cyflufenamid_CONF155_octanol

Title:	cyflufenamid_CONF155_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402339
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_CONF155_octanol
F	0.870823	1.627239	1.474864
F	0.687187	-1.806142	-2.176545
F	2.715450	-2.482867	-2.349967
F	1.482575	-3.212756	-0.753148
F	3.476856	2.173482	1.686697
O	-1.919566	-1.573696	0.782776
O	0.433343	1.461668	-1.940935
N	-0.557507	-1.467458	0.774770
N	-1.020170	0.400185	-0.553594
C	-2.253875	-3.979389	0.617435
C	-1.010002	-4.813316	0.624725
C	-2.245154	-5.310629	1.305580
C	-2.350144	-2.746659	1.463044
C	-0.165006	-0.473111	0.082874
C	1.295447	-0.208755	0.081022
C	2.233034	-0.984569	-0.601566
C	1.748280	0.854411	0.836594
C	-0.681163	1.350641	-1.478950
C	-1.833397	2.261935	-1.839313
C	3.586577	-0.700645	-0.488306
C	1.779695	-2.121584	-1.469347
C	-2.238341	3.096710	-0.649407
C	3.096387	1.139386	0.941171
C	4.023880	0.361405	0.287473
C	-1.389796	4.099524	-0.184060
C	-3.433535	2.861442	0.022409
C	-1.734700	4.856051	0.925688
C	-3.780072	3.617957	1.134926
C	-2.931614	4.616694	1.589288
H	-2.800814	-3.928326	-0.318783
H	-0.186091	-4.489031	1.247671
H	-0.711669	-5.285177	-0.302779
H	-2.257740	-5.322497	2.389293
H	-2.799078	-6.120521	0.848648
H	-1.793700	-2.865240	2.398409
H	-3.390917	-2.539621	1.720165
H	-1.996251	0.323699	-0.299276
H	-2.678072	1.660422	-2.184177
H	-1.517026	2.894204	-2.668492
H	4.325292	-1.294895	-1.006464
H	5.078146	0.587415	0.375649
H	-0.453537	4.291867	-0.695573
H	-4.101813	2.083100	-0.327875
H	-1.067561	5.634335	1.273737
H	-4.714906	3.425032	1.645763
H	-3.202023	5.208671	2.454240

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	1.332135
F2	C21	1.339107
F3	C21	1.334786
F4	C21	1.338610
F5	C23	1.330383
O6	C13	1.422675
O6	N8	1.366219
O7	C18	1.211561
N8	C14	1.273383
N9	C14	1.378058
N9	C18	1.369152
N9	H37	1.011564
C10	H30	1.085474
C10	C12	1.498606
C10	C13	1.497980
C10	C11	1.497567
C11	H32	1.082552
C11	H31	1.082613
C11	C12	1.495488
C12	H34	1.082379
C12	H33	1.083851
C13	H36	1.091872
C13	H35	1.094805
C14	C15	1.484187
C15	C17	1.380677
C15	C16	1.395308
C16	C20	1.387631
C16	C21	1.500454
C17	C23	1.381861
C18	C19	1.512601
C19	H39	1.089675
C19	C22	1.508875
C19	H38	1.092806
C20	H40	1.080426
C20	C24	1.386008
C22	C26	1.391106
C22	C25	1.393633
C23	C24	1.375798
C24	H41	1.081819
C25	C27	1.386662
C25	H42	1.084077
C26	H43	1.084025
C26	C28	1.389279
C27	H44	1.082561
C27	C29	1.389338
C28	H45	1.082631
C28	C29	1.387012
C29	H46	1.082451

Solvation input


CPCM Dielectric	-0.03120202Eh
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	-1531.67107914	Eh
Nuclear Repulsion	2937.17745465	Eh
Electronic Energy	-4468.84853380	Eh
One Electron Energy	-7944.93828550	Eh
Two Electron Energy	3476.08975170	Eh
Potential Energy	-3057.45962602	Eh
Kinetic Energy	1525.78854688	Eh
Virial Ratio	2.00385540
Dispersion correction	-0.023841075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.50623	30.35130	-1.15493
y	-1.97625	1.98662	0.01037
z	8.38421	-7.89567	0.48854
μ [Debye]			3.18755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67107914	Eh
Final Single Point Energy	-1531.69492022
CPCM Dielectric	-0.03120202	Eh
Nuclear Repulsion	2937.17745465	Eh
Dispersion correction	-0.023841075	Eh

Report data

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