	-2.013159	-5.448482	-0.004562
H	-0.123453	-3.435376	3.347215
H	-1.883677	-3.543032	3.252095
H	-1.849289	-0.186767	1.355443
H	-2.886627	1.810279	1.113655
H	-3.357265	1.203615	-0.458326
H	3.610196	-0.886446	-2.221751
H	4.763516	0.951350	-1.077964
H	-1.505811	4.002164	1.190215
H	-3.607419	2.710937	-2.304987
H	-1.376826	6.282564	0.273310
H	-3.483775	4.994358	-3.223126
H	-2.364222	6.790547	-1.939988

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	1.332572
F2	C21	1.335568
F3	C21	1.338035
F4	C21	1.338344
F5	C23	1.330932
O6	C13	1.424797
O6	N8	1.364715
O7	C18	1.210849
N8	C14	1.272162
N9	C14	1.379263
N9	C18	1.369432
N9	H37	1.011587
C10	H30	1.084500
C10	C13	1.497562
C10	C11	1.497721
C10	C12	1.497166
C11	H31	1.083757
C11	C12	1.497263
C11	H32	1.082340
C12	H33	1.083704
C12	H34	1.082530
C13	H35	1.094262
C13	H36	1.091901
C14	C15	1.485208
C15	C16	1.395036
C15	C17	1.380587
C16	C20	1.387387
C16	C21	1.499802
C17	C23	1.382254
C18	C19	1.513112
C19	H38	1.092672
C19	H39	1.094680
C19	C22	1.499776
C20	C24	1.385478
C20	H40	1.080602
C22	C25	1.392959
C22	C26	1.389913
C23	C24	1.376389
C24	H41	1.081733
C25	C27	1.386580
C25	H42	1.084274
C26	C28	1.389244
C26	H43	1.083674
C27	C29	1.389410
C27	H44	1.082610
C28	C29	1.387230
C28	H45	1.082649
C29	H46	1.082495

Solvation input


CPCM Dielectric	-0.03452648Eh
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	-1531.67217570	Eh
Nuclear Repulsion	2879.58442958	Eh
Electronic Energy	-4411.25660528	Eh
One Electron Energy	-7829.91039621	Eh
Two Electron Energy	3418.65379093	Eh
Potential Energy	-3057.46655207	Eh
Kinetic Energy	1525.79437637	Eh
Virial Ratio	2.00385229
Dispersion correction	-0.022093081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.21450	27.35952	-0.85498
y	-3.14154	2.80915	-0.33239
z	8.94908	-8.12669	0.82239
μ [Debye]			3.13147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.6721757	Eh
Final Single Point Energy	-1531.69426878
CPCM Dielectric	-0.03452648	Eh
Nuclear Repulsion	2879.58442958	Eh
Dispersion correction	-0.022093081	Eh

Report data

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