Fluacrypyrim_CONF166_octanol

Title:	Fluacrypyrim_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344756
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_CONF166_octanol
F	-5.127987	-1.599383	-1.361147
F	-4.224063	-3.430403	-0.681719
F	-4.905228	-1.971210	0.745234
O	0.431405	-1.864345	-1.292833
O	-1.792778	1.738144	0.253969
O	4.561748	0.155824	-1.484068
O	1.472493	2.348930	1.192192
O	4.167885	2.311513	-1.916169
N	-0.679452	-0.042629	-0.471420
N	-3.001028	-0.171827	-0.070391
C	2.224435	-1.133735	0.170811
C	2.892790	-0.014106	0.674059
C	1.661525	-1.140681	-1.224402
C	2.111143	-2.274509	0.962017
C	-3.003725	2.432049	0.639169
C	3.416782	-0.059585	1.965474
C	3.039823	1.231642	-0.114851
C	2.633224	-2.306500	2.244975
C	3.288122	-1.193224	2.751164
C	-0.679842	-1.291352	-0.869128
C	-2.781928	3.896647	0.331484
C	-3.298960	2.183256	2.103523
C	-1.851691	0.467935	-0.097842
C	-1.842109	-2.084277	-0.888576
C	-2.970490	-1.441503	-0.468104
C	3.958813	1.317865	-1.253106
C	2.342509	2.338761	0.199372
C	-4.314154	-2.122993	-0.439885
C	5.488336	0.094662	-2.564764
C	0.870859	3.603112	1.495752
H	1.526091	-0.131280	-1.614046
H	2.323891	-1.678185	-1.903710
H	1.605127	-3.151788	0.578115
H	-3.827575	2.058740	0.028112
H	3.935904	0.807481	2.355153
H	2.531452	-3.201291	2.845562
H	3.700096	-1.208104	3.751977
H	-2.003751	4.334549	0.957924
H	-3.705367	4.444853	0.520218
H	-2.516260	4.051371	-0.714947
H	-4.204066	2.720471	2.389917
H	-2.484996	2.540085	2.737346
H	-3.464864	1.126758	2.313842
H	-1.815508	-3.113006	-1.214864
H	2.469931	3.260644	-0.364148
H	6.330725	0.769835	-2.411117
H	5.853009	-0.928992	-2.586861
H	5.011873	0.323511	-3.518673
H	0.171317	3.427959	2.308874
H	0.335393	4.004664	0.634321
H	1.619704	4.326583	1.823884

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	1.336119
F2	C28	1.332637
F3	C28	1.333009
O4	C20	1.320120
O4	C13	1.428834
O5	C15	1.447852
O5	C23	1.319346
O6	C26	1.329366
O6	C29	1.424854
O7	C30	1.423757
O7	C27	1.320122
O8	C26	1.212724
N9	C23	1.332059
N9	C20	1.310527
N10	C23	1.315684
N10	C25	1.330859
C11	C12	1.397686
C11	C14	1.392913
C11	C13	1.504505
C12	C17	1.481852
C12	C16	1.394413
C13	H31	1.090438
C13	H32	1.090458
C14	C18	1.385487
C14	H33	1.083075
C15	C22	1.514396
C15	C21	1.512915
C15	H34	1.091549
C16	C19	1.385280
C16	H35	1.083116
C17	C27	1.345621
C17	C26	1.465470
C18	C19	1.387264
C18	H36	1.082457
C19	H37	1.082391
C20	C24	1.407115
C21	H40	1.090659
C21	H39	1.090362
C21	H38	1.090754
C22	H43	1.089929
C22	H42	1.091602
C22	H41	1.090797
C24	H44	1.079562
C24	C25	1.364990
C25	C28	1.506870
C27	H45	1.087961
C29	H48	1.090565
C29	H46	1.090452
C29	H47	1.086896
C30	H51	1.091719
C30	H49	1.086833
C30	H50	1.090886

Solvation input


CPCM Dielectric	-0.03558241Eh
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	-1560.13920590	Eh
Nuclear Repulsion	3101.81761524	Eh
Electronic Energy	-4661.95682114	Eh
One Electron Energy	-8308.10399582	Eh
Two Electron Energy	3646.14717468	Eh
Potential Energy	-3114.13839438	Eh
Kinetic Energy	1553.99918848	Eh
Virial Ratio	2.00395111
Dispersion correction	-0.027057418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.24744	-25.84484	0.40260
y	30.04354	-29.40987	0.63368
z	9.82535	-9.24745	0.57789
μ [Debye]			2.40814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.1392059	Eh
Final Single Point Energy	-1560.16626332
CPCM Dielectric	-0.03558241	Eh
Nuclear Repulsion	3101.81761524	Eh
Dispersion correction	-0.027057418	Eh

Report data

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