Prallethrin_RS_CONF36_octanol

Title:	Prallethrin_RS_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409736
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_CONF36_octanol
O	0.151195	-0.621717	0.859227
O	-1.254953	1.118934	0.813647
O	4.106598	-1.095591	3.198445
C	-3.350436	-1.030404	-0.051038
C	-2.801342	-0.529336	-1.349808
C	-1.844554	-0.961369	-0.238191
C	-4.067755	-0.093177	0.887494
C	-3.922984	-2.427980	-0.039932
C	-2.931798	0.867751	-1.810887
C	-0.995476	-0.022199	0.515036
C	-3.404816	1.232129	-3.008046
C	1.105294	0.078122	1.659450
C	-3.467393	2.677089	-3.401819
C	-3.885249	0.274131	-4.060328
C	1.749740	-0.870072	2.661461
C	2.245674	0.582225	0.810308
C	3.431597	0.200720	1.306754
C	3.233179	-0.647250	2.487810
C	1.995249	1.415006	-0.389058
C	4.794811	0.541594	0.782917
C	5.129361	-0.226389	-0.410454
C	5.379310	-0.858121	-1.402042
H	-2.819920	-1.262648	-2.148876
H	-1.366357	-1.918167	-0.411611
H	-3.944983	-0.413567	1.924026
H	-3.743958	0.941307	0.818301
H	-5.136712	-0.112961	0.665468
H	-3.868996	-2.866260	0.958870
H	-4.972836	-2.414683	-0.340166
H	-3.392163	-3.092211	-0.723337
H	-2.619291	1.654099	-1.134798
H	0.625107	0.920473	2.162832
H	1.519500	-1.911754	2.423960
H	1.438554	-0.691964	3.690983
H	-3.054298	3.334461	-2.636718
H	-2.916141	2.853605	-4.329881
H	-4.497729	2.988532	-3.594208
H	-4.216583	-0.682717	-3.659942
H	-4.723237	0.701754	-4.614033
H	-3.101213	0.070244	-4.795532
H	1.521911	0.820894	-1.174896
H	2.911949	1.833828	-0.800287
H	1.312955	2.235360	-0.159281
H	4.860602	1.608887	0.555759
H	5.543120	0.346790	1.555149
H	5.613564	-1.415040	-2.281262

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	C12	1.428438
O1	C10	1.338934
O2	C10	1.207759
O3	C18	1.211971
C4	C7	1.507907
C4	C6	1.519037
C4	C8	1.510349
C4	C5	1.496455
C5	C6	1.528983
C5	H23	1.084713
C5	C9	1.476978
C6	H24	1.083609
C6	C10	1.473202
C7	H26	1.086181
C7	H27	1.091951
C7	H25	1.091843
C8	H28	1.092067
C8	H30	1.090879
C8	H29	1.092019
C9	H31	1.083097
C9	C11	1.337799
C11	C13	1.498960
C11	C14	1.501957
C12	C15	1.522632
C12	C16	1.508519
C12	H32	1.092487
C13	H35	1.090030
C13	H36	1.093771
C13	H37	1.093436
C14	H40	1.093987
C14	H39	1.091638
C14	H38	1.088875
C15	C18	1.510098
C15	H34	1.090172
C15	H33	1.092940
C16	C17	1.341051
C16	C19	1.481457
C17	C20	1.499651
C17	C18	1.467418
C19	H42	1.088513
C19	H43	1.091468
C19	H41	1.092959
C20	H45	1.092821
C20	H44	1.093180
C20	C21	1.458032
C21	C22	1.202001
C22	H46	1.066800

Solvation input


CPCM Dielectric	-0.03082513Eh
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	-964.17048168	Eh
Nuclear Repulsion	1753.49734979	Eh
Electronic Energy	-2717.66783147	Eh
One Electron Energy	-4791.83878857	Eh
Two Electron Energy	2074.17095711	Eh
Potential Energy	-1923.92487972	Eh
Kinetic Energy	959.75439805	Eh
Virial Ratio	2.00460126
Dispersion correction	-0.021181611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.14870	25.55411	-1.59459
y	3.57052	-3.41381	0.15671
z	-16.79263	15.31581	-1.47682
μ [Debye]			5.53872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17048168	Eh
Final Single Point Energy	-964.19166329
CPCM Dielectric	-0.03082513	Eh
Nuclear Repulsion	1753.49734979	Eh
Dispersion correction	-0.021181611	Eh

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