Prallethrin_RS_CONF87_water

Title:	Prallethrin_RS_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445635
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_CONF87_water
O	-0.469054	-0.300000	0.685996
O	-1.312893	0.165915	2.702414
O	3.848103	-1.277071	-0.596181
C	-3.079847	0.629374	-0.482604
C	-3.200296	-0.849685	-0.319145
C	-2.795262	0.001654	0.876352
C	-1.980288	1.248810	-1.311761
C	-4.367051	1.417080	-0.546075
C	-2.286520	-1.848452	-0.931948
C	-1.470198	-0.032523	1.516202
C	-2.170596	-2.082433	-2.241309
C	0.870701	-0.396144	1.168716
C	-1.246894	-3.143963	-2.756804
C	-2.927413	-1.335068	-3.294808
C	1.630019	-1.448037	0.372024
C	1.621744	0.890324	0.931693
C	2.774485	0.670364	0.281506
C	2.896804	-0.750554	-0.053943
C	1.104747	2.182989	1.436172
C	3.831510	1.676114	-0.067115
C	4.506434	2.202214	1.113166
C	5.046599	2.629985	2.098457
H	-4.224625	-1.202304	-0.217601
H	-3.571937	0.154041	1.616338
H	-1.144692	0.583520	-1.507047
H	-2.389274	1.547192	-2.278390
H	-1.594207	2.151530	-0.833602
H	-5.143836	0.983116	0.084475
H	-4.211979	2.448486	-0.223760
H	-4.744477	1.442602	-1.570519
H	-1.719455	-2.476241	-0.251231
H	0.869793	-0.629502	2.235696
H	1.073150	-1.750667	-0.518975
H	1.848790	-2.349785	0.943666
H	-1.792140	-3.894522	-3.334601
H	-0.502203	-2.716068	-3.432985
H	-0.717515	-3.654967	-1.952763
H	-3.487316	-2.032616	-3.923236
H	-3.634140	-0.613681	-2.888829
H	-2.244982	-0.803533	-3.962661
H	0.122821	2.400830	1.009788
H	1.763762	3.014605	1.196661
H	0.978093	2.145267	2.520168
H	4.570801	1.219358	-0.728576
H	3.392996	2.505475	-0.627815
H	5.529013	3.010945	2.970606

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	1.427307
O1	C10	1.327808
O2	C10	1.212939
O3	C18	1.214995
C4	C6	1.523740
C4	C8	1.510432
C4	C7	1.510044
C4	C5	1.492931
C5	C9	1.485951
C5	H23	1.088072
C5	C6	1.522512
C6	C10	1.471860
C6	H24	1.083524
C7	H25	1.085803
C7	H26	1.091180
C7	H27	1.092061
C8	H30	1.092056
C8	H29	1.091665
C8	H28	1.090556
C9	C11	1.335145
C9	H31	1.085844
C11	C13	1.498601
C11	C14	1.497059
C12	C16	1.508392
C12	C15	1.522419
C12	H32	1.092201
C13	H35	1.092923
C13	H36	1.093105
C13	H37	1.089885
C14	H40	1.092826
C14	H39	1.088431
C14	H38	1.093154
C15	H34	1.089855
C15	H33	1.093420
C15	C18	1.507539
C16	C19	1.480800
C16	C17	1.341617
C17	C18	1.465092
C17	C20	1.500124
C19	H42	1.087774
C19	H43	1.092022
C19	H41	1.092445
C20	C21	1.457864
C20	H44	1.092112
C20	H45	1.092940
C21	C22	1.202316
C22	H46	1.067004

Solvation input


CPCM Dielectric	-0.03954337Eh
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	-964.15668573	Eh
Nuclear Repulsion	1831.82169914	Eh
Electronic Energy	-2795.97838486	Eh
One Electron Energy	-4947.89652201	Eh
Two Electron Energy	2151.91813714	Eh
Potential Energy	-1923.93475873	Eh
Kinetic Energy	959.77807300	Eh
Virial Ratio	2.00456211
Dispersion correction	-0.025085057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.42145	17.47478	-1.94668
y	1.45458	-0.60155	0.85303
z	-14.83853	13.87072	-0.96781
μ [Debye]			5.93599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15668573	Eh
Final Single Point Energy	-964.18177078
CPCM Dielectric	-0.03954337	Eh
Nuclear Repulsion	1831.82169914	Eh
Dispersion correction	-0.025085057	Eh

Report data

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