Prallethrin_RR_CONF38_water

Title:	Prallethrin_RR_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462546
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RR_CONF38_water
O	0.330988	-1.490779	-0.311826
O	-0.038841	0.705138	-0.106246
O	3.943031	1.041855	-2.024982
C	-2.638803	-0.439468	1.304780
C	-2.966230	0.195192	-0.013089
C	-1.861258	-0.839135	0.058500
C	-1.990769	0.411601	2.368998
C	-3.551282	-1.496952	1.877473
C	-4.198072	-0.117432	-0.763269
C	-0.459530	-0.428614	-0.127527
C	-4.996326	0.757139	-1.385138
C	1.736754	-1.298825	-0.472430
C	-6.226436	0.290714	-2.105187
C	-4.780900	2.239434	-1.429430
C	2.175974	-0.601844	-1.756835
C	2.394108	-0.525643	0.644525
C	3.271999	0.367362	0.163145
C	3.234739	0.370723	-1.299028
C	2.120084	-0.860283	2.060692
C	4.204315	1.251055	0.935048
C	5.477318	0.591521	1.200626
C	6.523430	0.044711	1.427482
H	-2.606224	1.213921	-0.106103
H	-2.095453	-1.827927	-0.320235
H	-2.762098	0.840412	3.011449
H	-1.410360	1.238651	1.966112
H	-1.333551	-0.187556	3.003070
H	-3.944575	-2.175987	1.122625
H	-4.399484	-1.033774	2.385415
H	-3.016441	-2.099816	2.613393
H	-4.473417	-1.166970	-0.809397
H	2.125932	-2.318812	-0.446774
H	1.367183	-0.060492	-2.250564
H	2.586759	-1.297944	-2.488604
H	-7.123962	0.751650	-1.684451
H	-6.197618	0.580472	-3.158769
H	-6.348741	-0.791069	-2.055814
H	-4.760815	2.592668	-2.463753
H	-5.611275	2.759832	-0.944517
H	-3.861816	2.569596	-0.949390
H	2.754824	-0.304500	2.747185
H	2.279353	-1.926905	2.231760
H	1.080223	-0.654035	2.325058
H	4.387345	2.172739	0.377547
H	3.751093	1.551390	1.881851
H	7.442202	-0.456683	1.633667

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	1.336817
O1	C12	1.427872
O2	C10	1.209473
O3	C18	1.216185
C4	C6	1.522342
C4	C8	1.509592
C4	C5	1.498926
C4	C7	1.508916
C5	C6	1.515230
C5	C9	1.475784
C5	H23	1.084465
C6	H24	1.084434
C6	C10	1.472404
C7	H27	1.092233
C7	H26	1.087752
C7	H25	1.091591
C8	H30	1.091365
C8	H29	1.091781
C8	H28	1.088836
C9	H31	1.086035
C9	C11	1.337462
C11	C13	1.499731
C11	C14	1.498522
C12	H32	1.092012
C12	C15	1.525907
C12	C16	1.509143
C13	H35	1.093176
C13	H36	1.093081
C13	H37	1.089794
C14	H40	1.088192
C14	H38	1.093161
C14	H39	1.093379
C15	H34	1.090314
C15	C18	1.508793
C15	H33	1.091317
C16	C19	1.480744
C16	C17	1.341595
C17	C18	1.462652
C17	C20	1.498653
C19	H41	1.087687
C19	H42	1.091931
C19	H43	1.092583
C20	H44	1.092616
C20	C21	1.458099
C20	H45	1.091809
C21	C22	1.202005
C22	H46	1.066794

Solvation input


CPCM Dielectric	-0.04262272Eh
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	-964.16204228	Eh
Nuclear Repulsion	1769.06337327	Eh
Electronic Energy	-2733.22541554	Eh
One Electron Energy	-4823.19899065	Eh
Two Electron Energy	2089.97357510	Eh
Potential Energy	-1923.92922076	Eh
Kinetic Energy	959.76717849	Eh
Virial Ratio	2.00457909
Dispersion correction	-0.021992859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.48975	28.36448	-2.12527
y	-0.25087	-1.66449	-1.91536
z	7.04613	-5.40032	1.64580
μ [Debye]			8.38949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16204228	Eh
Final Single Point Energy	-964.18403513
CPCM Dielectric	-0.04262272	Eh
Nuclear Repulsion	1769.06337327	Eh
Dispersion correction	-0.021992859	Eh

Report data

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