Prallethrin_RS_CONF11_octanol

Title:	Prallethrin_RS_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405604
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_CONF11_octanol
O	-0.630397	-0.000699	1.080410
O	-1.784955	-1.552277	2.183824
O	3.228563	-2.116695	0.113311
C	-3.258098	0.959780	-0.122813
C	-2.678008	-0.051102	-1.051043
C	-2.863061	-0.396804	0.433106
C	-2.506739	2.219164	0.231761
C	-4.751553	1.182668	-0.196626
C	-1.344993	0.112174	-1.685130
C	-1.731241	-0.702262	1.322660
C	-0.612984	-0.882030	-2.193741
C	0.569916	-0.370812	1.765020
C	0.699727	-0.618213	-2.865761
C	-1.024313	-2.320785	-2.132370
C	1.147591	-1.702179	1.293055
C	1.593856	0.661878	1.371534
C	2.637779	0.112618	0.736197
C	2.455798	-1.339019	0.630145
C	1.377942	2.098414	1.665883
C	3.830015	0.821864	0.169003
C	3.461222	1.711467	-0.925295
C	3.131829	2.449511	-1.815445
H	-3.403151	-0.573262	-1.669798
H	-3.698731	-1.053860	0.644779
H	-2.787590	3.014539	-0.461830
H	-2.772817	2.555525	1.235804
H	-1.425652	2.124364	0.191653
H	-5.142158	1.544582	0.756659
H	-4.990510	1.928291	-0.957742
H	-5.289609	0.268125	-0.449987
H	-0.959448	1.124108	-1.767819
H	0.400457	-0.350203	2.845187
H	0.503770	-2.224524	0.582665
H	1.330106	-2.388369	2.121740
H	0.937567	0.445096	-2.904220
H	1.516892	-1.127383	-2.346905
H	0.702725	-1.000923	-3.890201
H	-1.870558	-2.497715	-1.469958
H	-1.296221	-2.691408	-3.125041
H	-0.195664	-2.945964	-1.790539
H	0.845065	2.232833	2.607878
H	0.771053	2.562549	0.884203
H	2.316025	2.650225	1.716269
H	4.332143	1.402309	0.948411
H	4.559921	0.090590	-0.185976
H	2.845474	3.110761	-2.601957

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	1.327680
O1	C12	1.430533
O2	C10	1.211204
O3	C18	1.212049
C4	C8	1.511799
C4	C7	1.508745
C4	C5	1.489966
C4	C6	1.518361
C5	C6	1.535074
C5	H23	1.086895
C5	C9	1.485145
C6	H24	1.083915
C6	C10	1.471607
C7	H26	1.091805
C7	H27	1.085976
C7	H25	1.092047
C8	H28	1.091928
C8	H29	1.091949
C8	H30	1.090910
C9	H31	1.086045
C9	C11	1.335277
C11	C14	1.497656
C11	C13	1.498139
C12	H32	1.093573
C12	C15	1.526105
C12	C16	1.506563
C13	H35	1.090263
C13	H36	1.093720
C13	H37	1.093596
C14	H38	1.089139
C14	H40	1.092866
C14	H39	1.093934
C15	H33	1.091789
C15	H34	1.091278
C15	C18	1.510874
C16	C19	1.482193
C16	C17	1.339819
C17	C18	1.466838
C17	C20	1.498721
C19	H41	1.090587
C19	H43	1.089511
C19	H42	1.093050
C20	H44	1.093858
C20	C21	1.457700
C20	H45	1.092490
C21	C22	1.202321
C22	H46	1.066701

Solvation input


CPCM Dielectric	-0.03285148Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.16685829	Eh
Nuclear Repulsion	1896.83536425	Eh
Electronic Energy	-2861.00222254	Eh
One Electron Energy	-5078.48110826	Eh
Two Electron Energy	2217.47888572	Eh
Potential Energy	-1923.94033548	Eh
Kinetic Energy	959.77347719	Eh
Virial Ratio	2.00457752
Dispersion correction	-0.027560726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.10116	11.25192	-0.84924
y	7.86779	-5.80410	2.06368
z	-8.80564	8.90094	0.09530
μ [Debye]			5.67742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16685829	Eh
Final Single Point Energy	-964.19441902
CPCM Dielectric	-0.03285148	Eh
Nuclear Repulsion	1896.83536425	Eh
Dispersion correction	-0.027560726	Eh

Report data

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