Prallethrin_RR_CONF40_gas

Title:	Prallethrin_RR_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445846
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_RR_CONF40_gas
O	0.373709	-1.502015	-0.287474
O	0.008041	0.702218	-0.175083
O	3.978166	0.822157	-2.331111
C	-2.597758	-0.300141	1.290802
C	-2.913337	0.184707	-0.092049
C	-1.809591	-0.828568	0.103691
C	-1.965069	0.661790	2.266126
C	-3.532140	-1.283263	1.953606
C	-4.145369	-0.206300	-0.809016
C	-0.407226	-0.426007	-0.132559
C	-5.085886	0.621009	-1.269271
C	1.766525	-1.316274	-0.522886
C	-6.286031	0.094313	-1.997417
C	-5.050511	2.111281	-1.117348
C	2.146259	-0.706559	-1.869670
C	2.477956	-0.469763	0.504528
C	3.374515	0.340059	-0.070231
C	3.280999	0.244928	-1.536392
C	2.199043	-0.634171	1.954394
C	4.343626	1.278450	0.584648
C	5.266215	0.623023	1.502920
C	6.023812	0.087207	2.264248
H	-2.544329	1.182964	-0.302295
H	-2.032483	-1.853903	-0.171423
H	-1.345552	1.411721	1.780211
H	-1.347339	0.130351	2.993928
H	-2.745491	1.185136	2.821438
H	-3.014510	-1.834255	2.740613
H	-3.945051	-2.012130	1.257770
H	-4.372344	-0.757689	2.410715
H	-4.288296	-1.270259	-0.974747
H	2.156112	-2.335692	-0.448209
H	1.328832	-0.133463	-2.309428
H	2.458370	-1.445860	-2.607334
H	-7.210431	0.376933	-1.487597
H	-6.347561	0.511268	-3.005804
H	-6.270196	-0.991205	-2.085693
H	-5.034695	2.600397	-2.094540
H	-5.951699	2.463986	-0.609985
H	-4.195335	2.472151	-0.550692
H	1.929676	-1.662279	2.198222
H	1.356458	-0.002386	2.245708
H	3.053570	-0.348888	2.565026
H	4.916440	1.785236	-0.196098
H	3.799229	2.061978	1.120171
H	6.704521	-0.387320	2.928654

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	1.338526
O1	C12	1.424730
O2	C10	1.202974
O3	C18	1.204497
C4	C6	1.519761
C4	C8	1.509605
C4	C7	1.508928
C4	C5	1.498981
C5	H23	1.084844
C5	C6	1.511058
C5	C9	1.478117
C6	H24	1.084749
C6	C10	1.478004
C7	H25	1.087341
C7	H26	1.092572
C7	H27	1.091477
C8	H28	1.091290
C8	H30	1.091384
C8	H29	1.089004
C9	H31	1.086234
C9	C11	1.334484
C11	C14	1.498413
C11	C13	1.499318
C12	C15	1.526361
C12	H32	1.093877
C12	C16	1.509402
C13	H37	1.089217
C13	H36	1.092923
C13	H35	1.092843
C14	H39	1.092684
C14	H38	1.092881
C14	H40	1.087498
C15	H33	1.090877
C15	H34	1.090013
C15	C18	1.517905
C16	C19	1.485575
C16	C17	1.337900
C17	C20	1.499540
C17	C18	1.472217
C19	H41	1.090420
C19	H43	1.088336
C19	H42	1.092687
C20	C21	1.457388
C20	H45	1.094107
C20	H44	1.092937
C21	C22	1.200280
C22	H46	1.063003

Total SCF energy

	Value	Units
Total Energy	-964.14668726	Eh
Nuclear Repulsion	1769.49666828	Eh
Electronic Energy	-2733.64335554	Eh
One Electron Energy	-4823.66441503	Eh
Two Electron Energy	2090.02105949	Eh
Potential Energy	-1923.97165618	Eh
Kinetic Energy	959.82496892	Eh
Virial Ratio	2.00450261
Dispersion correction	-0.022160683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.95736	29.44507	-1.51229
y	0.89424	-1.80450	-0.91026
z	7.69029	-6.65397	1.03632
μ [Debye]			5.20266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14668726	Eh
Final Single Point Energy	-964.16884794
Nuclear Repulsion	1769.49666828	Eh
Dispersion correction	-0.022160683	Eh

Report data

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