Prallethrin_RR_CONF9_octanol

Title:	Prallethrin_RR_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405692
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_CONF9_octanol
O	0.506268	-0.995531	-0.113732
O	-0.694754	-0.974756	1.778207
O	5.013074	-1.549135	-0.810416
C	-3.065535	-1.543842	-0.203869
C	-3.052505	-0.093135	0.167273
C	-1.779353	-0.746584	-0.343193
C	-3.224530	-2.563902	0.897130
C	-3.708354	-1.976609	-1.500093
C	-3.701159	0.950240	-0.649951
C	-0.637921	-0.918604	0.572905
C	-4.453286	1.961930	-0.203282
C	1.745137	-1.147234	0.584705
C	-5.042528	2.955538	-1.159732
C	-4.788395	2.214338	1.234883
C	2.699374	-2.007484	-0.232354
C	2.439148	0.186495	0.720818
C	3.685455	0.143631	0.228551
C	3.958737	-1.180753	-0.340013
C	1.763016	1.341031	1.356447
C	4.699538	1.247240	0.210175
C	4.427350	2.213769	-0.847248
C	4.181179	3.009372	-1.713760
H	-3.049793	0.081219	1.237793
H	-1.500303	-0.515100	-1.365258
H	-2.687963	-3.485365	0.660745
H	-4.280555	-2.820099	1.004743
H	-2.877044	-2.211132	1.865491
H	-3.346342	-2.964056	-1.793108
H	-3.503728	-1.297633	-2.326969
H	-4.792350	-2.043612	-1.385725
H	-3.539504	0.883490	-1.721988
H	1.567073	-1.576019	1.573334
H	2.308668	-2.196467	-1.235127
H	2.904569	-2.975746	0.225183
H	-4.701662	3.969391	-0.932368
H	-4.780772	2.738826	-2.195459
H	-6.133297	2.974046	-1.085317
H	-4.353456	1.494449	1.925332
H	-4.453665	3.209602	1.539217
H	-5.871483	2.197349	1.382966
H	1.373451	1.069678	2.339398
H	0.909242	1.667503	0.757274
H	2.427793	2.195035	1.472798
H	4.718889	1.763860	1.172984
H	5.698204	0.827145	0.067835
H	3.974157	3.717120	-2.484619

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	1.336621
O1	C12	1.430253
O2	C10	1.207947
O3	C18	1.211863
C4	C5	1.497487
C4	C7	1.509305
C4	C6	1.519637
C4	C8	1.510199
C5	H23	1.084629
C5	C6	1.519371
C5	C9	1.475547
C6	H24	1.084468
C6	C10	1.473667
C7	H26	1.091974
C7	H27	1.087620
C7	H25	1.092189
C8	H29	1.089314
C8	H30	1.092070
C8	H28	1.091770
C9	C11	1.337432
C9	H31	1.086210
C11	C14	1.498108
C11	C13	1.499753
C12	C16	1.509639
C12	H32	1.092223
C12	C15	1.522558
C13	H36	1.090051
C13	H37	1.093461
C13	H35	1.093518
C14	H39	1.093258
C14	H40	1.093296
C14	H38	1.088178
C15	H34	1.090402
C15	C18	1.510321
C15	H33	1.092666
C16	C19	1.481260
C16	C17	1.340688
C17	C18	1.466950
C17	C20	1.498885
C19	H42	1.092942
C19	H43	1.088480
C19	H41	1.091598
C20	C21	1.458221
C20	H45	1.092737
C20	H44	1.092827
C21	C22	1.201843
C22	H46	1.066766

Solvation input


CPCM Dielectric	-0.03174049Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.17443170	Eh
Nuclear Repulsion	1744.63303883	Eh
Electronic Energy	-2708.80747053	Eh
One Electron Energy	-4773.97076597	Eh
Two Electron Energy	2065.16329544	Eh
Potential Energy	-1923.93496700	Eh
Kinetic Energy	959.76053531	Eh
Virial Ratio	2.00459896
Dispersion correction	-0.020809992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.56396	29.62603	-1.93793
y	6.30913	-5.63142	0.67771
z	0.69048	-0.37749	0.31300
μ [Debye]			5.27864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.1744317	Eh
Final Single Point Energy	-964.19524169
CPCM Dielectric	-0.03174049	Eh
Nuclear Repulsion	1744.63303883	Eh
Dispersion correction	-0.020809992	Eh

Report data

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