Fenpropathrin_CONF105_octanol

Title:	Fenpropathrin_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459482
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF105_octanol
O	0.697417	1.326409	0.407870
O	0.853128	2.909694	-1.162298
O	-2.427093	-2.795255	-0.599196
N	-1.154793	1.310838	3.147753
C	3.683041	1.739370	-1.790389
C	3.961779	2.508756	-0.538322
C	2.763494	1.555193	-0.589065
C	3.217521	2.444108	-3.044317
C	4.533801	0.535474	-2.138586
C	5.093401	2.089325	0.374071
C	3.744514	4.002913	-0.483862
C	1.376090	2.030383	-0.526009
C	-0.675639	1.638499	0.599390
C	-1.566074	0.746567	-0.230495
C	-0.929724	1.449902	2.030051
C	-1.561658	-0.625235	0.000091
C	-2.363592	1.294906	-1.223952
C	-2.389557	-1.442243	-0.754726
C	-3.172036	0.461158	-1.985317
C	-3.195836	-0.902864	-1.751166
C	-2.245662	-3.359668	0.636577
C	-2.879749	-2.867721	1.771440
C	-1.447390	-4.491919	0.704345
C	-2.695386	-3.517201	2.983083
C	-1.282801	-5.138720	1.921246
C	-1.898579	-4.651621	3.065428
H	2.914605	0.632181	-0.040136
H	2.677168	3.369805	-2.876852
H	4.087550	2.683840	-3.659639
H	2.574126	1.790191	-3.635981
H	5.471674	0.847897	-2.603127
H	4.779686	-0.087242	-1.280440
H	4.009452	-0.098888	-2.856259
H	4.929688	2.474980	1.382303
H	5.206859	1.010200	0.457192
H	6.042283	2.496881	0.017996
H	2.929429	4.368864	-1.101248
H	3.542430	4.317786	0.542028
H	4.653057	4.516122	-0.806670
H	-0.880464	2.689019	0.373172
H	-0.923862	-1.048718	0.767575
H	-2.359376	2.362708	-1.401279
H	-3.799002	0.879201	-2.761718
H	-3.836213	-1.552318	-2.334763
H	-3.513842	-1.991273	1.718838
H	-0.964281	-4.866050	-0.189733
H	-3.186119	-3.132988	3.868120
H	-0.662006	-6.023937	1.972356
H	-1.762146	-5.153177	4.014462

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.421043
O1	C12	1.352149
O2	C12	1.204799
O3	C18	1.362439
O3	C21	1.370625
N4	C15	1.148587
C5	C7	1.524030
C5	C9	1.514727
C5	C8	1.511853
C5	C6	1.495768
C6	C10	1.512928
C6	C11	1.510852
C6	C7	1.532235
C7	C12	1.467880
C7	H27	1.084485
C8	H29	1.092265
C8	H28	1.084869
C8	H30	1.091618
C9	H31	1.092251
C9	H32	1.088416
C9	H33	1.091976
C10	H36	1.092368
C10	H34	1.091817
C10	H35	1.088252
C11	H39	1.092263
C11	H38	1.091986
C11	H37	1.086024
C13	C14	1.509015
C13	C15	1.465237
C13	H40	1.093947
C14	C16	1.391054
C14	C17	1.386963
C16	C18	1.386603
C16	H41	1.084045
C17	C19	1.388666
C17	H42	1.082434
C18	C20	1.390650
C19	H43	1.081963
C19	C20	1.384178
C20	H44	1.082801
C21	C22	1.389961
C21	C23	1.387019
C22	C24	1.387045
C22	H45	1.083052
C23	H46	1.082933
C23	C25	1.387908
C24	C26	1.388737
C24	H47	1.082464
C25	C26	1.387660
C25	H48	1.082408
C26	H49	1.082053

Solvation input


CPCM Dielectric	-0.02705667Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.69662719	Eh
Nuclear Repulsion	2216.39012101	Eh
Electronic Energy	-3349.08674820	Eh
One Electron Energy	-5941.88524322	Eh
Two Electron Energy	2592.79849502	Eh
Potential Energy	-2260.35448594	Eh
Kinetic Energy	1127.65785875	Eh
Virial Ratio	2.00446835
Dispersion correction	-0.023479013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.76230	-28.75875	1.00355
y	9.99383	-10.26260	-0.26877
z	-9.80754	8.72235	-1.08519
μ [Debye]			3.81861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.69662719	Eh
Final Single Point Energy	-1132.7201062
CPCM Dielectric	-0.02705667	Eh
Nuclear Repulsion	2216.39012101	Eh
Dispersion correction	-0.023479013	Eh

Report data

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