Prallethrin_RR_CONF80_water

Title:	Prallethrin_RR_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405659
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_RR_CONF80_water
O	0.170365	-1.487887	-0.659271
O	0.175778	0.579762	0.195712
O	3.867097	1.008347	-2.226434
C	-2.453689	-0.552379	1.572518
C	-2.783320	0.429425	0.503337
C	-1.838017	-0.716667	0.187587
C	-1.606674	-0.101994	2.737475
C	-3.461031	-1.611281	1.948335
C	-4.111314	0.502539	-0.155103
C	-0.417906	-0.440442	-0.071794
C	-4.344422	1.130020	-1.311235
C	1.554942	-1.422899	-0.999343
C	-5.719646	1.203631	-1.899638
C	-3.272449	1.804610	-2.110024
C	1.925620	-0.442692	-2.107098
C	2.461582	-1.077427	0.153097
C	3.397065	-0.187634	-0.211678
C	3.168464	0.241881	-1.590987
C	2.308640	-1.731535	1.473563
C	4.507191	0.351663	0.639415
C	3.998097	1.202697	1.708650
C	3.552094	1.884794	2.592337
H	-2.273093	1.383230	0.608208
H	-2.248661	-1.536493	-0.390418
H	-0.936865	0.718573	2.489544
H	-1.006155	-0.925385	3.129290
H	-2.254890	0.243647	3.545298
H	-2.959611	-2.465031	2.407182
H	-4.022286	-1.982610	1.091225
H	-4.177533	-1.221304	2.673890
H	-4.946255	0.032475	0.356118
H	1.777108	-2.445923	-1.310259
H	1.151160	0.303211	-2.295936
H	2.125708	-0.940580	-3.056372
H	-5.744639	0.750220	-2.893789
H	-6.460730	0.700266	-1.279143
H	-6.035453	2.242223	-2.027714
H	-2.274483	1.670544	-1.695965
H	-3.261973	1.423694	-3.134052
H	-3.463379	2.878078	-2.185193
H	3.238322	-1.726181	2.040205
H	1.971469	-2.762253	1.367603
H	1.559194	-1.208960	2.073464
H	5.081315	-0.468018	1.079412
H	5.208136	0.919522	0.024161
H	3.144334	2.482610	3.376301

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	C10	1.337286
O1	C12	1.427209
O2	C10	1.210304
O3	C18	1.216286
C4	C5	1.488537
C4	C8	1.509056
C4	C6	1.524492
C4	C7	1.509108
C5	C9	1.484068
C5	H23	1.086772
C5	C6	1.518823
C6	H24	1.083897
C6	C10	1.469794
C7	H25	1.087862
C7	H27	1.091893
C7	H26	1.091840
C8	H30	1.091736
C8	H28	1.091261
C8	H29	1.089738
C9	C11	1.335931
C9	H31	1.086017
C11	C13	1.497624
C11	C14	1.497418
C12	C16	1.506474
C12	H32	1.092064
C12	C15	1.524903
C13	H36	1.089769
C13	H37	1.093074
C13	H35	1.092951
C14	H40	1.092904
C14	H39	1.092630
C14	H38	1.088740
C15	H34	1.090435
C15	H33	1.091705
C15	C18	1.509858
C16	C19	1.481512
C16	C17	1.341611
C17	C18	1.462612
C17	C20	1.499193
C19	H41	1.088770
C19	H43	1.092994
C19	H42	1.089629
C20	C21	1.458321
C20	H45	1.091936
C20	H44	1.093203
C21	C22	1.202114
C22	H46	1.066889

Solvation input


CPCM Dielectric	-0.04222913Eh
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	-964.16016432	Eh
Nuclear Repulsion	1806.82835447	Eh
Electronic Energy	-2770.98851878	Eh
One Electron Energy	-4899.11528901	Eh
Two Electron Energy	2128.12677023	Eh
Potential Energy	-1923.93742057	Eh
Kinetic Energy	959.77725625	Eh
Virial Ratio	2.00456659
Dispersion correction	-0.023173934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.29469	23.56544	-1.72926
y	-2.20798	-0.29768	-2.50566
z	5.60151	-4.76198	0.83953
μ [Debye]			8.02720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16016432	Eh
Final Single Point Energy	-964.18333825
CPCM Dielectric	-0.04222913	Eh
Nuclear Repulsion	1806.82835447	Eh
Dispersion correction	-0.023173934	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License