Prallethrin_RR_CONF63_water

Title:	Prallethrin_RR_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445774
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_CONF63_water
O	0.578262	-0.597744	0.006107
O	-0.692912	-0.749283	1.848695
O	4.970746	-1.964897	-0.469700
C	-2.898143	-1.191029	-0.382783
C	-3.041746	0.147249	0.273147
C	-1.695355	-0.262230	-0.268052
C	-2.996183	-2.434185	0.465170
C	-3.451064	-1.373717	-1.773873
C	-3.777333	1.266692	-0.368659
C	-0.588718	-0.556397	0.659397
C	-5.069458	1.534524	-0.162798
C	1.788036	-0.866595	0.720028
C	-5.744657	2.693479	-0.829260
C	-5.947101	0.714575	0.731108
C	2.597419	-1.964716	0.045211
C	2.671564	0.351857	0.681211
C	3.903063	0.052899	0.241916
C	3.974449	-1.367256	-0.112875
C	2.158031	1.667129	1.126482
C	5.070992	0.983004	0.104725
C	4.890172	1.918759	-0.998976
C	4.716602	2.691588	-1.903430
H	-3.119841	0.100774	1.355882
H	-1.388106	0.193893	-1.203101
H	-2.363752	-3.231883	0.070469
H	-4.025049	-2.799153	0.456106
H	-2.722722	-2.268333	1.505025
H	-3.310991	-0.492741	-2.399245
H	-4.522119	-1.582854	-1.730203
H	-2.969657	-2.216830	-2.272693
H	-3.216915	1.903639	-1.046805
H	1.563682	-1.119754	1.757696
H	2.199272	-2.201710	-0.944294
H	2.630621	-2.892190	0.616612
H	-5.065096	3.252035	-1.472466
H	-6.587934	2.356961	-1.437680
H	-6.156093	3.385354	-0.089767
H	-5.439885	-0.147773	1.160870
H	-6.338401	1.319548	1.553128
H	-6.816984	0.349118	0.179625
H	2.950505	2.402502	1.251224
H	1.619779	1.569275	2.070935
H	1.446319	2.064077	0.398629
H	5.219662	1.543918	1.030995
H	5.985635	0.407927	-0.055415
H	4.562740	3.379789	-2.703929

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	1.338036
O1	C12	1.430216
O2	C10	1.209335
O3	C18	1.215363
C4	C6	1.523985
C4	C8	1.508054
C4	C7	1.508003
C4	C5	1.497282
C5	H23	1.086542
C5	C9	1.485313
C5	C6	1.507759
C6	H24	1.084789
C6	C10	1.473547
C7	H27	1.087927
C7	H25	1.091824
C7	H26	1.091718
C8	H28	1.089417
C8	H29	1.092156
C8	H30	1.091519
C9	C11	1.335552
C9	H31	1.086118
C11	C14	1.497211
C11	C13	1.497746
C12	C16	1.505574
C12	H32	1.091412
C12	C15	1.521956
C13	H35	1.089726
C13	H36	1.092948
C13	H37	1.093078
C14	H39	1.093080
C14	H40	1.092881
C14	H38	1.088856
C15	C18	1.509358
C15	H33	1.092615
C15	H34	1.089867
C16	C19	1.480514
C16	C17	1.341248
C17	C18	1.465542
C17	C20	1.499325
C19	H43	1.092644
C19	H41	1.088278
C19	H42	1.091459
C20	C21	1.458249
C20	H45	1.092213
C20	H44	1.093025
C21	C22	1.202260
C22	H46	1.066814

Solvation input


CPCM Dielectric	-0.03811516Eh
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	-964.16260053	Eh
Nuclear Repulsion	1737.81505883	Eh
Electronic Energy	-2701.97765936	Eh
One Electron Energy	-4760.28217054	Eh
Two Electron Energy	2058.30451119	Eh
Potential Energy	-1923.93067038	Eh
Kinetic Energy	959.76806985	Eh
Virial Ratio	2.00457874
Dispersion correction	-0.021475245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.59342	31.53715	-2.05627
y	4.86726	-3.78198	1.08528
z	-1.74357	1.77172	0.02816
μ [Debye]			5.91036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16260053	Eh
Final Single Point Energy	-964.18407577
CPCM Dielectric	-0.03811516	Eh
Nuclear Repulsion	1737.81505883	Eh
Dispersion correction	-0.021475245	Eh

Report data

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