cyflufenamid_CONF261_octanol

Title:	cyflufenamid_CONF261_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402310
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_CONF261_octanol
F	1.705645	1.287234	1.877013
F	1.053307	-1.127562	-2.509291
F	2.956633	-2.071571	-2.838582
F	1.605829	-2.869370	-1.375008
F	4.364818	1.595756	1.979154
O	-1.361394	-1.453838	0.822945
O	1.007924	1.959846	-1.440455
N	-0.000535	-1.406558	0.738805
N	-0.447454	0.623769	-0.318888
C	-3.262592	-2.528917	1.691726
C	-4.200188	-2.809679	0.557519
C	-4.090882	-3.776904	1.693169
C	-1.788796	-2.646481	1.475376
C	0.404336	-0.352800	0.149563
C	1.877469	-0.184801	0.067677
C	2.694122	-0.846440	-0.850270
C	2.470926	0.637329	1.002189
C	-0.124203	1.704313	-1.090058
C	-1.308363	2.547819	-1.523573
C	4.070035	-0.677349	-0.805436
C	2.079639	-1.731071	-1.892969
C	-2.491433	2.524893	-0.597039
C	3.842983	0.801746	1.047805
C	4.650057	0.146459	0.146862
C	-2.518468	3.358129	0.519566
C	-3.555667	1.650776	-0.808493
C	-3.585131	3.319492	1.404385
C	-4.621951	1.605837	0.080934
C	-4.639255	2.440637	1.188628
H	-3.560767	-1.751931	2.388202
H	-3.772721	-3.094820	-0.396364
H	-5.096802	-2.207938	0.481380
H	-3.590141	-4.720480	1.512676
H	-4.908375	-3.837363	2.399779
H	-1.552756	-3.517664	0.854540
H	-1.260228	-2.756015	2.427046
H	-1.424403	0.488621	-0.090931
H	-1.594685	2.185841	-2.516356
H	-0.939391	3.565009	-1.659296
H	4.715994	-1.180798	-1.509964
H	5.723215	0.278269	0.184456
H	-1.697836	4.043877	0.695904
H	-3.551206	0.998974	-1.674814
H	-3.594407	3.977381	2.264036
H	-5.441481	0.921341	-0.097157
H	-5.471230	2.409561	1.880391

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	1.331671
F2	C21	1.340684
F3	C21	1.333883
F4	C21	1.337350
F5	C23	1.330479
O6	N8	1.364277
O6	C13	1.425039
O7	C18	1.212348
N8	C14	1.273394
N9	C18	1.366298
N9	C14	1.377926
N9	H37	1.012254
C10	C13	1.494223
C10	H30	1.085216
C10	C12	1.497844
C10	C11	1.498112
C11	H31	1.083479
C11	H32	1.082500
C11	C12	1.495718
C12	H33	1.083354
C12	H34	1.082242
C13	H35	1.095496
C13	H36	1.094101
C14	C15	1.484941
C15	C16	1.395462
C15	C17	1.378913
C16	C20	1.386989
C16	C21	1.499127
C17	C23	1.382626
C18	C19	1.517126
C19	H39	1.090521
C19	C22	1.502879
C19	H38	1.094818
C20	C24	1.386347
C20	H40	1.080316
C22	C25	1.393492
C22	C26	1.393337
C23	C24	1.375670
C24	H41	1.081876
C25	H42	1.083874
C25	C27	1.386423
C26	H43	1.084148
C26	C28	1.389267
C27	H44	1.082545
C27	C29	1.389286
C28	H45	1.082534
C28	C29	1.387147
C29	H46	1.082444

Solvation input


CPCM Dielectric	-0.02921791Eh
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	-1531.67203986	Eh
Nuclear Repulsion	2914.31927221	Eh
Electronic Energy	-4445.99131208	Eh
One Electron Energy	-7898.78054546	Eh
Two Electron Energy	3452.78923338	Eh
Potential Energy	-3057.46420934	Eh
Kinetic Energy	1525.79216948	Eh
Virial Ratio	2.00385365
Dispersion correction	-0.023367000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.65903	44.30133	-1.35770
y	-0.83614	0.70560	-0.13054
z	9.61916	-9.24770	0.37146
μ [Debye]			3.59318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67203986	Eh
Final Single Point Energy	-1531.69540686
CPCM Dielectric	-0.02921791	Eh
Nuclear Repulsion	2914.31927221	Eh
Dispersion correction	-0.023367000	Eh

Report data

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