cyflufenamid_CONF428_octanol

Title:	cyflufenamid_CONF428_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402259
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_CONF428_octanol
F	0.997565	0.910481	1.947733
F	1.730849	-3.089649	-1.588414
F	0.328722	-1.635239	-2.337766
F	2.306622	-1.751949	-3.160040
F	3.472713	1.908532	1.710640
O	-1.363367	-2.680538	0.842112
O	-0.334838	1.506879	-1.054074
N	-0.097476	-2.211222	0.648791
N	-1.191613	-0.190485	0.186490
C	-0.850433	-4.128489	2.730075
C	-1.802869	-3.803304	3.838978
C	-1.402285	-5.224097	3.589190
C	-1.317624	-4.025254	1.310973
C	-0.071530	-0.990435	0.292112
C	1.279785	-0.428361	0.047184
C	2.101930	-0.833760	-1.006029
C	1.769955	0.502327	0.941997
C	-1.272465	1.006326	-0.474220
C	-2.654568	1.625417	-0.445960
C	3.383187	-0.314053	-1.126983
C	1.614543	-1.828599	-2.019740
C	-2.604781	3.107585	-0.670610
C	3.044935	1.020689	0.815871
C	3.860090	0.614302	-0.215797
C	-2.686546	3.638666	-1.953982
C	-2.438985	3.973990	0.406400
C	-2.607055	5.009478	-2.158920
C	-2.357353	5.344617	0.204891
C	-2.440346	5.866133	-1.079403
H	0.190730	-3.868967	2.891141
H	-2.810483	-3.505991	3.572582
H	-1.411652	-3.306144	4.717397
H	-2.136367	-5.891820	3.153602
H	-0.731670	-5.702304	4.291561
H	-2.343581	-4.386480	1.214480
H	-0.689273	-4.621398	0.642294
H	-2.042304	-0.559210	0.591175
H	-3.152739	1.390931	0.497383
H	-3.239109	1.135541	-1.231703
H	4.031289	-0.617041	-1.936676
H	4.857295	1.022481	-0.312065
H	-2.819397	2.975952	-2.801022
H	-2.375289	3.574275	1.411966
H	-2.675063	5.407988	-3.163263
H	-2.229101	6.006414	1.052092
H	-2.375693	6.935125	-1.237976

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	1.332171
F2	C21	1.337840
F3	C21	1.338605
F4	C21	1.336089
F5	C23	1.331116
O6	C13	1.424845
O6	N8	1.363859
O7	C18	1.210755
N8	C14	1.272090
N9	C18	1.369464
N9	C14	1.380457
N9	H37	1.011634
C10	H30	1.085041
C10	C13	1.497590
C10	C11	1.497513
C10	C12	1.497657
C11	H32	1.082515
C11	C12	1.497169
C11	H31	1.083812
C12	H33	1.083728
C12	H34	1.082465
C13	H35	1.091963
C13	H36	1.094232
C14	C15	1.483903
C15	C17	1.380991
C15	C16	1.396255
C16	C21	1.501619
C16	C20	1.387928
C17	C23	1.382093
C18	C19	1.514688
C19	C22	1.499923
C19	H38	1.092270
C19	H39	1.095015
C20	H40	1.080482
C20	C24	1.385474
C22	C26	1.392155
C22	C25	1.391322
C23	C24	1.376215
C24	H41	1.081802
C25	H42	1.083659
C25	C27	1.388324
C26	H43	1.083971
C26	C28	1.387764
C27	C29	1.388167
C27	H44	1.082654
C28	C29	1.388624
C28	H45	1.082670
C29	H46	1.082621

Solvation input


CPCM Dielectric	-0.03449347Eh
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	-1531.67243057	Eh
Nuclear Repulsion	2861.92740214	Eh
Electronic Energy	-4393.59983271	Eh
One Electron Energy	-7794.52774518	Eh
Two Electron Energy	3400.92791247	Eh
Potential Energy	-3057.45273382	Eh
Kinetic Energy	1525.78030325	Eh
Virial Ratio	2.00386171
Dispersion correction	-0.021563779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.11797	28.14616	-0.97182
y	-0.28733	-0.19889	-0.48623
z	15.89794	-15.12219	0.77575
μ [Debye]			3.39369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67243057	Eh
Final Single Point Energy	-1531.69399435
CPCM Dielectric	-0.03449347	Eh
Nuclear Repulsion	2861.92740214	Eh
Dispersion correction	-0.021563779	Eh

Report data

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