Prallethrin_RR_CONF46_water

Title:	Prallethrin_RR_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462548
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_CONF46_water
O	0.315532	-1.120629	-0.176461
O	-0.665120	-0.695894	1.793941
O	4.864659	-1.430855	-1.042805
C	-3.224255	-1.793249	0.325003
C	-3.231652	-0.304720	0.351124
C	-1.996730	-1.039444	-0.164374
C	-3.193185	-2.544231	1.633596
C	-3.992755	-2.523236	-0.750379
C	-4.035936	0.534449	-0.565028
C	-0.751941	-0.937072	0.610525
C	-3.994646	1.870121	-0.599048
C	1.625317	-0.947671	0.367656
C	-4.881225	2.653881	-1.516962
C	-3.089539	2.694790	0.265152
C	2.608632	-1.909635	-0.282901
C	2.157219	0.427902	0.048622
C	3.383253	0.362076	-0.492215
C	3.780007	-1.037911	-0.661255
C	1.390445	1.648268	0.390358
C	4.278746	1.507035	-0.862942
C	4.756954	2.233313	0.306960
C	5.138510	2.820890	1.284003
H	-3.083547	0.115809	1.340921
H	-1.858487	-1.048689	-1.239208
H	-2.748086	-1.974832	2.445983
H	-2.643444	-3.481959	1.533174
H	-4.212992	-2.793313	1.932477
H	-3.604695	-3.535915	-0.871650
H	-3.934852	-2.033319	-1.721745
H	-5.046763	-2.604693	-0.477879
H	-4.715090	0.025286	-1.241980
H	1.603358	-1.086884	1.450550
H	2.190958	-2.350930	-1.191300
H	2.913751	-2.726792	0.370093
H	-5.539524	2.012153	-2.102006
H	-5.504812	3.354106	-0.954723
H	-4.290432	3.257823	-2.210267
H	-3.657522	3.207592	1.045145
H	-2.305968	2.114727	0.749746
H	-2.605065	3.474902	-0.324744
H	0.392561	1.626007	-0.051188
H	1.884641	2.554503	0.049333
H	1.256041	1.720073	1.471185
H	5.134150	1.137515	-1.432273
H	3.750711	2.200338	-1.522217
H	5.471739	3.346314	2.150495

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	1.338857
O1	C12	1.428816
O2	C10	1.210858
O3	C18	1.215095
C4	C7	1.509091
C4	C5	1.488777
C4	C6	1.521358
C4	C8	1.509940
C5	C6	1.526627
C5	C9	1.480004
C5	H23	1.085577
C6	H24	1.083727
C6	C10	1.469846
C7	H25	1.087337
C7	H26	1.091620
C7	H27	1.091503
C8	H29	1.089460
C8	H30	1.091707
C8	H28	1.091245
C9	H31	1.085708
C9	C11	1.336743
C11	C13	1.497621
C11	C14	1.498713
C12	C16	1.508941
C12	H32	1.092026
C12	C15	1.521679
C13	H37	1.092911
C13	H36	1.093292
C13	H35	1.089701
C14	H38	1.092685
C14	H40	1.091452
C14	H39	1.088709
C15	H33	1.092878
C15	C18	1.508368
C15	H34	1.089607
C16	C19	1.481222
C16	C17	1.341640
C17	C18	1.464907
C17	C20	1.500092
C19	H43	1.091516
C19	H42	1.087101
C19	H41	1.091435
C20	C21	1.457681
C20	H45	1.092764
C20	H44	1.091970
C21	C22	1.202266
C22	H46	1.066733

Solvation input


CPCM Dielectric	-0.03770099Eh
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	-964.16263570	Eh
Nuclear Repulsion	1760.80852595	Eh
Electronic Energy	-2724.97116165	Eh
One Electron Energy	-4806.14847189	Eh
Two Electron Energy	2081.17731024	Eh
Potential Energy	-1923.93192765	Eh
Kinetic Energy	959.76929195	Eh
Virial Ratio	2.00457750
Dispersion correction	-0.021756325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.27509	26.94620	-2.32889
y	6.11681	-5.32910	0.78771
z	-1.09224	0.61138	-0.48086
μ [Debye]			6.36741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.1626357	Eh
Final Single Point Energy	-964.18439203
CPCM Dielectric	-0.03770099	Eh
Nuclear Repulsion	1760.80852595	Eh
Dispersion correction	-0.021756325	Eh

Report data

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