Prallethrin_RS_CONF60_gas

Title:	Prallethrin_RS_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405623
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_CONF60_gas
O	0.227851	-0.685810	0.778005
O	-1.233044	1.011555	0.797784
O	4.133381	-1.004327	3.267296
C	-3.254408	-1.195237	-0.125832
C	-2.757475	-0.583452	-1.398156
C	-1.759264	-1.039147	-0.338970
C	-3.994598	-0.347515	0.878042
C	-3.767847	-2.614066	-0.194100
C	-2.981722	0.833715	-1.749257
C	-0.938802	-0.104406	0.456439
C	-3.606765	1.265360	-2.848003
C	1.149461	0.023508	1.602402
C	-3.780801	2.733810	-3.099714
C	-4.197574	0.383154	-3.906288
C	1.792494	-0.912842	2.616677
C	2.299924	0.559117	0.785921
C	3.480178	0.224020	1.321361
C	3.277557	-0.619424	2.513184
C	2.051585	1.380377	-0.425003
C	4.851593	0.611563	0.854519
C	5.180573	0.055295	-0.451459
C	5.437524	-0.395153	-1.533715
H	-2.763929	-1.259370	-2.246764
H	-1.236260	-1.957668	-0.577937
H	-3.656909	0.683260	0.914794
H	-5.056350	-0.338815	0.626047
H	-3.896828	-0.766797	1.880987
H	-3.234136	-3.208018	-0.937370
H	-3.662765	-3.116145	0.769416
H	-4.826270	-2.624819	-0.460618
H	-2.619462	1.578558	-1.052433
H	0.635424	0.854847	2.092341
H	1.621041	-1.956084	2.342072
H	1.430286	-0.778372	3.635698
H	-3.359708	3.339756	-2.298558
H	-3.300143	3.032579	-4.034993
H	-4.838031	2.994050	-3.197322
H	-4.028388	-0.678560	-3.740155
H	-5.278846	0.533482	-3.964318
H	-3.797026	0.635377	-4.891334
H	1.311304	2.156669	-0.225322
H	1.649147	0.758745	-1.227755
H	2.960319	1.845752	-0.800784
H	4.944559	1.700990	0.815383
H	5.583002	0.268272	1.590404
H	5.673196	-0.801623	-2.487265

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	1.425527
O1	C10	1.342578
O2	C10	1.203521
O3	C18	1.203856
C4	C6	1.518304
C4	C8	1.510416
C4	C7	1.508071
C4	C5	1.496674
C5	C6	1.525109
C5	H23	1.084916
C5	C9	1.477133
C6	H24	1.083660
C6	C10	1.476338
C7	H26	1.091281
C7	H27	1.091446
C7	H25	1.085303
C8	H29	1.091553
C8	H28	1.090906
C8	H30	1.091516
C9	H31	1.082399
C9	C11	1.335754
C11	C13	1.499997
C11	C14	1.499103
C12	C15	1.522825
C12	H32	1.093343
C12	C16	1.509001
C13	H35	1.089193
C13	H36	1.093180
C13	H37	1.093155
C14	H40	1.092873
C14	H39	1.093213
C14	H38	1.087870
C15	C18	1.517306
C15	H34	1.089808
C15	H33	1.092318
C16	C17	1.338651
C16	C19	1.484075
C17	C20	1.499637
C17	C18	1.474074
C19	H43	1.087926
C19	H41	1.091108
C19	H42	1.092151
C20	H44	1.094087
C20	H45	1.092856
C20	C21	1.457134
C21	C22	1.200086
C22	H46	1.063022

Total SCF energy

	Value	Units
Total Energy	-964.14755764	Eh
Nuclear Repulsion	1752.17806766	Eh
Electronic Energy	-2716.32562530	Eh
One Electron Energy	-4788.96855090	Eh
Two Electron Energy	2072.64292560	Eh
Potential Energy	-1923.96449244	Eh
Kinetic Energy	959.81693480	Eh
Virial Ratio	2.00451193
Dispersion correction	-0.021171220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.99860	26.79127	-1.20733
y	3.06976	-3.00519	0.06457
z	-16.27193	15.17729	-1.09464
μ [Debye]			4.14558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14755764	Eh
Final Single Point Energy	-964.16872886
Nuclear Repulsion	1752.17806766	Eh
Dispersion correction	-0.021171220	Eh

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