cyflufenamid_CONF307_octanol

Title:	cyflufenamid_CONF307_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402295
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_CONF307_octanol
F	1.260853	1.759137	1.409950
F	1.840067	-3.182133	-0.669977
F	1.101264	-1.783655	-2.134394
F	3.120434	-2.493462	-2.244747
F	3.873954	2.250685	1.683998
O	-1.498313	-1.630124	0.628535
O	0.800674	1.562529	-1.903457
N	-0.151434	-1.441865	0.695490
N	-0.638627	0.507580	-0.503579
C	-3.319943	-3.030659	1.142875
C	-3.677639	-3.775986	-0.106373
C	-3.797699	-4.447777	1.224708
C	-1.880987	-2.747576	1.426795
C	0.225120	-0.394190	0.078883
C	1.683324	-0.133516	0.094795
C	2.619912	-0.956220	-0.534534
C	2.139481	0.945855	0.824767
C	-0.308600	1.463818	-1.424052
C	-1.457204	2.371654	-1.815683
C	3.976161	-0.701583	-0.386731
C	2.168443	-2.105015	-1.391776
C	-2.346961	2.758248	-0.665620
C	3.490478	1.200670	0.962235
C	4.417004	0.374300	0.367792
C	-1.888213	3.654590	0.298660
C	-3.615903	2.206012	-0.519476
C	-2.682635	3.990434	1.383754
C	-4.411364	2.536966	0.570946
C	-3.946810	3.430154	1.524208
H	-4.016925	-2.267854	1.473748
H	-2.870156	-4.082609	-0.760439
H	-4.585967	-3.494632	-0.623178
H	-3.075934	-5.215064	1.476965
H	-4.787695	-4.622726	1.624842
H	-1.259872	-3.612170	1.171475
H	-1.722165	-2.518083	2.485511
H	-1.608236	0.440491	-0.219072
H	-2.034867	1.851738	-2.586221
H	-1.022243	3.252595	-2.288442
H	4.715542	-1.330722	-0.861030
H	5.474042	0.573806	0.482857
H	-0.902731	4.094867	0.197439
H	-3.985264	1.508754	-1.262622
H	-2.314952	4.689638	2.123921
H	-5.395116	2.096330	0.671505
H	-4.565581	3.690483	2.373444

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	1.332612
F2	C21	1.337538
F3	C21	1.339263
F4	C21	1.335941
F5	C23	1.330612
O6	C13	1.425608
O6	N8	1.361619
O7	C18	1.212461
N8	C14	1.272643
N9	C18	1.367691
N9	C14	1.377864
N9	H37	1.012713
C10	C12	1.497722
C10	C11	1.498025
C10	H30	1.084957
C10	C13	1.493767
C11	C12	1.495826
C11	H32	1.082269
C11	H31	1.083443
C12	H33	1.083193
C12	H34	1.082038
C13	H36	1.094884
C13	H35	1.094758
C14	C15	1.481406
C15	C16	1.396458
C15	C17	1.380572
C16	C20	1.387839
C16	C21	1.502803
C17	C23	1.381673
C18	C19	1.515530
C19	H39	1.090298
C19	C22	1.504582
C19	H38	1.094411
C20	C24	1.386063
C20	H40	1.080490
C22	C25	1.394172
C22	C26	1.391595
C23	C24	1.376481
C24	H41	1.081837
C25	C27	1.386119
C25	H42	1.084096
C26	C28	1.389715
C26	H43	1.083911
C27	C29	1.389885
C27	H44	1.082554
C28	C29	1.386472
C28	H45	1.082608
C29	H46	1.082520

Solvation input


CPCM Dielectric	-0.03014161Eh
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	-1531.67162663	Eh
Nuclear Repulsion	2910.91197380	Eh
Electronic Energy	-4442.58360043	Eh
One Electron Energy	-7892.05726430	Eh
Two Electron Energy	3449.47366387	Eh
Potential Energy	-3057.46587574	Eh
Kinetic Energy	1525.79424911	Eh
Virial Ratio	2.00385201
Dispersion correction	-0.022831397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.37813	41.06889	-1.30924
y	-1.31379	1.39527	0.08148
z	7.28321	-6.58407	0.69914
μ [Debye]			3.77826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67162663	Eh
Final Single Point Energy	-1531.69445803
CPCM Dielectric	-0.03014161	Eh
Nuclear Repulsion	2910.9119738	Eh
Dispersion correction	-0.022831397	Eh

Report data

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