fluindapyr_CONF65_octanol

Title:	fluindapyr_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422598
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
fluindapyr_CONF65_octanol
F	4.913708	1.834062	-0.193743
F	-3.349532	-0.221444	-2.820028
F	-4.282257	1.614817	-2.096866
O	-1.408065	1.446145	-1.211057
N	-0.346036	0.274708	0.421182
N	-4.244958	-0.951119	1.354838
N	-4.816774	-0.712049	0.183524
C	4.274598	-0.981363	0.674650
C	3.302106	-2.008994	1.305884
C	1.874325	-1.658267	0.849822
C	3.338542	0.166555	0.362979
C	2.004148	-0.203249	0.475766
C	5.376233	-0.614324	1.668260
C	4.907686	-1.514428	-0.614501
C	1.370107	-2.511684	-0.313811
C	0.975118	0.703580	0.226277
C	3.631636	1.453219	-0.043396
C	1.303302	2.003247	-0.154128
C	2.633183	2.372689	-0.297298
C	-1.443887	0.659546	-0.283356
C	-2.697363	0.037241	0.169642
C	-3.903981	-0.108899	-0.547624
C	-2.978911	-0.523222	1.399701
C	-4.263844	0.264456	-1.939386
C	-4.989070	-1.569859	2.428931
H	3.356405	-1.926018	2.393972
H	3.577591	-3.035594	1.054297
H	1.181482	-1.791490	1.688252
H	6.117931	0.059114	1.238692
H	4.967317	-0.140017	2.562233
H	5.904956	-1.515574	1.987078
H	4.157480	-1.816243	-1.346474
H	5.543754	-0.763712	-1.086899
H	5.531196	-2.385686	-0.402015
H	2.026595	-2.441283	-1.181627
H	0.371375	-2.213971	-0.637040
H	1.316711	-3.561419	-0.020799
H	0.537314	2.743105	-0.329258
H	2.885573	3.382131	-0.595555
H	-0.458158	-0.488403	1.069918
H	-2.385459	-0.623418	2.295419
H	-5.246993	-0.126300	-2.206510
H	-5.908958	-1.976899	2.021385
H	-4.407590	-2.377116	2.867702
H	-5.230377	-0.840060	3.199634

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	1.345866
F2	C24	1.359263
F3	C24	1.359637
O4	C20	1.216820
N5	C16	1.402629
N5	C20	1.360055
N5	H40	1.007853
N6	C23	1.337155
N6	N7	1.325181
N6	C25	1.445758
N7	C22	1.315887
C8	C11	1.513623
C8	C13	1.528260
C8	C9	1.549265
C8	C14	1.531949
C9	H26	1.092597
C9	C10	1.539338
C9	H27	1.092289
C10	C15	1.528594
C10	C12	1.507929
C10	H28	1.095785
C11	C12	1.389274
C11	C17	1.380778
C12	C16	1.394090
C13	H29	1.090029
C13	H30	1.091498
C13	H31	1.092449
C14	H32	1.090727
C14	H34	1.092248
C14	H33	1.091475
C15	H37	1.091169
C15	H35	1.090430
C15	H36	1.091135
C16	C18	1.393394
C17	C19	1.380869
C18	C19	1.387649
C18	H38	1.079258
C19	H39	1.082419
C20	C21	1.470943
C21	C22	1.411295
C21	C23	1.380736
C22	C24	1.485226
C23	H41	1.079136
C24	H42	1.091159
C25	H44	1.087338
C25	H45	1.088494
C25	H43	1.085343

Solvation input


CPCM Dielectric	-0.03823844Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1237.14482289	Eh
Nuclear Repulsion	2248.16603440	Eh
Electronic Energy	-3485.31085729	Eh
One Electron Energy	-6160.63082995	Eh
Two Electron Energy	2675.31997266	Eh
Potential Energy	-2469.30417509	Eh
Kinetic Energy	1232.15935220	Eh
Virial Ratio	2.00404612
Dispersion correction	-0.022610110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.04637	-25.55380	-0.50744
y	-23.21644	20.44516	-2.77129
z	18.84856	-15.11730	3.73125
μ [Debye]			11.88403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.14482289	Eh
Final Single Point Energy	-1237.167433
CPCM Dielectric	-0.03823844	Eh
Nuclear Repulsion	2248.1660344	Eh
Dispersion correction	-0.022610110	Eh

Report data

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