fluindapyr_CONF7_octanol

Title:	fluindapyr_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422596
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_CONF7_octanol
F	4.814726	1.965203	-0.014040
F	-1.763121	-2.272915	0.383152
F	-2.240661	-1.858397	-1.703846
O	-1.626664	2.487954	-0.459898
N	-0.532013	0.537537	-0.050557
N	-5.088883	0.508131	0.453652
N	-4.730131	-0.738689	0.191081
C	4.020299	-0.897841	0.437940
C	2.965012	-1.972425	0.799851
C	1.612217	-1.517829	0.228075
C	3.143553	0.305332	0.165683
C	1.795185	-0.024819	0.107757
C	4.975006	-0.682653	1.613094
C	4.826053	-1.277645	-0.807994
C	1.288535	-2.151293	-1.126235
C	0.810792	0.949598	-0.090668
C	3.513557	1.619716	-0.037566
C	1.220688	2.270587	-0.284168
C	2.569640	2.597474	-0.265962
C	-1.646984	1.295867	-0.196130
C	-2.947777	0.628531	0.014201
C	-3.440725	-0.694759	-0.072155
C	-4.068461	1.362679	0.351635
C	-2.793514	-1.968215	-0.466164
C	-6.459761	0.809503	0.792726
H	2.885541	-2.040759	1.887224
H	3.252326	-2.963244	0.441414
H	0.816197	-1.777283	0.932396
H	5.775027	0.019132	1.378255
H	4.447315	-0.310299	2.493037
H	5.445589	-1.629111	1.888483
H	5.403533	-2.186705	-0.626642
H	4.186847	-1.460077	-1.672293
H	5.531388	-0.491379	-1.081607
H	2.093211	-1.988834	-1.843859
H	0.380385	-1.744371	-1.569376
H	1.147647	-3.228223	-1.022522
H	0.505266	3.058096	-0.445560
H	2.875268	3.624318	-0.420439
H	-0.669871	-0.405441	0.275821
H	-4.183429	2.419000	0.532334
H	-3.496460	-2.800934	-0.460080
H	-6.749241	0.274621	1.694495
H	-6.553745	1.876940	0.966990
H	-7.117930	0.523145	-0.024654

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	1.346460
F2	C24	1.369631
F3	C24	1.359986
O4	C20	1.221089
N5	C16	1.405179
N5	C20	1.356251
N5	H40	1.007341
N6	N7	1.323709
N6	C25	1.443988
N6	C23	1.334886
N7	C22	1.316735
C8	C13	1.529300
C8	C9	1.548981
C8	C14	1.531614
C8	C11	1.513418
C9	C10	1.537413
C9	H27	1.092130
C9	H26	1.092413
C10	C15	1.529772
C10	C12	1.508984
C10	H28	1.094090
C11	C12	1.389407
C11	C17	1.380514
C12	C16	1.399246
C13	H30	1.091515
C13	H29	1.089810
C13	H31	1.092278
C14	H33	1.090357
C14	H32	1.092136
C14	H34	1.091135
C15	H37	1.091047
C15	H35	1.090358
C15	H36	1.089356
C16	C18	1.396592
C17	C19	1.378098
C18	C19	1.388113
C18	H38	1.076126
C19	H39	1.082442
C20	C21	1.477037
C21	C23	1.381582
C21	C22	1.414762
C22	C24	1.481828
C23	H41	1.077814
C24	H42	1.089767
C25	H45	1.087795
C25	H44	1.085644
C25	H43	1.087697

Solvation input


CPCM Dielectric	-0.02554605Eh
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	-1237.14576953	Eh
Nuclear Repulsion	2290.97855445	Eh
Electronic Energy	-3528.12432399	Eh
One Electron Energy	-6246.13187249	Eh
Two Electron Energy	2718.00754851	Eh
Potential Energy	-2469.28739687	Eh
Kinetic Energy	1232.14162734	Eh
Virial Ratio	2.00406134
Dispersion correction	-0.023905245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.28143	-16.50345	-2.22202
y	-8.46699	7.47799	-0.98900
z	4.67301	-3.52779	1.14522
μ [Debye]			6.83315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.14576953	Eh
Final Single Point Energy	-1237.16967478
CPCM Dielectric	-0.02554605	Eh
Nuclear Repulsion	2290.97855445	Eh
Dispersion correction	-0.023905245	Eh

Report data

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