Prallethrin_RR_CONF66_water

Title:	Prallethrin_RR_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416625
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_CONF66_water
O	0.492942	0.015182	0.228916
O	-0.804075	-1.182175	1.597430
O	4.574581	-2.132300	0.361821
C	-2.704222	-1.202408	-0.909979
C	-3.190870	-0.179410	0.069602
C	-1.736837	-0.163966	-0.362249
C	-2.622821	-2.641516	-0.464508
C	-3.060206	-1.058833	-2.369906
C	-4.055330	0.951268	-0.328673
C	-0.677683	-0.511554	0.597768
C	-5.228253	1.284506	0.219541
C	1.628560	-0.227976	1.063073
C	-5.999881	2.469173	-0.279874
C	-5.884674	0.543549	1.343605
C	2.257263	-1.601959	0.860228
C	2.691921	0.756672	0.660075
C	3.851986	0.145487	0.380901
C	3.696169	-1.305763	0.508726
C	2.406534	2.209348	0.630812
C	5.145021	0.793973	-0.012746
C	5.103525	1.306702	-1.377059
C	5.054975	1.733174	-2.499997
H	-3.353510	-0.570061	1.068627
H	-1.461203	0.610660	-1.069139
H	-3.546018	-3.156154	-0.736789
H	-2.495811	-2.754170	0.609495
H	-1.800872	-3.161088	-0.960909
H	-2.363577	-1.625965	-2.989719
H	-3.038558	-0.025064	-2.711423
H	-4.062019	-1.450897	-2.555949
H	-3.689562	1.563029	-1.148598
H	1.357132	-0.057401	2.108661
H	1.789395	-2.144490	0.035282
H	2.197714	-2.236561	1.744279
H	-6.987322	2.170573	-0.641299
H	-6.171567	3.190649	0.523252
H	-5.485912	2.984881	-1.090980
H	-5.316725	-0.314949	1.696703
H	-6.054713	1.206459	2.195740
H	-6.869222	0.182480	1.034922
H	1.803798	2.504688	1.490758
H	1.832637	2.467414	-0.262325
H	3.316846	2.806126	0.620876
H	5.377886	1.615453	0.669672
H	5.963599	0.076715	0.079914
H	5.005886	2.105697	-3.498470

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	1.335614
O1	C12	1.429885
O2	C10	1.210385
O3	C18	1.215052
C4	C6	1.521251
C4	C8	1.509545
C4	C5	1.497642
C4	C7	1.508676
C5	C6	1.516887
C5	H23	1.084947
C5	C9	1.477954
C6	H24	1.084303
C6	C10	1.471141
C7	H25	1.091459
C7	H26	1.087338
C7	H27	1.091773
C8	H30	1.091767
C8	H28	1.091375
C8	H29	1.088936
C9	H31	1.086423
C9	C11	1.336912
C11	C13	1.499420
C11	C14	1.497807
C12	C15	1.524547
C12	H32	1.093628
C12	C16	1.504219
C13	H36	1.093167
C13	H37	1.089960
C13	H35	1.093083
C14	H39	1.092930
C14	H40	1.093156
C14	H38	1.088239
C15	H34	1.089868
C15	C18	1.510542
C15	H33	1.092601
C16	C17	1.340610
C16	C19	1.480733
C17	C20	1.499144
C17	C18	1.465177
C19	H43	1.088536
C19	H41	1.090882
C19	H42	1.092543
C20	C21	1.458068
C20	H44	1.093046
C20	H45	1.092298
C21	C22	1.202175
C22	H46	1.066832

Solvation input


CPCM Dielectric	-0.03990520Eh
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	-964.16501426	Eh
Nuclear Repulsion	1734.06827291	Eh
Electronic Energy	-2698.23328717	Eh
One Electron Energy	-4752.91084881	Eh
Two Electron Energy	2054.67756164	Eh
Potential Energy	-1923.93122676	Eh
Kinetic Energy	959.76621250	Eh
Virial Ratio	2.00458320
Dispersion correction	-0.020690661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.42926	29.70746	-1.72179
y	6.10282	-4.02117	2.08165
z	-3.81515	3.59622	-0.21893
μ [Debye]			6.88906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16501426	Eh
Final Single Point Energy	-964.18570492
CPCM Dielectric	-0.0399052	Eh
Nuclear Repulsion	1734.06827291	Eh
Dispersion correction	-0.020690661	Eh

Report data

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