Prallethrin_RS_CONF1_octanol

Title:	Prallethrin_RS_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409753
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_CONF1_octanol
O	-0.625028	-0.045047	1.057870
O	-1.817072	-1.580547	2.144392
O	3.208050	-2.019200	-0.006020
C	-3.204729	0.993725	-0.141676
C	-2.671007	-0.031502	-1.082303
C	-2.860422	-0.383546	0.398584
C	-2.398805	2.218353	0.219651
C	-4.687863	1.279879	-0.203333
C	-1.338943	0.087543	-1.728429
C	-1.739606	-0.728186	1.287569
C	-0.629762	-0.931207	-2.220346
C	0.555095	-0.407049	1.781018
C	0.680415	-0.704720	-2.910773
C	-1.064571	-2.360909	-2.122468
C	1.175087	-1.710050	1.286975
C	1.563186	0.659388	1.440588
C	2.608645	0.158704	0.768970
C	2.444667	-1.286632	0.585417
C	1.350982	2.078866	1.822826
C	3.783555	0.917431	0.231622
C	3.426204	1.706967	-0.941411
C	3.104440	2.355466	-1.900992
H	-3.421154	-0.519135	-1.699747
H	-3.718652	-1.011544	0.608162
H	-2.606705	2.528171	1.245763
H	-1.324354	2.095336	0.120561
H	-2.689455	3.044390	-0.432844
H	-5.054393	1.660853	0.752120
H	-4.900643	2.033555	-0.964349
H	-5.267237	0.389010	-0.449938
H	-0.935314	1.089789	-1.838692
H	0.344955	-0.418614	2.853833
H	0.530535	-2.272419	0.609287
H	1.424976	-2.376791	2.114819
H	0.934640	0.353463	-2.976382
H	1.494810	-1.213458	-2.387641
H	0.667091	-1.111420	-3.925797
H	-1.925298	-2.505322	-1.470794
H	-1.324054	-2.757431	-3.108555
H	-0.251433	-2.987789	-1.747033
H	0.367696	2.246962	2.258421
H	1.463818	2.742861	0.964233
H	2.096476	2.387123	2.560262
H	4.186607	1.583253	0.999749
H	4.586868	0.223668	-0.027870
H	2.824122	2.931415	-2.754312

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	1.327300
O1	C12	1.430622
O2	C10	1.211060
O3	C18	1.212109
C4	C5	1.490211
C4	C8	1.511745
C4	C7	1.509896
C4	C6	1.518981
C5	C9	1.485276
C5	C6	1.533897
C5	H23	1.087080
C6	H24	1.083911
C6	C10	1.471496
C7	H25	1.091840
C7	H26	1.086000
C7	H27	1.092046
C8	H28	1.091960
C8	H29	1.091993
C8	H30	1.090933
C9	H31	1.086081
C9	C11	1.335205
C11	C14	1.497560
C11	C13	1.498182
C12	H32	1.093263
C12	C15	1.525215
C12	C16	1.506462
C13	H35	1.090269
C13	H36	1.093490
C13	H37	1.093552
C14	H38	1.089213
C14	H40	1.093217
C14	H39	1.094042
C15	C18	1.511059
C15	H34	1.091931
C15	H33	1.091314
C16	C19	1.485279
C16	C17	1.339679
C17	C18	1.466143
C17	C20	1.498273
C19	H41	1.088508
C19	H43	1.092976
C19	H42	1.091239
C20	H44	1.093521
C20	C21	1.458449
C20	H45	1.092682
C21	C22	1.202031
C22	H46	1.066982

Solvation input


CPCM Dielectric	-0.03292264Eh
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	-964.16629378	Eh
Nuclear Repulsion	1897.20206953	Eh
Electronic Energy	-2861.36836331	Eh
One Electron Energy	-5079.33347709	Eh
Two Electron Energy	2217.96511378	Eh
Potential Energy	-1923.93938647	Eh
Kinetic Energy	959.77309269	Eh
Virial Ratio	2.00457733
Dispersion correction	-0.027506546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.77367	10.99779	-0.77588
y	7.81326	-5.76790	2.04536
z	-8.20122	8.50482	0.30360
μ [Debye]			5.61366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16629378	Eh
Final Single Point Energy	-964.19380032
CPCM Dielectric	-0.03292264	Eh
Nuclear Repulsion	1897.20206953	Eh
Dispersion correction	-0.027506546	Eh

Report data

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