cyflufenamid_CONF114_octanol

Title:	cyflufenamid_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402353
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_CONF114_octanol
F	1.248113	0.847206	1.911129
F	3.134060	-1.658873	-3.114582
F	1.730007	-2.782414	-1.947555
F	1.146360	-0.900907	-2.808552
F	3.863071	1.163918	2.384573
O	-1.582332	-1.743770	-0.005511
O	0.978992	2.004721	-1.374412
N	-0.226754	-1.640976	0.137880
N	-0.588291	0.545154	-0.613691
C	-2.105811	-2.534339	2.230941
C	-3.173958	-1.624955	2.758255
C	-3.223957	-3.090275	3.059418
C	-2.075975	-2.836790	0.762392
C	0.214653	-0.499247	-0.211382
C	1.681081	-0.317063	-0.074378
C	2.619248	-0.823153	-0.975458
C	2.131587	0.350104	1.045431
C	-0.181111	1.738116	-1.146042
C	-1.308092	2.700342	-1.471842
C	3.973909	-0.649803	-0.734304
C	2.159543	-1.542985	-2.210157
C	-2.518680	2.574355	-0.590387
C	3.482789	0.518897	1.284397
C	4.410439	0.022903	0.397396
C	-3.644333	1.873135	-1.014169
C	-2.506232	3.114057	0.694888
C	-4.732119	1.701441	-0.167080
C	-3.592871	2.948463	1.539611
C	-4.707317	2.235827	1.112897
H	-1.132940	-2.473966	2.709183
H	-3.892002	-1.224203	2.052053
H	-2.915540	-0.944156	3.559872
H	-3.977453	-3.690283	2.561873
H	-2.993523	-3.416143	4.065687
H	-3.086000	-3.009269	0.384764
H	-1.479908	-3.729777	0.550611
H	-1.582364	0.401577	-0.487231
H	-1.577749	2.525500	-2.518290
H	-0.889523	3.706405	-1.422177
H	4.714931	-1.030742	-1.422032
H	5.467120	0.159333	0.584999
H	-3.668473	1.451817	-2.012695
H	-1.636987	3.664644	1.036482
H	-5.597929	1.149349	-0.509912
H	-3.570214	3.374467	2.534669
H	-5.554057	2.104100	1.774393

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	1.333068
F2	C21	1.334578
F3	C21	1.337776
F4	C21	1.340478
F5	C23	1.330809
O6	C13	1.424097
O6	N8	1.367011
O7	C18	1.212052
N8	C14	1.272937
N9	C18	1.368339
N9	C14	1.377441
N9	H37	1.012318
C10	C11	1.498659
C10	C12	1.498562
C10	C13	1.499668
C10	H30	1.085743
C11	H32	1.082985
C11	C12	1.496784
C11	H31	1.083933
C12	H33	1.084120
C12	H34	1.082528
C13	H36	1.094337
C13	H35	1.092018
C14	C15	1.484039
C15	C16	1.395790
C15	C17	1.379145
C16	C20	1.386835
C16	C21	1.501322
C17	C23	1.382513
C18	C19	1.517271
C19	H39	1.090793
C19	C22	1.502784
C19	H38	1.094686
C20	C24	1.387024
C20	H40	1.080369
C22	C26	1.394046
C22	C25	1.392263
C23	C24	1.375978
C24	H41	1.081842
C25	C27	1.389358
C25	H42	1.084041
C26	C28	1.386277
C26	H43	1.084168
C27	H44	1.082574
C27	C29	1.387272
C28	H45	1.082651
C28	C29	1.389937
C29	H46	1.082542

Solvation input


CPCM Dielectric	-0.02955558Eh
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	-1531.67159219	Eh
Nuclear Repulsion	2939.70633446	Eh
Electronic Energy	-4471.37792665	Eh
One Electron Energy	-7949.66037847	Eh
Two Electron Energy	3478.28245182	Eh
Potential Energy	-3057.43789683	Eh
Kinetic Energy	1525.76630464	Eh
Virial Ratio	2.00387037
Dispersion correction	-0.023990399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.60722	40.32763	-1.27959
y	2.30325	-2.25939	0.04386
z	16.10861	-15.50787	0.60074
μ [Debye]			3.59480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67159219	Eh
Final Single Point Energy	-1531.69558259
CPCM Dielectric	-0.02955558	Eh
Nuclear Repulsion	2939.70633446	Eh
Dispersion correction	-0.023990399	Eh

Report data

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