Prallethrin_RR_CONF23_octanol

Title:	Prallethrin_RR_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445822
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_CONF23_octanol
O	0.559335	-0.884327	-0.113278
O	-0.598360	-0.792041	1.803358
O	5.005848	-1.735788	-0.900728
C	-3.015995	-1.321424	-0.135082
C	-2.965227	0.131304	0.224960
C	-1.718140	-0.543034	-0.297606
C	-3.177553	-2.336780	0.968668
C	-3.697585	-1.724349	-1.419859
C	-3.622038	1.175095	-0.599458
C	-0.564676	-0.749832	0.596807
C	-4.775435	1.778383	-0.298400
C	1.800459	-1.121444	0.556370
C	-5.353575	2.834576	-1.190612
C	-5.583533	1.465213	0.923296
C	2.677498	-2.035484	-0.287817
C	2.585967	0.160468	0.690325
C	3.817181	0.038592	0.173145
C	3.988939	-1.297328	-0.408838
C	2.002791	1.349515	1.354457
C	4.905729	1.070249	0.153344
C	4.589935	2.189680	-0.725488
C	4.313255	3.112953	-1.443670
H	-2.951911	0.318908	1.294799
H	-1.451011	-0.323840	-1.325939
H	-2.673742	-3.273840	0.721959
H	-4.237781	-2.562239	1.101238
H	-2.797761	-1.993605	1.928415
H	-3.357035	-2.709422	-1.745265
H	-3.509764	-1.025360	-2.234479
H	-4.778953	-1.779670	-1.276411
H	-3.117371	1.460389	-1.518397
H	1.615856	-1.546475	1.545501
H	2.257385	-2.182732	-1.285688
H	2.822280	-3.021915	0.153717
H	-5.485061	3.776921	-0.651867
H	-4.724467	3.030146	-2.059159
H	-6.344586	2.545219	-1.550687
H	-5.161281	0.665301	1.529237
H	-5.688082	2.348553	1.559017
H	-6.597665	1.166736	0.644904
H	1.589888	1.085208	2.329555
H	1.179318	1.756541	0.762217
H	2.731966	2.145315	1.493976
H	5.088477	1.448144	1.163062
H	5.840986	0.608707	-0.172633
H	4.068767	3.931527	-2.082024

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	1.336305
O1	C12	1.430050
O2	C10	1.207759
O3	C18	1.211737
C4	C5	1.497540
C4	C7	1.508414
C4	C6	1.522082
C4	C8	1.509161
C5	H23	1.086245
C5	C6	1.510971
C5	C9	1.483430
C6	H24	1.084838
C6	C10	1.474184
C7	H26	1.092012
C7	H27	1.087716
C7	H25	1.092141
C8	H29	1.089710
C8	H30	1.092243
C8	H28	1.091894
C9	C11	1.336008
C9	H31	1.086522
C11	C14	1.497878
C11	C13	1.498610
C12	C16	1.509392
C12	H32	1.092296
C12	C15	1.522274
C13	H36	1.090137
C13	H35	1.093412
C13	H37	1.093382
C14	H38	1.088724
C14	H39	1.093326
C14	H40	1.093185
C15	H34	1.090395
C15	C18	1.509767
C15	H33	1.092668
C16	C19	1.481553
C16	C17	1.340976
C17	C18	1.467272
C17	C20	1.499882
C19	H42	1.092944
C19	H43	1.088329
C19	H41	1.091404
C20	C21	1.457806
C20	H45	1.092697
C20	H44	1.093495
C21	C22	1.201986
C22	H46	1.066458

Solvation input


CPCM Dielectric	-0.03071382Eh
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	-964.17330357	Eh
Nuclear Repulsion	1742.01865996	Eh
Electronic Energy	-2706.19196353	Eh
One Electron Energy	-4768.75166500	Eh
Two Electron Energy	2062.55970147	Eh
Potential Energy	-1923.93724518	Eh
Kinetic Energy	959.76394161	Eh
Virial Ratio	2.00459422
Dispersion correction	-0.021322165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.24828	31.26555	-1.98273
y	5.34360	-4.70351	0.64009
z	0.39487	-0.09978	0.29509
μ [Debye]			5.34867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17330357	Eh
Final Single Point Energy	-964.19462573
CPCM Dielectric	-0.03071382	Eh
Nuclear Repulsion	1742.01865996	Eh
Dispersion correction	-0.021322165	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License