Prallethrin_RR_CONF80_octanol

Title:	Prallethrin_RR_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462525
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RR_CONF80_octanol
O	0.168830	-1.504219	-0.643289
O	0.166837	0.546674	0.244428
O	3.838381	1.017723	-2.255586
C	-2.475119	-0.561589	1.587264
C	-2.785989	0.408642	0.501410
C	-1.844665	-0.749504	0.213131
C	-1.635821	-0.104467	2.755535
C	-3.499405	-1.602635	1.968394
C	-4.105114	0.484402	-0.173864
C	-0.422504	-0.469112	-0.039404
C	-4.323485	1.117064	-1.330112
C	1.547803	-1.414260	-0.997005
C	-5.691577	1.194608	-1.934514
C	-3.241604	1.798349	-2.110234
C	1.889240	-0.419697	-2.101569
C	2.465405	-1.062920	0.145361
C	3.394490	-0.172447	-0.232147
C	3.150192	0.254197	-1.611404
C	2.330054	-1.708397	1.473312
C	4.513802	0.373138	0.602538
C	4.017347	1.193050	1.701559
C	3.586276	1.842136	2.616588
H	-2.267903	1.359084	0.596862
H	-2.251685	-1.573059	-0.362624
H	-0.944236	0.696031	2.501287
H	-1.058102	-0.932659	3.171810
H	-2.286512	0.270108	3.548895
H	-3.015885	-2.454088	2.451188
H	-4.053699	-1.985887	1.111620
H	-4.222434	-1.191607	2.676264
H	-4.947399	0.013232	0.324217
H	1.782279	-2.431615	-1.319651
H	1.112607	0.334081	-2.248747
H	2.055068	-0.898952	-3.067206
H	-5.708582	0.737968	-2.927845
H	-6.442977	0.696210	-1.321749
H	-6.003410	2.234053	-2.069273
H	-2.242833	1.617076	-1.715670
H	-3.251843	1.467691	-3.151843
H	-3.399907	2.880204	-2.131147
H	3.292331	-1.801840	1.976772
H	1.882548	-2.699142	1.396640
H	1.685518	-1.109617	2.122448
H	5.118873	-0.442401	1.008671
H	5.184518	0.969040	-0.020651
H	3.209633	2.417377	3.432171

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	1.426455
O1	C10	1.336338
O2	C10	1.208182
O3	C18	1.213073
C4	C5	1.488982
C4	C8	1.509370
C4	C6	1.523491
C4	C7	1.509384
C5	C9	1.483855
C5	H23	1.086676
C5	C6	1.520032
C6	H24	1.084160
C6	C10	1.471372
C7	H25	1.087993
C7	H27	1.092303
C7	H26	1.092221
C8	H30	1.092151
C8	H28	1.091721
C8	H29	1.090039
C9	C11	1.335985
C9	H31	1.086062
C11	C13	1.497662
C11	C14	1.497734
C12	C15	1.525056
C12	C16	1.506796
C12	H32	1.092745
C13	H36	1.090176
C13	H37	1.093547
C13	H35	1.093396
C14	H40	1.093576
C14	H39	1.092881
C14	H38	1.089075
C15	H33	1.092246
C15	C18	1.511421
C15	H34	1.090706
C16	C19	1.482705
C16	C17	1.341139
C17	C18	1.464260
C17	C20	1.499074
C19	H41	1.090037
C19	H43	1.093317
C19	H42	1.089824
C20	C21	1.458277
C20	H45	1.092394
C20	H44	1.093690
C21	C22	1.201837
C22	H46	1.066742

Solvation input


CPCM Dielectric	-0.03379867Eh
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	-964.16972212	Eh
Nuclear Repulsion	1806.54621087	Eh
Electronic Energy	-2770.71593298	Eh
One Electron Energy	-4898.45416181	Eh
Two Electron Energy	2127.73822883	Eh
Potential Energy	-1923.94429014	Eh
Kinetic Energy	959.77456803	Eh
Virial Ratio	2.00457936
Dispersion correction	-0.023141804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.22149	23.61208	-1.60941
y	-2.00996	-0.25026	-2.26022
z	5.57233	-4.79155	0.78078
μ [Debye]			7.32656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16972212	Eh
Final Single Point Energy	-964.19286392
CPCM Dielectric	-0.03379867	Eh
Nuclear Repulsion	1806.54621087	Eh
Dispersion correction	-0.023141804	Eh

Report data

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