cyflufenamid_CONF379_octanol

Title:	cyflufenamid_CONF379_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402276
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_CONF379_octanol
F	2.070403	0.899950	2.204057
F	-0.659409	-1.029278	-1.604940
F	0.842084	-1.677732	-2.995489
F	0.476010	-2.809449	-1.208421
F	4.387496	1.486366	1.016605
O	-1.035802	-1.935114	2.427810
O	-0.120601	1.933086	-0.192158
N	0.119740	-1.704455	1.738502
N	-0.999384	0.229992	1.027416
C	-1.212449	-4.345870	2.068777
C	-0.044016	-4.961267	1.362364
C	-0.723511	-5.706829	2.466146
C	-1.010850	-3.220948	3.037822
C	0.087880	-0.616678	1.079717
C	1.333118	-0.299504	0.331142
C	1.590207	-0.747918	-0.966670
C	2.299047	0.445333	0.973189
C	-1.075175	1.412093	0.338814
C	-2.464578	2.012981	0.315091
C	2.796776	-0.445908	-1.580303
C	0.565307	-1.565842	-1.695494
C	-2.570193	3.116482	-0.694684
C	3.497405	0.751405	0.355475
C	3.756173	0.306819	-0.920411
C	-2.575469	4.449933	-0.303445
C	-2.624626	2.814457	-2.053807
C	-2.634776	5.465507	-1.249709
C	-2.679929	3.825111	-3.001039
C	-2.683793	5.155666	-2.600793
H	-2.149307	-4.313870	1.521657
H	0.939773	-4.552168	1.554571
H	-0.192030	-5.308149	0.347714
H	-0.202734	-5.801258	3.411941
H	-1.336988	-6.561552	2.212214
H	-0.077590	-3.349574	3.596378
H	-1.828059	-3.188556	3.760860
H	-1.846188	-0.106154	1.467117
H	-2.687692	2.381910	1.321162
H	-3.195097	1.225002	0.111908
H	3.013129	-0.787758	-2.581967
H	4.696122	0.547599	-1.398932
H	-2.530554	4.700329	0.749999
H	-2.617531	1.778700	-2.374295
H	-2.637934	6.499522	-0.929024
H	-2.718121	3.575082	-4.053687
H	-2.725817	5.945865	-3.339626

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	1.331912
F2	C21	1.340161
F3	C21	1.333834
F4	C21	1.338571
F5	C23	1.330234
O6	C13	1.423414
O6	N8	1.365147
O7	C18	1.210197
N8	C14	1.272113
N9	H37	1.011636
N9	C18	1.370139
N9	C14	1.379032
C10	C12	1.499724
C10	H30	1.085388
C10	C13	1.498379
C10	C11	1.497654
C11	C12	1.495296
C11	H32	1.082474
C11	H31	1.082657
C12	H33	1.083814
C12	H34	1.082306
C13	H36	1.091634
C13	H35	1.095219
C14	C15	1.487139
C15	C16	1.396956
C15	C17	1.378414
C16	C20	1.386926
C16	C21	1.500201
C17	C23	1.382502
C18	C19	1.513958
C19	C22	1.499505
C19	H38	1.094563
C19	H39	1.093550
C20	C24	1.386542
C20	H40	1.080278
C22	C25	1.389672
C22	C26	1.393340
C23	C24	1.375683
C24	H41	1.081879
C25	C27	1.389361
C25	H42	1.083725
C26	C28	1.386264
C26	H43	1.084230
C27	H44	1.082606
C27	C29	1.387023
C28	C29	1.389456
C28	H45	1.082608
C29	H46	1.082615

Solvation input


CPCM Dielectric	-0.03387604Eh
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	-1531.67061743	Eh
Nuclear Repulsion	2899.65953994	Eh
Electronic Energy	-4431.33015737	Eh
One Electron Energy	-7869.99273852	Eh
Two Electron Energy	3438.66258115	Eh
Potential Energy	-3057.46300102	Eh
Kinetic Energy	1525.79238360	Eh
Virial Ratio	2.00385258
Dispersion correction	-0.022756566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.85752	22.74857	-1.10895
y	-4.15532	3.53346	-0.62186
z	7.55031	-7.32081	0.22950
μ [Debye]			3.28390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67061743	Eh
Final Single Point Energy	-1531.69337399
CPCM Dielectric	-0.03387604	Eh
Nuclear Repulsion	2899.65953994	Eh
Dispersion correction	-0.022756566	Eh

Report data

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