Prallethrin_RR_CONF52_gas

Title:	Prallethrin_RR_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462489
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_CONF52_gas
O	0.333485	-1.039129	-0.099612
O	-0.762286	-1.153915	1.854164
O	4.859968	-1.423010	-0.914210
C	-3.227952	-1.722335	0.003729
C	-3.232236	-0.297875	0.434432
C	-1.975598	-0.879397	-0.187955
C	-3.272658	-2.810091	1.048440
C	-3.944939	-2.093460	-1.273246
C	-4.010327	0.750417	-0.270204
C	-0.775396	-1.045225	0.655389
C	-3.593358	2.005238	-0.445461
C	1.603729	-1.163063	0.539240
C	-4.455759	3.035476	-1.106694
C	-2.244372	2.469399	0.031041
C	2.558851	-1.963476	-0.336912
C	2.255435	0.191068	0.689807
C	3.483005	0.210692	0.157093
C	3.802244	-1.098750	-0.439315
C	1.552929	1.299776	1.383648
C	4.463691	1.345024	0.131471
C	3.954962	2.513957	-0.574493
C	3.521414	3.473273	-1.150306
H	-3.141330	-0.156088	1.509557
H	-1.769828	-0.598258	-1.214541
H	-2.780284	-3.716054	0.690052
H	-4.311873	-3.065330	1.263595
H	-2.801957	-2.519772	1.984003
H	-3.881644	-1.311631	-2.030075
H	-5.002892	-2.281265	-1.078936
H	-3.522077	-3.004338	-1.699875
H	-5.001992	0.476444	-0.618497
H	1.474134	-1.621338	1.523113
H	2.143887	-2.108884	-1.336519
H	2.797413	-2.949345	0.062012
H	-4.641818	3.877402	-0.435209
H	-3.966300	3.447115	-1.992847
H	-5.419931	2.630441	-1.411223
H	-1.448242	1.796866	-0.292040
H	-2.006440	3.465039	-0.342648
H	-2.199627	2.512622	1.121728
H	0.740795	1.683485	0.761544
H	2.214545	2.136373	1.597245
H	1.102671	0.953388	2.314420
H	4.737966	1.631644	1.151308
H	5.384844	1.002417	-0.346457
H	3.146213	4.322308	-1.668441

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	1.341522
O1	C12	1.427239
O2	C10	1.203764
O3	C18	1.203931
C4	C5	1.488156
C4	C6	1.521735
C4	C7	1.508851
C4	C8	1.510784
C5	C9	1.483527
C5	H23	1.088238
C5	C6	1.518115
C6	H24	1.084094
C6	C10	1.476216
C7	H26	1.091516
C7	H27	1.086795
C7	H25	1.091624
C8	H28	1.089978
C8	H29	1.091921
C8	H30	1.091111
C9	C11	1.333849
C9	H31	1.086172
C11	C13	1.497449
C11	C14	1.504082
C12	H32	1.093077
C12	C16	1.510318
C12	C15	1.523339
C13	H35	1.092863
C13	H36	1.092833
C13	H37	1.089229
C14	H38	1.091103
C14	H39	1.089750
C14	H40	1.092460
C15	H34	1.089949
C15	C18	1.517980
C15	H33	1.092041
C16	C17	1.338319
C16	C19	1.484643
C17	C20	1.499704
C17	C18	1.473857
C19	H41	1.092615
C19	H42	1.087775
C19	H43	1.090437
C20	C21	1.457256
C20	H45	1.092848
C20	H44	1.094278
C21	C22	1.199922
C22	H46	1.063062

Total SCF energy

	Value	Units
Total Energy	-964.14790394	Eh
Nuclear Repulsion	1782.41503895	Eh
Electronic Energy	-2746.56294289	Eh
One Electron Energy	-4849.33561212	Eh
Two Electron Energy	2102.77266923	Eh
Potential Energy	-1923.96423516	Eh
Kinetic Energy	959.81633122	Eh
Virial Ratio	2.00451292
Dispersion correction	-0.022721077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.35069	24.99039	-1.36030
y	6.17930	-5.63740	0.54190
z	-0.77809	0.89483	0.11674
μ [Debye]			3.73367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14790394	Eh
Final Single Point Energy	-964.17062502
Nuclear Repulsion	1782.41503895	Eh
Dispersion correction	-0.022721077	Eh

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