Allethrin_CONF159_gas

Title:	Allethrin_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453250
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_CONF159_gas
O	0.133477	0.398343	-0.131541
O	-0.680968	-0.619912	1.694260
O	4.144215	2.454356	-0.922006
C	-2.707685	-1.745604	-0.442107
C	-3.357692	-0.699679	0.400176
C	-2.035467	-0.392040	-0.264157
C	-2.142357	-2.977397	0.221185
C	-3.253044	-2.009310	-1.825441
C	-4.603039	-0.017732	-0.036821
C	-0.820263	-0.238077	0.561076
C	-4.843799	1.293481	0.006130
C	1.388578	0.663609	0.496389
C	-6.152223	1.856451	-0.461218
C	-3.866189	2.306625	0.517775
C	1.945927	1.991664	0.001255
C	2.416140	-0.365721	0.090370
C	3.504497	0.197555	-0.450722
C	3.333586	1.661647	-0.518340
C	2.178022	-1.810111	0.339534
C	4.752489	-0.468102	-0.920761
C	5.703154	-0.875661	0.169005
C	5.511573	-0.760694	1.475379
H	-3.274986	-0.874917	1.470614
H	-2.069269	0.249162	-1.137703
H	-1.792890	-2.791866	1.233827
H	-2.910759	-3.750978	0.272812
H	-1.308794	-3.385092	-0.355314
H	-3.652919	-1.109961	-2.293248
H	-2.471771	-2.404548	-2.476794
H	-4.055888	-2.748601	-1.788697
H	-5.393998	-0.668604	-0.399809
H	1.260196	0.651583	1.582030
H	-6.660460	2.391723	0.344356
H	-6.001284	2.578838	-1.267354
H	-6.825635	1.082255	-0.826742
H	-4.312246	2.889386	1.327187
H	-2.949295	1.864221	0.898576
H	-3.600292	3.020976	-0.265641
H	1.998139	2.754859	0.778384
H	1.339598	2.398772	-0.810013
H	1.343086	-2.176494	-0.262377
H	1.907119	-1.982141	1.382210
H	3.053559	-2.413250	0.109421
H	4.509121	-1.351571	-1.520467
H	5.277220	0.209933	-1.599912
H	6.636792	-1.301375	-0.185307
H	6.267028	-1.082476	2.178603
H	4.608589	-0.336983	1.895462

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	1.339540
O1	C12	1.428265
O2	C10	1.203872
O3	C18	1.203517
C4	C6	1.521735
C4	C8	1.510156
C4	C7	1.508929
C4	C5	1.491948
C5	C6	1.511377
C5	H23	1.087836
C5	C9	1.485566
C6	C10	1.476968
C6	H24	1.084143
C7	H27	1.092426
C7	H26	1.091574
C7	H25	1.087195
C8	H29	1.091266
C8	H28	1.089758
C8	H30	1.091998
C9	C11	1.333825
C9	H31	1.086743
C11	C14	1.497986
C11	C13	1.499107
C12	C16	1.510051
C12	C15	1.522999
C12	H32	1.093272
C13	H34	1.092923
C13	H35	1.089252
C13	H33	1.092598
C14	H36	1.092577
C14	H37	1.086934
C14	H38	1.093041
C15	H39	1.090469
C15	H40	1.091571
C15	C18	1.518054
C16	C17	1.339620
C16	C19	1.484940
C17	C18	1.475584
C17	C20	1.490476
C19	H42	1.090943
C19	H41	1.092544
C19	H43	1.087793
C20	C21	1.502484
C20	H44	1.095168
C20	H45	1.093764
C21	C22	1.325343
C21	H46	1.085564
C22	H47	1.081101
C22	H48	1.082303

Total SCF energy

	Value	Units
Total Energy	-965.40518435	Eh
Nuclear Repulsion	1805.87510488	Eh
Electronic Energy	-2771.28028923	Eh
One Electron Energy	-4897.73600445	Eh
Two Electron Energy	2126.45571522	Eh
Potential Energy	-1926.45014389	Eh
Kinetic Energy	961.04495954	Eh
Virial Ratio	2.00453696
Dispersion correction	-0.023710397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.98497	16.92683	-1.05814
y	-7.63460	6.82901	-0.80559
z	-1.66648	1.39879	-0.26770
μ [Debye]			3.44813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40518435	Eh
Final Single Point Energy	-965.42889475
Nuclear Repulsion	1805.87510488	Eh
Dispersion correction	-0.023710397	Eh

Report data

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