Prallethrin_RS_CONF56_water

Title:	Prallethrin_RS_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409686
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_CONF56_water
O	-0.396765	-0.247513	1.659292
O	-0.112044	-0.140722	-0.554005
O	4.097731	-1.366273	0.578973
C	-3.115190	0.832707	-0.420385
C	-3.158317	-0.609518	-0.810800
C	-2.322490	-0.177845	0.395265
C	-2.417040	1.858403	-1.277663
C	-4.331657	1.391248	0.277798
C	-2.578254	-1.127024	-2.064476
C	-0.852659	-0.188768	0.400890
C	-2.981538	-2.221168	-2.721898
C	1.006340	-0.183848	1.903477
C	-2.326752	-2.614115	-4.012782
C	-4.073344	-3.147932	-2.282032
C	1.831915	-1.385047	1.454058
C	1.692850	1.016249	1.301438
C	2.886199	0.680930	0.787620
C	3.087763	-0.764304	0.891540
C	1.093827	2.367213	1.408910
C	3.924062	1.596181	0.210537
C	4.778169	2.165607	1.246542
C	5.460799	2.645508	2.112099
H	-4.057325	-1.122090	-0.487913
H	-2.758174	-0.418965	1.357555
H	-3.116666	2.248699	-2.018980
H	-2.087074	2.700690	-0.666411
H	-1.550968	1.483734	-1.815505
H	-5.056596	1.753940	-0.453448
H	-4.827520	0.641364	0.895060
H	-4.061040	2.230123	0.921734
H	-1.774175	-0.555997	-2.511943
H	1.059482	-0.083257	2.989957
H	1.339543	-1.970554	0.675448
H	2.066486	-2.067518	2.270827
H	-1.910499	-3.622836	-3.949170
H	-3.052126	-2.632083	-4.830452
H	-1.521933	-1.934357	-4.291901
H	-3.678661	-4.155442	-2.128294
H	-4.570568	-2.846472	-1.362880
H	-4.836453	-3.233861	-3.059608
H	0.713046	2.538749	2.417006
H	0.244222	2.473727	0.729594
H	1.806781	3.153690	1.170811
H	4.541055	1.052060	-0.508256
H	3.449713	2.406799	-0.346544
H	6.063396	3.063223	2.886888

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	1.425617
O1	C10	1.339726
O2	C10	1.209398
O3	C18	1.216594
C4	C6	1.521471
C4	C8	1.509708
C4	C7	1.508109
C4	C5	1.494756
C5	C9	1.475123
C5	H23	1.084067
C5	C6	1.529556
C6	H24	1.083495
C6	C10	1.469882
C7	H26	1.091766
C7	H27	1.086154
C7	H25	1.091494
C8	H30	1.091604
C8	H29	1.090513
C8	H28	1.091697
C9	H31	1.082978
C9	C11	1.338653
C11	C14	1.498137
C11	C13	1.499845
C12	C16	1.507972
C12	H32	1.092420
C12	C15	1.525264
C13	H37	1.089822
C13	H35	1.093083
C13	H36	1.093195
C14	H38	1.092926
C14	H39	1.087635
C14	H40	1.092860
C15	C18	1.509603
C15	H34	1.089909
C15	H33	1.091550
C16	C19	1.481716
C16	C17	1.341838
C17	C18	1.462918
C17	C20	1.499289
C19	H41	1.091181
C19	H43	1.087907
C19	H42	1.092998
C20	C21	1.458441
C20	H45	1.091993
C20	H44	1.092434
C21	C22	1.202280
C22	H46	1.066727

Solvation input


CPCM Dielectric	-0.04236587Eh
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	-964.15869728	Eh
Nuclear Repulsion	1789.23085980	Eh
Electronic Energy	-2753.38955708	Eh
One Electron Energy	-4863.78580745	Eh
Two Electron Energy	2110.39625037	Eh
Potential Energy	-1923.92369495	Eh
Kinetic Energy	959.76499766	Eh
Virial Ratio	2.00457789
Dispersion correction	-0.022257497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.88214	22.88326	-2.99888
y	1.10841	0.09532	1.20374
z	-11.36659	12.38288	1.01630
μ [Debye]			8.61032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15869728	Eh
Final Single Point Energy	-964.18095478
CPCM Dielectric	-0.04236587	Eh
Nuclear Repulsion	1789.2308598	Eh
Dispersion correction	-0.022257497	Eh

Report data

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