Prallethrin_RS_CONF35_octanol

Title:	Prallethrin_RS_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445702
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_CONF35_octanol
O	-0.091525	-0.716410	1.154942
O	-1.357027	1.129663	1.165659
O	4.099049	-1.445923	2.904630
C	-3.624322	-0.642730	0.022349
C	-2.789308	-0.366056	-1.188619
C	-2.133243	-0.881181	0.103746
C	-4.300731	0.474413	0.778150
C	-4.457104	-1.903806	-0.009717
C	-2.538305	0.987060	-1.714424
C	-1.199926	-0.027397	0.857286
C	-2.363090	1.272201	-3.009526
C	0.980785	-0.063357	1.838368
C	-2.138469	2.683335	-3.459455
C	-2.389575	0.234012	-4.100456
C	1.709871	-1.056672	2.732401
C	2.021849	0.417901	0.856416
C	3.241741	-0.042690	1.170015
C	3.162610	-0.921731	2.341972
C	1.661560	1.314224	-0.267987
C	4.537116	0.253057	0.473919
C	4.588404	-0.314977	-0.867886
C	4.617531	-0.773213	-1.978281
H	-2.829552	-1.139539	-1.948094
H	-1.826408	-1.919622	0.059187
H	-5.293961	0.640916	0.357781
H	-4.433431	0.201346	1.826204
H	-3.773769	1.422310	0.750808
H	-4.666169	-2.260317	1.001138
H	-5.414401	-1.717567	-0.500910
H	-3.959467	-2.710561	-0.549644
H	-2.508627	1.808777	-1.009295
H	0.597574	0.782564	2.413480
H	1.383091	-2.081799	2.542265
H	1.570371	-0.861448	3.795997
H	-2.137175	3.387813	-2.627617
H	-1.184193	2.779765	-3.984543
H	-2.910556	2.998508	-4.166991
H	-2.118069	0.668321	-5.062679
H	-1.696117	-0.587530	-3.911205
H	-3.381939	-0.206464	-4.219995
H	2.536614	1.678234	-0.802996
H	1.094384	2.175066	0.089775
H	1.025914	0.794828	-0.989979
H	4.694110	1.333476	0.411686
H	5.368076	-0.140958	1.063960
H	4.649782	-1.180218	-2.963750

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	1.429475
O1	C10	1.338615
O2	C10	1.207710
O3	C18	1.211726
C4	C6	1.512217
C4	C8	1.511578
C4	C5	1.496743
C4	C7	1.508898
C5	H23	1.084757
C5	C6	1.538175
C5	C9	1.473226
C6	H24	1.083740
C6	C10	1.472362
C7	H26	1.091143
C7	H27	1.084871
C7	H25	1.091302
C8	H29	1.091958
C8	H28	1.092079
C8	H30	1.090879
C9	H31	1.083193
C9	C11	1.337645
C11	C13	1.498062
C11	C14	1.506209
C12	C15	1.522346
C12	C16	1.509852
C12	H32	1.092331
C13	H35	1.090067
C13	H37	1.093645
C13	H36	1.093462
C14	H38	1.090052
C14	H39	1.091619
C14	H40	1.092289
C15	C18	1.510329
C15	H34	1.090325
C15	H33	1.092622
C16	C17	1.341128
C16	C19	1.482392
C17	C20	1.500004
C17	C18	1.467126
C19	H42	1.091206
C19	H41	1.088328
C19	H43	1.093202
C20	H44	1.093538
C20	C21	1.457990
C20	H45	1.092653
C21	C22	1.201585
C22	H46	1.066697

Solvation input


CPCM Dielectric	-0.03014659Eh
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	-964.16966849	Eh
Nuclear Repulsion	1779.07510500	Eh
Electronic Energy	-2743.24477349	Eh
One Electron Energy	-4843.02621660	Eh
Two Electron Energy	2099.78144311	Eh
Potential Energy	-1923.93305384	Eh
Kinetic Energy	959.76338535	Eh
Virial Ratio	2.00459101
Dispersion correction	-0.021848492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.61762	22.03642	-1.58120
y	5.70525	-5.40198	0.30327
z	-17.20190	15.85791	-1.34399
μ [Debye]			5.33080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16966849	Eh
Final Single Point Energy	-964.19151699
CPCM Dielectric	-0.03014659	Eh
Nuclear Repulsion	1779.075105	Eh
Dispersion correction	-0.021848492	Eh

Report data

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