Fluacrypyrim_CONF84_octanol

Title:	Fluacrypyrim_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344722
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF84_octanol
F	-3.791690	-0.155618	1.555141
F	-4.731986	-0.345646	-0.368333
F	-3.836970	-2.064800	0.564525
O	0.763127	-1.694189	-1.248777
O	-0.968792	2.430422	-1.685271
O	2.954202	-2.818394	0.808004
O	0.411881	0.930913	1.833774
O	1.019345	-3.131335	1.876829
N	-0.121246	0.393811	-1.487516
N	-2.293042	0.855667	-0.688543
C	2.745965	-0.231769	-0.942806
C	2.640443	-0.123367	0.449158
C	1.995011	-1.228254	-1.788586
C	3.641528	0.590228	-1.622520
C	-1.997685	3.431465	-1.518815
C	3.432035	0.817913	1.109986
C	1.695162	-0.931068	1.255554
C	4.430444	1.509779	-0.952566
C	4.322216	1.627634	0.425147
C	-0.235902	-0.846572	-1.085946
C	-1.672583	4.520517	-2.518476
C	-2.016685	3.944507	-0.093058
C	-1.159118	1.197378	-1.262035
C	-1.395587	-1.342011	-0.461867
C	-2.388019	-0.416233	-0.304681
C	1.823322	-2.387057	1.355939
C	0.666129	-0.365773	1.912591
C	-3.696213	-0.755854	0.362935
C	3.198183	-4.221840	0.822339
C	-0.609651	1.425506	2.692745
H	1.828573	-0.811830	-2.784593
H	2.587896	-2.135300	-1.913791
H	3.715885	0.511261	-2.701245
H	-2.964347	2.985905	-1.765389
H	3.353559	0.904403	2.186750
H	5.118408	2.136042	-1.505702
H	4.926352	2.345775	0.964317
H	-1.658318	4.137529	-3.539398
H	-0.706852	4.983692	-2.308490
H	-2.433691	5.299305	-2.468655
H	-2.278188	3.164035	0.620449
H	-2.764631	4.733198	-0.002231
H	-1.050294	4.368061	0.186516
H	-1.465926	-2.369607	-0.137749
H	-0.004416	-0.967032	2.522588
H	4.150016	-4.364410	0.317102
H	3.275303	-4.606470	1.839882
H	2.424129	-4.772141	0.286639
H	-0.722858	2.483699	2.472444
H	-0.329499	1.310470	3.741623
H	-1.559165	0.918497	2.517552

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	C28	1.338191
F2	C28	1.332610
F3	C28	1.331837
O4	C13	1.423386
O4	C20	1.320238
O5	C15	1.445135
O5	C23	1.317479
O6	C29	1.424568
O6	C26	1.328598
O7	C27	1.323725
O7	C30	1.423370
O8	C26	1.213118
N9	C23	1.331818
N9	C20	1.308799
N10	C25	1.331954
N10	C23	1.315843
C11	C12	1.400161
C11	C14	1.392739
C11	C13	1.507401
C12	C16	1.396180
C12	C17	1.481962
C13	H31	1.092310
C13	H32	1.090835
C14	H33	1.084164
C14	C18	1.384486
C15	C22	1.515373
C15	C21	1.513621
C15	H34	1.092592
C16	H35	1.083079
C16	C19	1.384585
C17	C26	1.465062
C17	C27	1.345424
C18	C19	1.386974
C18	H36	1.082340
C19	H37	1.082317
C20	C24	1.407055
C21	H38	1.090488
C21	H40	1.090082
C21	H39	1.091449
C22	H43	1.091545
C22	H42	1.090737
C22	H41	1.089317
C24	H44	1.079793
C24	C25	1.366270
C25	C28	1.507456
C27	H45	1.087768
C29	H47	1.090542
C29	H46	1.087004
C29	H48	1.090397
C30	H49	1.086794
C30	H50	1.091725
C30	H51	1.090563

Solvation input


CPCM Dielectric	-0.03479201Eh
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	-1560.13647051	Eh
Nuclear Repulsion	3253.48131366	Eh
Electronic Energy	-4813.61778416	Eh
One Electron Energy	-8611.43508844	Eh
Two Electron Energy	3797.81730428	Eh
Potential Energy	-3114.13696691	Eh
Kinetic Energy	1554.00049640	Eh
Virial Ratio	2.00394850
Dispersion correction	-0.030707805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.23266	-23.47344	0.75922
y	21.51134	-20.58283	0.92851
z	-3.01782	2.84642	-0.17140
μ [Debye]			3.07959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13647051	Eh
Final Single Point Energy	-1560.16717831
CPCM Dielectric	-0.03479201	Eh
Nuclear Repulsion	3253.48131366	Eh
Dispersion correction	-0.030707805	Eh

Report data

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