Allethrin_RS_CONF6_gas

Title:	Allethrin_RS_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453676
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_CONF6_gas
O	0.003920	1.656307	1.319383
O	0.163050	0.866633	-0.766881
O	-3.993669	1.709902	-1.162921
C	3.205830	1.350837	-0.547127
C	2.979385	0.049404	0.148859
C	2.140983	1.282712	0.522991
C	2.859990	1.536228	-2.004658
C	4.447162	2.117703	-0.148395
C	2.367831	-1.126072	-0.508130
C	0.692399	1.244985	0.243964
C	2.117950	-2.296093	0.084644
C	-1.416050	1.520969	1.311244
C	2.387818	-2.582961	1.531471
C	1.515746	-3.436265	-0.680248
C	-2.181964	2.380907	0.308171
C	-1.880340	0.108539	1.053028
C	-2.885650	0.065146	0.171668
C	-3.152287	1.416259	-0.352474
C	-1.238588	-1.037913	1.745763
C	-3.609896	-1.144284	-0.328753
C	-2.731147	-1.981156	-1.210160
C	-2.475151	-3.268569	-1.020998
H	3.715352	-0.192235	0.908885
H	2.393103	1.741964	1.471824
H	2.709997	2.595080	-2.221391
H	3.690539	1.189666	-2.622274
H	1.962130	1.013220	-2.316213
H	4.698690	1.975746	0.903661
H	5.304702	1.790678	-0.738922
H	4.315882	3.187961	-0.316384
H	2.114007	-1.029205	-1.556685
H	-1.683930	1.798253	2.334651
H	2.700569	-1.707265	2.096386
H	3.161579	-3.347464	1.639340
H	1.493369	-2.981659	2.016776
H	1.373500	-3.193023	-1.732110
H	0.540089	-3.707711	-0.268301
H	2.143129	-4.329162	-0.620891
H	-1.538725	2.827095	-0.449692
H	-2.728897	3.196125	0.784056
H	-0.913765	-0.774485	2.753010
H	-1.904202	-1.897150	1.806840
H	-0.353761	-1.357600	1.188256
H	-4.485581	-0.813062	-0.893843
H	-3.980854	-1.745997	0.505635
H	-2.280773	-1.464555	-2.051421
H	-1.835586	-3.823395	-1.693748
H	-2.900336	-3.820045	-0.190420

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	1.341535
O1	C12	1.426428
O2	C10	1.202151
O3	C18	1.204564
C4	C5	1.493118
C4	C6	1.511189
C4	C8	1.512606
C4	C7	1.509428
C5	C6	1.537511
C5	H23	1.085208
C5	C9	1.478978
C6	C10	1.475695
C6	H24	1.083864
C7	H26	1.091497
C7	H25	1.091164
C7	H27	1.084784
C8	H30	1.091287
C8	H28	1.090981
C8	H29	1.091349
C9	C11	1.335204
C9	H31	1.083179
C11	C13	1.499477
C11	C14	1.499234
C12	C15	1.527178
C12	H32	1.093622
C12	C16	1.509039
C13	H33	1.088019
C13	H35	1.092941
C13	H34	1.093072
C14	H36	1.088951
C14	H38	1.092885
C14	H37	1.093293
C15	H40	1.090955
C15	H39	1.089585
C15	C18	1.519383
C16	C17	1.337657
C16	C19	1.485288
C17	C18	1.473542
C17	C20	1.495886
C19	H41	1.090619
C19	H42	1.088605
C19	H43	1.093587
C20	H44	1.093553
C20	C21	1.499811
C20	H45	1.093559
C21	C22	1.326178
C21	H46	1.085096
C22	H47	1.081419
C22	H48	1.083867

Total SCF energy

	Value	Units
Total Energy	-965.39866595	Eh
Nuclear Repulsion	1909.64065057	Eh
Electronic Energy	-2875.03931652	Eh
One Electron Energy	-5105.66837885	Eh
Two Electron Energy	2230.62906233	Eh
Potential Energy	-1926.45020236	Eh
Kinetic Energy	961.05153641	Eh
Virial Ratio	2.00452331
Dispersion correction	-0.026890998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.01193	-15.61433	1.39761
y	-14.45988	13.99964	-0.46025
z	1.10014	0.27559	1.37574
μ [Debye]			5.12018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39866595	Eh
Final Single Point Energy	-965.42555694
Nuclear Repulsion	1909.64065057	Eh
Dispersion correction	-0.026890998	Eh

Report data

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