Allethrin_CONF60_gas

Title:	Allethrin_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453291
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_CONF60_gas
O	0.400491	0.613559	-0.135047
O	-0.771254	0.445326	1.770209
O	4.749721	1.983289	-0.801251
C	-2.548460	-1.393769	-0.068042
C	-3.218074	-0.073250	0.169342
C	-1.790768	-0.101434	-0.322953
C	-2.211408	-2.256472	1.123225
C	-2.918908	-2.195603	-1.292307
C	-4.278714	0.451383	-0.716643
C	-0.702959	0.343361	0.573168
C	-5.529969	0.747379	-0.360117
C	1.577980	1.042773	0.551122
C	-6.506693	1.296515	-1.356659
C	-6.079487	0.569685	1.022762
C	2.366815	2.005613	-0.325895
C	2.514157	-0.118376	0.794237
C	3.745010	0.127912	0.326203
C	3.777382	1.445545	-0.338931
C	2.042335	-1.333103	1.508101
C	4.962603	-0.736641	0.368367
C	5.065457	-1.559722	-0.883951
C	5.955462	-1.357072	-1.844503
H	-3.305340	0.193353	1.217368
H	-1.629926	0.133037	-1.369805
H	-1.344305	-2.887868	0.915531
H	-1.999633	-1.679663	2.019841
H	-3.050034	-2.919193	1.343981
H	-2.120395	-2.893656	-1.549535
H	-3.823676	-2.776928	-1.106555
H	-3.105838	-1.572973	-2.165950
H	-3.999638	0.616430	-1.753445
H	1.296485	1.496963	1.504889
H	-6.062759	1.416380	-2.344118
H	-7.376935	0.643098	-1.456060
H	-6.884731	2.271585	-1.039261
H	-5.370765	0.128974	1.719989
H	-6.405814	1.526579	1.437084
H	-6.961549	-0.074698	1.001942
H	2.356112	3.034188	0.034823
H	1.976652	2.015087	-1.345666
H	1.315838	-1.879690	0.902091
H	1.537264	-1.070930	2.438434
H	2.858162	-2.016781	1.735757
H	5.846562	-0.103773	0.467634
H	4.935457	-1.390526	1.243746
H	4.327468	-2.348700	-0.995191
H	5.973097	-1.966789	-2.737450
H	6.690194	-0.564623	-1.779162

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	1.428822
O1	C10	1.338722
O2	C10	1.203316
O3	C18	1.203475
C4	C5	1.499501
C4	C6	1.519607
C4	C8	1.509634
C4	C7	1.508966
C5	C6	1.510083
C5	C9	1.478231
C5	H23	1.084920
C6	H24	1.084779
C6	C10	1.477905
C7	H26	1.086958
C7	H25	1.092550
C7	H27	1.091433
C8	H30	1.088973
C8	H29	1.091351
C8	H28	1.091360
C9	C11	1.334303
C9	H31	1.086316
C11	C14	1.498633
C11	C13	1.499545
C12	C16	1.511224
C12	H32	1.093252
C12	C15	1.522656
C13	H35	1.092893
C13	H33	1.089275
C13	H34	1.092774
C14	H36	1.087492
C14	H37	1.092611
C14	H38	1.092564
C15	H39	1.090045
C15	C18	1.517744
C15	H40	1.091902
C16	C17	1.339669
C16	C19	1.485860
C17	C18	1.476350
C17	C20	1.493908
C19	H43	1.088493
C19	H42	1.090574
C19	H41	1.092613
C20	H45	1.092973
C20	C21	1.502112
C20	H44	1.091677
C21	C22	1.325080
C21	H46	1.086043
C22	H48	1.082625
C22	H47	1.081397

Total SCF energy

	Value	Units
Total Energy	-965.40630057	Eh
Nuclear Repulsion	1776.91402909	Eh
Electronic Energy	-2742.32032966	Eh
One Electron Energy	-4839.83557654	Eh
Two Electron Energy	2097.51524689	Eh
Potential Energy	-1926.45401698	Eh
Kinetic Energy	961.04771641	Eh
Virial Ratio	2.00453524
Dispersion correction	-0.022469499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.77183	21.46038	-1.31145
y	-11.73947	10.84919	-0.89029
z	-1.44527	1.52036	0.07509
μ [Debye]			4.03350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40630057	Eh
Final Single Point Energy	-965.42877006
Nuclear Repulsion	1776.91402909	Eh
Dispersion correction	-0.022469499	Eh

Report data

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