Prallethrin_RS_CONF11_gas

Title:	Prallethrin_RS_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445757
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_CONF11_gas
O	-0.638673	0.058006	1.124527
O	-1.759297	-1.519088	2.233027
O	3.232168	-2.088139	0.093556
C	-3.258728	0.950507	-0.118268
C	-2.664167	-0.089022	-1.008080
C	-2.867254	-0.382551	0.484440
C	-2.520971	2.227311	0.202910
C	-4.751775	1.167797	-0.227216
C	-1.319383	0.045789	-1.621641
C	-1.729205	-0.670409	1.381089
C	-0.624527	-0.950268	-2.173617
C	0.577425	-0.338970	1.751554
C	0.709993	-0.708331	-2.811780
C	-1.097153	-2.372363	-2.195432
C	1.125156	-1.666725	1.232055
C	1.605295	0.690574	1.355403
C	2.640648	0.141465	0.711439
C	2.455680	-1.316218	0.596355
C	1.398396	2.126820	1.670587
C	3.842079	0.829915	0.136890
C	3.486908	1.806726	-0.884472
C	3.179593	2.614533	-1.717162
H	-3.381634	-0.619802	-1.627932
H	-3.698675	-1.037317	0.718266
H	-2.767884	2.986963	-0.541089
H	-2.831291	2.610401	1.176598
H	-1.441539	2.120829	0.220027
H	-5.161043	1.551781	0.708841
H	-4.977280	1.891685	-1.012300
H	-5.283594	0.246301	-0.466991
H	-0.884833	1.039462	-1.644652
H	0.441205	-0.353410	2.837846
H	0.473929	-2.119066	0.482394
H	1.257599	-2.406320	2.021847
H	1.018426	0.334134	-2.741187
H	1.487526	-1.315896	-2.341579
H	0.697707	-0.987921	-3.868458
H	-1.995056	-2.534115	-1.601208
H	-1.305297	-2.699423	-3.217909
H	-0.322065	-3.042361	-1.813721
H	0.994455	2.253901	2.676348
H	0.678212	2.568887	0.979411
H	2.318100	2.702672	1.588662
H	4.413809	1.324798	0.928011
H	4.505947	0.076489	-0.294248
H	2.917944	3.326878	-2.461772

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	1.336291
O1	C12	1.424657
O2	C10	1.202896
O3	C18	1.204825
C4	C7	1.509195
C4	C8	1.512704
C4	C5	1.491941
C4	C6	1.514448
C5	C9	1.484276
C5	C6	1.534607
C5	H23	1.086601
C6	H24	1.083815
C6	C10	1.477158
C7	H27	1.084806
C7	H26	1.091387
C7	H25	1.091591
C8	H29	1.091432
C8	H30	1.090632
C8	H28	1.091397
C9	H31	1.084781
C9	C11	1.334028
C11	C14	1.498735
C11	C13	1.498909
C12	H32	1.094895
C12	C15	1.527358
C12	C16	1.507784
C13	H35	1.089425
C13	H36	1.093061
C13	H37	1.093110
C14	H38	1.088805
C14	H40	1.093326
C14	H39	1.093504
C15	H33	1.091192
C15	H34	1.090098
C15	C18	1.515673
C16	C19	1.484908
C16	C17	1.337223
C17	C18	1.473872
C17	C20	1.499169
C19	H42	1.091702
C19	H41	1.091271
C19	H43	1.088197
C20	C21	1.457219
C20	H44	1.094375
C20	H45	1.092818
C21	C22	1.200153
C22	H46	1.063174

Total SCF energy

	Value	Units
Total Energy	-964.14224354	Eh
Nuclear Repulsion	1894.96033433	Eh
Electronic Energy	-2859.10257788	Eh
One Electron Energy	-5074.51006343	Eh
Two Electron Energy	2215.40748556	Eh
Potential Energy	-1923.97047033	Eh
Kinetic Energy	959.82822679	Eh
Virial Ratio	2.00449457
Dispersion correction	-0.027411838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.23835	11.61632	-0.62204
y	7.33816	-5.92563	1.41254
z	-9.19410	9.11504	-0.07907
μ [Debye]			3.92824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14224354	Eh
Final Single Point Energy	-964.16965538
Nuclear Repulsion	1894.96033433	Eh
Dispersion correction	-0.027411838	Eh

Report data

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