Prallethrin_RR_CONF73_water

Title:	Prallethrin_RR_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409805
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_CONF73_water
O	0.372166	-1.734655	-0.421988
O	0.327389	0.500704	-0.331228
O	4.311112	0.141014	-2.264329
C	-2.379523	-0.165722	1.166388
C	-2.651089	0.397631	-0.195234
C	-1.691874	-0.757921	-0.057108
C	-1.601986	0.664090	2.157110
C	-3.427360	-1.036896	1.812767
C	-3.940269	0.174708	-0.894423
C	-0.251285	-0.560606	-0.284722
C	-4.919097	1.076324	-1.010501
C	1.787406	-1.766175	-0.605511
C	-6.181370	0.757180	-1.751925
C	-4.856154	2.453298	-0.425199
C	2.310816	-1.190243	-1.917357
C	2.562458	-1.057155	0.473312
C	3.565339	-0.331473	-0.043367
C	3.515282	-0.377463	-1.504522
C	2.232978	-1.235628	1.906832
C	4.585822	0.457635	0.720277
C	3.978291	1.580486	1.424560
C	3.440954	2.493244	1.993383
H	-2.175996	1.356640	-0.380598
H	-2.063711	-1.732797	-0.353672
H	-0.933648	1.382184	1.687078
H	-1.008965	0.031012	2.820664
H	-2.297252	1.228918	2.780955
H	-4.186926	-0.418514	2.295653
H	-2.980449	-1.671518	2.580037
H	-3.933712	-1.686186	1.099247
H	-4.089508	-0.805072	-1.339256
H	2.017244	-2.832041	-0.543437
H	1.589281	-0.539926	-2.414959
H	2.592445	-1.962170	-2.633784
H	-6.173739	-0.253389	-2.159789
H	-7.053283	0.852949	-1.099922
H	-6.337242	1.454298	-2.579160
H	-5.704436	2.622207	0.242769
H	-3.946178	2.640544	0.142225
H	-4.927124	3.212566	-1.208166
H	1.500135	-0.488767	2.224074
H	3.110947	-1.113739	2.540258
H	1.798411	-2.216335	2.098376
H	5.094326	-0.183386	1.445691
H	5.358886	0.826085	0.042619
H	2.986780	3.310093	2.507958

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	1.336385
O1	C12	1.427438
O2	C10	1.209713
O3	C18	1.216335
C4	C5	1.498376
C4	C8	1.508215
C4	C6	1.523320
C4	C7	1.508205
C5	H23	1.086173
C5	C9	1.483423
C5	C6	1.508135
C6	H24	1.084710
C6	C10	1.471747
C7	H25	1.087780
C7	H27	1.091608
C7	H26	1.092138
C8	H30	1.089532
C8	H29	1.091411
C8	H28	1.092024
C9	H31	1.086332
C9	C11	1.335848
C11	C14	1.497531
C11	C13	1.498298
C12	H32	1.092130
C12	C15	1.525318
C12	C16	1.505747
C13	H37	1.092972
C13	H36	1.092937
C13	H35	1.089799
C14	H39	1.088617
C14	H38	1.092838
C14	H40	1.092960
C15	H34	1.090162
C15	H33	1.091390
C15	C18	1.510557
C16	C19	1.481685
C16	C17	1.341395
C17	C20	1.499076
C17	C18	1.462735
C19	H41	1.093390
C19	H42	1.089456
C19	H43	1.089644
C20	C21	1.458048
C20	H44	1.093485
C20	H45	1.092064
C21	C22	1.202255
C22	H46	1.066913

Solvation input


CPCM Dielectric	-0.04278708Eh
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	-964.16055804	Eh
Nuclear Repulsion	1791.69485477	Eh
Electronic Energy	-2755.85541281	Eh
One Electron Energy	-4868.82223625	Eh
Two Electron Energy	2112.96682344	Eh
Potential Energy	-1923.94025780	Eh
Kinetic Energy	959.77969976	Eh
Virial Ratio	2.00456444
Dispersion correction	-0.023121290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.80523	27.78904	-2.01618
y	2.47525	-4.42187	-1.94663
z	9.35457	-7.59800	1.75657
μ [Debye]			8.40712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16055804	Eh
Final Single Point Energy	-964.18367933
CPCM Dielectric	-0.04278708	Eh
Nuclear Repulsion	1791.69485477	Eh
Dispersion correction	-0.023121290	Eh

Report data

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