Prallethrin_RS_CONF26_gas

Title:	Prallethrin_RS_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409784
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_CONF26_gas
O	-0.014145	-0.716664	1.118047
O	-1.276033	1.129797	1.012179
O	4.123780	-1.277525	3.084453
C	-3.537069	-0.739480	0.002958
C	-2.753221	-0.455333	-1.240712
C	-2.035636	-0.926473	0.027859
C	-4.213039	0.378662	0.757091
C	-4.334704	-2.023236	0.023086
C	-2.574172	0.896344	-1.801449
C	-1.113830	-0.036376	0.761061
C	-2.709216	1.190117	-3.096775
C	1.020439	-0.030169	1.820542
C	-2.508176	2.588741	-3.595436
C	-3.064176	0.164825	-4.143235
C	1.729389	-0.985890	2.771603
C	2.096233	0.448132	0.873155
C	3.309685	0.038355	1.262817
C	3.204544	-0.809729	2.462990
C	1.762074	1.297328	-0.298018
C	4.638298	0.348420	0.639441
C	4.761197	-0.162482	-0.719488
C	4.850920	-0.576981	-1.841881
H	-2.800318	-1.240753	-1.987964
H	-1.694998	-1.954591	-0.005929
H	-4.340450	0.107703	1.806649
H	-3.675761	1.320248	0.724217
H	-5.206259	0.544401	0.336374
H	-3.841581	-2.822958	-0.531323
H	-4.485365	-2.373805	1.045772
H	-5.318258	-1.868873	-0.424221
H	-2.322579	1.696547	-1.117224
H	0.594923	0.826229	2.350590
H	1.444321	-2.020628	2.570609
H	1.522315	-0.790839	3.823866
H	-1.717357	2.626873	-4.349234
H	-3.413503	2.968424	-4.076172
H	-2.240160	3.275575	-2.793685
H	-2.272260	-0.576548	-4.271786
H	-3.977962	-0.377083	-3.895356
H	-3.222015	0.631123	-5.115340
H	1.171192	0.735233	-1.024659
H	2.651726	1.654719	-0.811531
H	1.155952	2.152676	0.003086
H	4.809555	1.429013	0.634517
H	5.426106	-0.082347	1.262440
H	4.935817	-0.953022	-2.832419

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	1.426583
O1	C10	1.341469
O2	C10	1.203881
O3	C18	1.204178
C4	C8	1.511508
C4	C6	1.513237
C4	C5	1.497288
C4	C7	1.508606
C5	H23	1.085121
C5	C6	1.531722
C5	C9	1.474285
C6	H24	1.083606
C6	C10	1.476341
C7	H26	1.084589
C7	H27	1.091310
C7	H25	1.091432
C8	H30	1.091462
C8	H29	1.091551
C8	H28	1.090915
C9	H31	1.082491
C9	C11	1.335069
C11	C14	1.507415
C11	C13	1.498409
C12	C16	1.511174
C12	H32	1.093358
C12	C15	1.523329
C13	H37	1.089210
C13	H35	1.093188
C13	H36	1.093107
C14	H40	1.089649
C14	H39	1.090923
C14	H38	1.092378
C15	C18	1.517352
C15	H34	1.090038
C15	H33	1.091946
C16	C17	1.338738
C16	C19	1.484736
C17	C20	1.499983
C17	C18	1.473335
C19	H42	1.087614
C19	H43	1.090719
C19	H41	1.092291
C20	H44	1.094091
C20	H45	1.092854
C20	C21	1.456988
C21	C22	1.199844
C22	H46	1.062911

Total SCF energy

	Value	Units
Total Energy	-964.14671086	Eh
Nuclear Repulsion	1770.26615427	Eh
Electronic Energy	-2734.41286512	Eh
One Electron Energy	-4825.17736951	Eh
Two Electron Energy	2090.76450439	Eh
Potential Energy	-1923.96159858	Eh
Kinetic Energy	959.81488772	Eh
Virial Ratio	2.00451319
Dispersion correction	-0.021613224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.16529	23.92196	-1.24333
y	4.71272	-4.55426	0.15847
z	-17.48663	16.48480	-1.00183
μ [Debye]			4.07848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14671086	Eh
Final Single Point Energy	-964.16832408
Nuclear Repulsion	1770.26615427	Eh
Dispersion correction	-0.021613224	Eh

Report data

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