cyflufenamid_CONF187_octanol

Title:	cyflufenamid_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402329
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_CONF187_octanol
F	0.911117	0.896347	1.728915
F	1.339927	-1.086792	-2.831535
F	3.378810	-1.756603	-2.932800
F	1.920697	-2.930100	-1.885446
F	3.462438	1.251996	2.499532
O	-1.653190	-1.821070	-0.495711
O	0.980285	2.008246	-1.408194
N	-0.327582	-1.715769	-0.146443
N	-0.616399	0.474824	-0.895678
C	-2.783498	-1.759237	1.644951
C	-3.023066	-2.441375	2.957204
C	-1.835310	-1.546858	2.785397
C	-2.374369	-2.585122	0.463991
C	0.146786	-0.567646	-0.430251
C	1.583779	-0.370183	-0.119468
C	2.622895	-0.916148	-0.872330
C	1.895876	0.354443	1.012417
C	-0.187778	1.726834	-1.246648
C	-1.312580	2.727959	-1.426812
C	3.938937	-0.740324	-0.469434
C	2.316569	-1.676307	-2.128975
C	-2.433695	2.548797	-0.438891
C	3.208616	0.538756	1.405398
C	4.235325	-0.013929	0.673209
C	-2.213931	2.802654	0.914732
C	-3.678281	2.072843	-0.838891
C	-3.215982	2.581232	1.846188
C	-4.684533	1.848960	0.093801
C	-4.455038	2.100927	1.437920
H	-3.445329	-0.930949	1.408851
H	-2.850449	-3.509748	3.011775
H	-3.849121	-2.095075	3.564695
H	-0.856313	-2.006775	2.727866
H	-1.846056	-0.581221	3.274915
H	-3.251434	-2.950449	-0.073713
H	-1.782162	-3.453127	0.772188
H	-1.616299	0.312872	-0.864378
H	-1.684986	2.625444	-2.450829
H	-0.872137	3.722689	-1.350801
H	4.756853	-1.157968	-1.038930
H	5.260828	0.129456	0.987151
H	-1.249621	3.174342	1.241972
H	-3.861878	1.868686	-1.887378
H	-3.030374	2.781125	2.893830
H	-5.646565	1.475012	-0.233029
H	-5.236142	1.923920	2.166159

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	1.332959
F2	C21	1.339757
F3	C21	1.334518
F4	C21	1.337168
F5	C23	1.330513
O6	C13	1.422991
O6	N8	1.374887
O7	C18	1.212296
N8	C14	1.274268
N9	C18	1.369096
N9	C14	1.373251
N9	H37	1.013414
C10	C12	1.498260
C10	C11	1.498237
C10	C13	1.498045
C10	H30	1.086197
C11	H31	1.083603
C11	H32	1.082283
C11	C12	1.496811
C12	H34	1.082681
C12	H33	1.083175
C13	H36	1.095047
C13	H35	1.091711
C14	C15	1.483417
C15	C16	1.394504
C15	C17	1.379729
C16	C20	1.387518
C16	C21	1.500278
C17	C23	1.382639
C18	C19	1.516539
C19	H39	1.090530
C19	H38	1.094443
C19	C22	1.504987
C20	C24	1.386048
C20	H40	1.080620
C22	C26	1.391232
C22	C25	1.394645
C23	C24	1.376842
C24	H41	1.082024
C25	C27	1.385909
C25	H42	1.084035
C26	C28	1.390173
C26	H43	1.083842
C27	H44	1.082572
C27	C29	1.390193
C28	C29	1.386655
C28	H45	1.082664
C29	H46	1.082491

Solvation input


CPCM Dielectric	-0.02989627Eh
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	-1531.66880385	Eh
Nuclear Repulsion	2989.72490821	Eh
Electronic Energy	-4521.39371206	Eh
One Electron Energy	-8049.51484823	Eh
Two Electron Energy	3528.12113617	Eh
Potential Energy	-3057.45332240	Eh
Kinetic Energy	1525.78451855	Eh
Virial Ratio	2.00385656
Dispersion correction	-0.026418685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.54723	38.21629	-1.33094
y	4.64522	-4.35534	0.28989
z	16.64710	-15.87655	0.77055
μ [Debye]			3.97789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66880385	Eh
Final Single Point Energy	-1531.69522253
CPCM Dielectric	-0.02989627	Eh
Nuclear Repulsion	2989.72490821	Eh
Dispersion correction	-0.026418685	Eh

Report data

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