Allethrin_RR_CONF23_gas

Title:	Allethrin_RR_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453481
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF23_gas
O	-0.058973	-0.368438	0.070009
O	0.938382	0.488412	-1.748112
O	-4.181858	-2.456090	0.332722
C	2.779917	1.779907	0.463123
C	3.481935	0.666935	-0.235006
C	2.100413	0.423708	0.338792
C	3.210292	2.153420	1.861674
C	2.298134	2.960475	-0.344259
C	4.667117	-0.013782	0.345910
C	0.963788	0.204162	-0.578230
C	4.989266	-1.292201	0.144887
C	-1.246165	-0.693234	-0.656628
C	6.216700	-1.895093	0.756066
C	4.168385	-2.223649	-0.692457
C	-1.858264	-1.974701	-0.118273
C	-2.312421	0.353590	-0.457585
C	-3.492329	-0.181126	-0.078830
C	-3.326253	-1.646078	0.083654
C	-1.995835	1.779296	-0.728972
C	-4.733366	0.545526	0.128654
C	-5.905308	0.033964	0.514533
C	-7.137172	0.850770	0.703237
H	3.481934	0.753609	-1.318923
H	2.052632	-0.146049	1.259803
H	2.390793	2.632769	2.399257
H	3.528508	1.290533	2.446336
H	4.042542	2.859752	1.831950
H	2.029608	2.696064	-1.364236
H	1.429522	3.428712	0.124248
H	3.086423	3.714055	-0.394512
H	5.329080	0.593696	0.956328
H	-1.006627	-0.774482	-1.720716
H	5.958168	-2.740095	1.399302
H	6.889247	-2.283765	-0.012521
H	6.773006	-1.175382	1.355454
H	4.773007	-2.650316	-1.496315
H	3.809369	-3.066272	-0.095955
H	3.305330	-1.742530	-1.147306
H	-1.420706	-2.239048	0.846938
H	-1.737129	-2.834358	-0.777241
H	-1.549041	1.893478	-1.717722
H	-1.262804	2.154103	-0.010696
H	-2.869848	2.423181	-0.670121
H	-4.688279	1.615343	-0.053164
H	-5.994199	-1.027680	0.703662
H	-7.941870	0.498595	0.054113
H	-7.508257	0.766981	1.727041
H	-6.969589	1.906498	0.490531

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	1.429307
O1	C10	1.339449
O2	C10	1.204187
O3	C18	1.204248
C4	C6	1.521992
C4	C7	1.510192
C4	C8	1.509212
C4	C5	1.489604
C5	C6	1.515588
C5	H23	1.087377
C5	C9	1.485091
C6	H24	1.084051
C6	C10	1.476837
C7	H26	1.089800
C7	H25	1.091031
C7	H27	1.091984
C8	H29	1.092351
C8	H30	1.091699
C8	H28	1.087370
C9	C11	1.333621
C9	H31	1.086202
C11	C13	1.497869
C11	C14	1.497527
C12	C16	1.507435
C12	H32	1.093738
C12	C15	1.518766
C13	H33	1.092987
C13	H35	1.089370
C13	H34	1.092754
C14	H36	1.092612
C14	H38	1.087762
C14	H37	1.093033
C15	H40	1.089919
C15	C18	1.517814
C15	H39	1.092231
C16	C19	1.485434
C16	C17	1.349652
C17	C18	1.483262
C17	C20	1.453013
C19	H42	1.092582
C19	H41	1.091004
C19	H43	1.087175
C20	H44	1.086093
C20	C21	1.335682
C21	H45	1.082016
C21	C22	1.490057
C22	H48	1.089903
C22	H47	1.092199
C22	H46	1.092212

Total SCF energy

	Value	Units
Total Energy	-965.41427037	Eh
Nuclear Repulsion	1778.15926050	Eh
Electronic Energy	-2743.57353087	Eh
One Electron Energy	-4842.47285997	Eh
Two Electron Energy	2098.89932909	Eh
Potential Energy	-1926.45316473	Eh
Kinetic Energy	961.03889436	Eh
Virial Ratio	2.00455276
Dispersion correction	-0.022025206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.08455	-14.21423	0.87032
y	8.53042	-7.75039	0.78002
z	4.43742	-4.08329	0.35413
μ [Debye]			3.10402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41427037	Eh
Final Single Point Energy	-965.43629558
Nuclear Repulsion	1778.1592605	Eh
Dispersion correction	-0.022025206	Eh

Report data

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