Fluacrypyrim_CONF49_octanol

Title:	Fluacrypyrim_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344732
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_CONF49_octanol
F	-2.935418	-3.305041	-0.110511
F	-3.849233	-1.704091	0.997898
F	-4.330079	-1.981918	-1.080007
O	1.090257	-0.922140	-1.759839
O	-1.836807	2.338112	-0.714332
O	-0.024282	-0.423152	2.069571
O	2.227735	2.442270	0.396102
O	1.482300	-2.012437	1.629413
N	-0.416660	0.738636	-1.295253
N	-2.547127	0.183368	-0.455794
C	3.308393	-0.293296	-1.099098
C	3.202420	-0.209878	0.295021
C	2.144751	0.025002	-1.994098
C	4.514722	-0.686924	-1.668743
C	-3.061590	2.816965	-0.113513
C	4.303854	-0.537904	1.079000
C	1.938739	0.201385	0.952683
C	5.611504	-0.998348	-0.878163
C	5.503622	-0.927960	0.501681
C	-0.107775	-0.532916	-1.372347
C	-3.232601	4.240177	-0.596310
C	-2.971203	2.723155	1.396747
C	-1.619181	1.041216	-0.818082
C	-1.018818	-1.551761	-1.031953
C	-2.226520	-1.101667	-0.581805
C	1.136856	-0.852643	1.576150
C	1.521646	1.480121	0.964610
C	-3.336996	-2.037490	-0.187246
C	-0.858382	-1.383078	2.711421
C	1.650892	3.744878	0.421815
H	1.785330	1.042518	-1.852464
H	2.433273	-0.081561	-3.040279
H	4.595402	-0.757319	-2.747016
H	-3.892083	2.206927	-0.474442
H	4.221710	-0.478885	2.157355
H	6.541601	-1.303715	-1.339871
H	6.349230	-1.176560	1.129803
H	-2.413021	4.879666	-0.263758
H	-4.159137	4.650190	-0.195461
H	-3.291997	4.290679	-1.684059
H	-2.828848	1.697317	1.736788
H	-3.896604	3.088017	1.842402
H	-2.151462	3.332524	1.780841
H	-0.750178	-2.594624	-1.109343
H	0.594717	1.775563	1.448149
H	-0.383085	-1.789624	3.604540
H	-1.758362	-0.848978	3.002615
H	-1.123179	-2.203610	2.045970
H	0.704446	3.765562	-0.120941
H	2.356122	4.411872	-0.067107
H	1.490514	4.085640	1.446080

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	1.331855
F2	C28	1.333457
F3	C28	1.336534
O4	C20	1.317925
O4	C13	1.436632
O5	C23	1.319115
O5	C15	1.445814
O6	C26	1.332730
O6	C29	1.424483
O7	C27	1.321928
O7	C30	1.424850
O8	C26	1.211318
N9	C20	1.310800
N9	C23	1.328647
N10	C25	1.330407
N10	C23	1.314625
C11	C12	1.400627
C11	C13	1.502132
C11	C14	1.390923
C12	C17	1.482750
C12	C16	1.391180
C13	H31	1.088385
C13	H32	1.090456
C14	H33	1.083576
C14	C18	1.387419
C15	C22	1.515868
C15	C21	1.512571
C15	H34	1.091849
C16	H35	1.083088
C16	C19	1.387402
C17	C27	1.345093
C17	C26	1.463797
C18	C19	1.385844
C18	H36	1.082360
C19	H37	1.082309
C20	C24	1.408514
C21	H39	1.089614
C21	H38	1.091443
C21	H40	1.090539
C22	H43	1.091253
C22	H41	1.090063
C22	H42	1.090000
C24	C25	1.365197
C24	H44	1.079685
C25	C28	1.504858
C27	H45	1.086413
C29	H48	1.089135
C29	H46	1.090343
C29	H47	1.086288
C30	H51	1.091311
C30	H50	1.086865
C30	H49	1.091225

Solvation input


CPCM Dielectric	-0.03485477Eh
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	-1560.13726188	Eh
Nuclear Repulsion	3253.12190012	Eh
Electronic Energy	-4813.25916199	Eh
One Electron Energy	-8610.29369007	Eh
Two Electron Energy	3797.03452808	Eh
Potential Energy	-3114.16307966	Eh
Kinetic Energy	1554.02581778	Eh
Virial Ratio	2.00393265
Dispersion correction	-0.031872187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.64190	-14.78142	-0.13952
y	33.04222	-30.32334	2.71888
z	7.04955	-6.93766	0.11188
μ [Debye]			6.92578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13726188	Eh
Final Single Point Energy	-1560.16913406
CPCM Dielectric	-0.03485477	Eh
Nuclear Repulsion	3253.12190012	Eh
Dispersion correction	-0.031872187	Eh

Report data

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