Allethrin_CONF50_gas

Title:	Allethrin_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453285
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_CONF50_gas
O	0.292833	1.672297	-0.734452
O	0.280012	-0.562807	-0.642893
O	4.676609	-0.085322	-1.260506
C	-2.567118	-0.210961	-1.915308
C	-2.667993	-0.495027	-0.449933
C	-1.769101	0.630934	-0.935256
C	-1.878959	-1.225546	-2.796781
C	-3.696712	0.502057	-2.622176
C	-3.859138	-0.190547	0.360750
C	-0.310351	0.480083	-0.761717
C	-4.265441	-0.840023	1.454843
C	1.700628	1.735776	-0.509484
C	-5.512929	-0.421449	2.175738
C	-3.561931	-2.012260	2.069263
C	2.597202	1.124642	-1.583690
C	2.159458	1.108870	0.784581
C	3.303550	0.431163	0.629244
C	3.680164	0.405443	-0.796325
C	1.407671	1.331533	2.045416
C	4.130505	-0.230393	1.678604
C	3.615515	-1.557327	2.158722
C	2.508020	-2.167137	1.759893
H	-2.107311	-1.370846	-0.143739
H	-2.135971	1.641334	-0.794126
H	-2.613788	-1.940180	-3.171663
H	-1.420933	-0.742664	-3.662375
H	-1.105550	-1.786512	-2.278357
H	-4.137249	1.302185	-2.029066
H	-3.339473	0.948133	-3.551593
H	-4.492832	-0.200212	-2.874672
H	-4.460556	0.651908	0.033392
H	1.874610	2.813711	-0.444894
H	-5.297259	-0.153599	3.213075
H	-5.995951	0.432957	1.703020
H	-6.238031	-1.238496	2.210657
H	-2.649308	-2.300464	1.553269
H	-3.296701	-1.796840	3.107146
H	-4.218254	-2.885669	2.092617
H	3.035010	1.867921	-2.250411
H	2.072741	0.399385	-2.205928
H	1.098004	2.372977	2.148827
H	1.993798	1.052794	2.919048
H	0.499376	0.725055	2.063940
H	5.143573	-0.369785	1.289806
H	4.239083	0.434256	2.542890
H	4.240962	-2.037919	2.905032
H	2.232365	-3.129257	2.170142
H	1.848137	-1.749662	1.010950

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	1.336394
O1	C12	1.427069
O2	C10	1.204270
O3	C18	1.203834
C4	C6	1.518592
C4	C8	1.511304
C4	C7	1.509947
C4	C5	1.496059
C5	H23	1.084056
C5	C6	1.520307
C5	C9	1.472665
C6	C10	1.476761
C6	H24	1.084168
C7	H26	1.091886
C7	H27	1.087018
C7	H25	1.091427
C8	H29	1.091063
C8	H28	1.089063
C8	H30	1.091212
C9	H31	1.085632
C9	C11	1.335642
C11	C13	1.500373
C11	C14	1.498859
C12	C16	1.509351
C12	H32	1.093794
C12	C15	1.526843
C13	H34	1.089395
C13	H33	1.092852
C13	H35	1.092958
C14	H37	1.092682
C14	H36	1.087287
C14	H38	1.092771
C15	H39	1.090255
C15	H40	1.090063
C15	C18	1.519868
C16	C17	1.338792
C16	C19	1.484745
C17	C18	1.474702
C17	C20	1.490861
C19	H42	1.088335
C19	H41	1.091418
C19	H43	1.092318
C20	H44	1.094030
C20	C21	1.502159
C20	H45	1.095691
C21	H46	1.085878
C21	C22	1.325699
C22	H47	1.081649
C22	H48	1.081964

Total SCF energy

	Value	Units
Total Energy	-965.40372026	Eh
Nuclear Repulsion	1842.59681459	Eh
Electronic Energy	-2808.00053485	Eh
One Electron Energy	-4971.46551117	Eh
Two Electron Energy	2163.46497632	Eh
Potential Energy	-1926.44564735	Eh
Kinetic Energy	961.04192709	Eh
Virial Ratio	2.00453861
Dispersion correction	-0.023824518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.48523	21.87524	-1.60999
y	-5.80389	6.73472	0.93084
z	7.17996	-6.48534	0.69463
μ [Debye]			5.04598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40372026	Eh
Final Single Point Energy	-965.42754477
Nuclear Repulsion	1842.59681459	Eh
Dispersion correction	-0.023824518	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License