Allethrin_RS_CONF3_gas

Title:	Allethrin_RS_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453668
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_RS_CONF3_gas
O	0.324716	1.253382	0.297621
O	0.858877	1.732950	2.417139
O	-3.862472	1.222847	-1.668364
C	3.286502	1.462069	-0.364841
C	3.005562	0.032614	-0.038081
C	2.593783	1.135744	0.942337
C	2.580287	2.167053	-1.497751
C	4.717844	1.927359	-0.210567
C	2.025012	-0.790532	-0.783254
C	1.189162	1.414810	1.304792
C	1.648162	-2.025654	-0.448873
C	-1.069224	1.415234	0.553673
C	2.127598	-2.739529	0.779067
C	0.688549	-2.801055	-1.298965
C	-1.772797	1.972345	-0.676904
C	-1.734158	0.083344	0.808461
C	-2.819386	-0.085255	0.039844
C	-2.963749	1.053458	-0.884042
C	-1.205239	-0.846868	1.836175
C	-3.780880	-1.231868	0.035964
C	-3.244817	-2.409943	-0.720510
C	-3.102044	-3.628926	-0.217914
H	3.866036	-0.525073	0.319953
H	3.222795	1.224471	1.820434
H	2.529748	3.239495	-1.303319
H	3.146953	2.028916	-2.420276
H	1.568293	1.819798	-1.677078
H	4.761196	2.999399	-0.010671
H	5.227779	1.418378	0.608342
H	5.285238	1.734757	-1.122749
H	1.610619	-0.364852	-1.690004
H	-1.204550	2.063805	1.423159
H	2.693202	-2.101938	1.455345
H	2.756767	-3.593028	0.514162
H	1.283753	-3.147082	1.340838
H	1.125923	-3.749709	-1.620397
H	0.393661	-2.248900	-2.190627
H	-0.220655	-3.044898	-0.743499
H	-1.126357	1.922317	-1.555776
H	-2.091223	3.009220	-0.568845
H	-1.062054	-0.338017	2.790295
H	-1.858343	-1.703840	1.985061
H	-0.227383	-1.225025	1.529639
H	-4.711072	-0.896694	-0.431644
H	-4.028719	-1.528564	1.057644
H	-2.962893	-2.221136	-1.751741
H	-2.716551	-4.445783	-0.812727
H	-3.374555	-3.860210	0.805094

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	1.426474
O1	C10	1.337056
O2	C10	1.203170
O3	C18	1.204806
C4	C8	1.512956
C4	C7	1.509711
C4	C5	1.492997
C4	C6	1.514946
C5	H23	1.086102
C5	C9	1.481327
C5	C6	1.532213
C6	H24	1.083782
C6	C10	1.477231
C7	H26	1.091442
C7	H25	1.091096
C7	H27	1.084839
C8	H28	1.091379
C8	H29	1.090737
C8	H30	1.091379
C9	C11	1.333924
C9	H31	1.084030
C11	C14	1.498252
C11	C13	1.499104
C12	H32	1.093144
C12	C16	1.510293
C12	C15	1.523059
C13	H35	1.092593
C13	H33	1.088018
C13	H34	1.092927
C14	H36	1.092959
C14	H37	1.089447
C14	H38	1.093002
C15	H40	1.090037
C15	H39	1.092155
C15	C18	1.518429
C16	C19	1.483660
C16	C17	1.340492
C17	C18	1.473456
C17	C20	1.496398
C19	H41	1.090769
C19	H43	1.092323
C19	H42	1.087710
C20	H45	1.092375
C20	H44	1.093735
C20	C21	1.499159
C21	C22	1.326238
C21	H46	1.085618
C22	H48	1.083651
C22	H47	1.081509

Total SCF energy

	Value	Units
Total Energy	-965.39987433	Eh
Nuclear Repulsion	1906.52900800	Eh
Electronic Energy	-2871.92888233	Eh
One Electron Energy	-5098.86366690	Eh
Two Electron Energy	2226.93478458	Eh
Potential Energy	-1926.45378519	Eh
Kinetic Energy	961.05391086	Eh
Virial Ratio	2.00452208
Dispersion correction	-0.027520001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.21525	-12.02449	1.19076
y	-13.19359	12.52835	-0.66524
z	-2.44781	2.59008	0.14227
μ [Debye]			3.48578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39987433	Eh
Final Single Point Energy	-965.42739433
Nuclear Repulsion	1906.529008	Eh
Dispersion correction	-0.027520001	Eh

Report data

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