Prallethrin_RS_CONF91_gas

Title:	Prallethrin_RS_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462607
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_RS_CONF91_gas
O	-0.500637	-0.317101	0.949353
O	-1.619449	-1.359446	2.572036
O	3.781547	-1.892045	1.838406
C	-3.353631	0.233828	-0.126865
C	-2.651361	-0.769004	-0.989769
C	-2.718909	-0.991715	0.509243
C	-2.765147	1.604309	0.102476
C	-4.864359	0.238292	-0.146918
C	-1.383517	-0.513270	-1.723670
C	-1.582100	-0.916244	1.455616
C	-1.232427	0.347372	-2.731066
C	0.643261	-0.177375	1.784899
C	0.088175	0.490416	-3.427879
C	-2.328171	1.221351	-3.260901
C	1.393693	-1.475690	2.068778
C	1.622343	0.680986	1.025590
C	2.836291	0.122991	0.974189
C	2.824438	-1.185838	1.652812
C	1.197076	1.974891	0.435406
C	4.076740	0.670297	0.334376
C	3.919939	0.870409	-1.100491
C	3.771917	1.039401	-2.279447
H	-3.321517	-1.442274	-1.521780
H	-3.428015	-1.740951	0.841925
H	-3.212131	2.318157	-0.591303
H	-2.986340	1.952761	1.113280
H	-1.690388	1.639478	-0.045222
H	-5.274444	-0.760760	-0.298927
H	-5.268112	0.622974	0.791090
H	-5.236900	0.873701	-0.953436
H	-0.530412	-1.122813	-1.450024
H	0.349192	0.318565	2.716663
H	1.011404	-2.299557	1.461905
H	1.334249	-1.794120	3.108401
H	0.007981	0.221021	-4.484147
H	0.436572	1.526317	-3.396547
H	0.859975	-0.131617	-2.975910
H	-3.287629	1.040341	-2.780849
H	-2.081750	2.278900	-3.137120
H	-2.458525	1.059201	-4.333840
H	2.043217	2.612793	0.188214
H	0.533635	2.518847	1.109672
H	0.641264	1.794352	-0.488122
H	4.360239	1.617553	0.803129
H	4.902589	-0.021152	0.519063
H	3.647461	1.179649	-3.325959

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	1.335978
O1	C12	1.423434
O2	C10	1.201756
O3	C18	1.203840
C4	C8	1.510868
C4	C6	1.519691
C4	C5	1.497818
C4	C7	1.509016
C5	C9	1.487091
C5	H23	1.088778
C5	C6	1.516971
C6	H24	1.083911
C6	C10	1.481098
C7	H26	1.091820
C7	H27	1.085430
C7	H25	1.091193
C8	H30	1.092247
C8	H29	1.091263
C8	H28	1.090588
C9	H31	1.083611
C9	C11	1.333559
C11	C14	1.498406
C11	C13	1.500000
C12	H32	1.095727
C12	C15	1.526223
C12	C16	1.507294
C13	H35	1.093026
C13	H37	1.089439
C13	H36	1.093368
C14	H39	1.092911
C14	H40	1.092924
C14	H38	1.088014
C15	C18	1.517917
C15	H34	1.088920
C15	H33	1.092335
C16	C19	1.484372
C16	C17	1.337038
C17	C20	1.499206
C17	C18	1.474348
C19	H41	1.088107
C19	H42	1.091181
C19	H43	1.092898
C20	H44	1.094255
C20	C21	1.457215
C20	H45	1.092812
C21	C22	1.200169
C22	H46	1.063177

Total SCF energy

	Value	Units
Total Energy	-964.14187943	Eh
Nuclear Repulsion	1858.04733742	Eh
Electronic Energy	-2822.18921685	Eh
One Electron Energy	-5000.43344667	Eh
Two Electron Energy	2178.24422982	Eh
Potential Energy	-1923.97345529	Eh
Kinetic Energy	959.83157586	Eh
Virial Ratio	2.00449069
Dispersion correction	-0.026604268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.59929	16.52356	-1.07573
y	13.40917	-11.93358	1.47559
z	-16.22445	15.21276	-1.01170
μ [Debye]			5.30627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14187943	Eh
Final Single Point Energy	-964.1684837
Nuclear Repulsion	1858.04733742	Eh
Dispersion correction	-0.026604268	Eh

Report data

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