Prallethrin_RS_CONF63_water

Title:	Prallethrin_RS_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445645
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF63_water
O	0.287463	-0.545523	0.646444
O	-1.394074	0.891315	1.001220
O	4.162443	-1.002743	3.101545
C	-3.122420	-1.397146	-0.260317
C	-2.778002	-0.518419	-1.421605
C	-1.674569	-0.988431	-0.472820
C	-3.929958	-0.854521	0.892046
C	-3.416414	-2.848523	-0.554562
C	-3.213936	0.889120	-1.523794
C	-0.960684	-0.097211	0.455681
C	-3.857474	1.429232	-2.565185
C	1.176317	0.156097	1.518090
C	-4.249243	2.876961	-2.548564
C	-4.250271	0.698027	-3.812845
C	1.811728	-0.786003	2.531471
C	2.326672	0.700740	0.712475
C	3.507640	0.326608	1.226241
C	3.294647	-0.546906	2.383280
C	2.075587	1.548056	-0.475393
C	4.875804	0.682257	0.728654
C	5.278326	-0.180983	-0.375521
C	5.588922	-0.897180	-1.289697
H	-2.721323	-1.041270	-2.370021
H	-1.043719	-1.768815	-0.880953
H	-3.817881	0.214099	1.050788
H	-4.988648	-1.043486	0.705335
H	-3.667497	-1.362249	1.821750
H	-2.821073	-3.223573	-1.387727
H	-3.204792	-3.473284	0.315382
H	-4.469261	-2.981234	-0.810899
H	-3.006739	1.538783	-0.682770
H	0.652751	0.977683	2.010176
H	1.595129	-1.830358	2.295443
H	1.482528	-0.605572	3.554732
H	-3.917103	3.383645	-1.642749
H	-3.828248	3.408216	-3.406273
H	-5.334193	2.989048	-2.620282
H	-3.697906	1.079730	-4.675637
H	-4.091282	-0.377335	-3.765075
H	-5.308112	0.863984	-4.030020
H	1.692427	0.941750	-1.299530
H	2.976402	2.049627	-0.824009
H	1.316471	2.301958	-0.260015
H	4.906436	1.724031	0.401890
H	5.601566	0.593061	1.540374
H	5.849584	-1.542611	-2.098092

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	C12	1.429020
O1	C10	1.339868
O2	C10	1.209390
O3	C18	1.215221
C4	C6	1.519368
C4	C7	1.508145
C4	C8	1.509804
C4	C5	1.496454
C5	C6	1.529271
C5	H23	1.084472
C5	C9	1.477040
C6	C10	1.471740
C6	H24	1.083302
C7	H27	1.091340
C7	H26	1.091510
C7	H25	1.086144
C8	H28	1.090531
C8	H30	1.091699
C8	H29	1.091748
C9	C11	1.338042
C9	H31	1.082734
C11	C13	1.499893
C11	C14	1.498535
C12	C16	1.506309
C12	H32	1.091455
C12	C15	1.522577
C13	H35	1.089746
C13	H36	1.093222
C13	H37	1.093080
C14	H39	1.088101
C14	H38	1.093259
C14	H40	1.092581
C15	C18	1.509363
C15	H34	1.089950
C15	H33	1.092383
C16	C17	1.341125
C16	C19	1.480547
C17	C20	1.498650
C17	C18	1.465310
C19	H42	1.088381
C19	H43	1.091335
C19	H41	1.092529
C20	H45	1.092509
C20	H44	1.092248
C20	C21	1.458221
C21	C22	1.202134
C22	H46	1.066784

Solvation input


CPCM Dielectric	-0.03885081Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.16035871	Eh
Nuclear Repulsion	1748.31437746	Eh
Electronic Energy	-2712.47473617	Eh
One Electron Energy	-4781.47871525	Eh
Two Electron Energy	2069.00397909	Eh
Potential Energy	-1923.92457316	Eh
Kinetic Energy	959.76421445	Eh
Virial Ratio	2.00458044
Dispersion correction	-0.020944517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.99794	26.42484	-1.57310
y	3.03524	-2.72929	0.30594
z	-15.97137	14.12699	-1.84437
μ [Debye]			6.21050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16035871	Eh
Final Single Point Energy	-964.18130322
CPCM Dielectric	-0.03885081	Eh
Nuclear Repulsion	1748.31437746	Eh
Dispersion correction	-0.020944517	Eh

Report data

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