Allethrin_CONF58_gas

Title:	Allethrin_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453290
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_CONF58_gas
O	0.458530	0.599712	-0.082309
O	-0.709161	0.309055	1.811535
O	4.695742	2.298651	-0.697992
C	-2.449523	-1.508644	-0.067637
C	-3.136557	-0.196022	0.157433
C	-1.695324	-0.211594	-0.304133
C	-2.138234	-2.369458	1.132284
C	-2.777789	-2.317261	-1.299719
C	-4.175532	0.326533	-0.750797
C	-0.632836	0.250605	0.612147
C	-5.381964	0.781462	-0.406067
C	1.612730	1.059494	0.622778
C	-6.329750	1.302193	-1.445024
C	-5.907148	0.827589	0.996723
C	2.325493	2.137892	-0.182976
C	2.623326	-0.053778	0.760855
C	3.827040	0.302413	0.293166
C	3.767417	1.667890	-0.263371
C	2.242900	-1.351570	1.375131
C	5.083873	-0.496158	0.271363
C	5.184139	-1.471824	-0.866836
C	4.249955	-1.732418	-1.770370
H	-3.249065	0.064902	1.203978
H	-1.520017	0.029433	-1.346962
H	-1.253340	-2.984531	0.953158
H	-1.967652	-1.792429	2.037370
H	-2.972953	-3.046945	1.320916
H	-2.929054	-1.702486	-2.185670
H	-1.971805	-3.018752	-1.521681
H	-3.689563	-2.896125	-1.142884
H	-3.918841	0.345997	-1.806049
H	1.315934	1.418257	1.611802
H	-5.908791	1.251097	-2.448453
H	-7.265267	0.737241	-1.444162
H	-6.595485	2.343625	-1.246858
H	-6.135213	1.855179	1.289825
H	-6.842998	0.269076	1.072341
H	-5.221855	0.416603	1.734227
H	2.260849	3.130658	0.262378
H	1.914677	2.208567	-1.192258
H	3.105212	-1.998299	1.524086
H	1.540996	-1.889168	0.733296
H	1.741201	-1.200514	2.331903
H	5.935335	0.188355	0.217724
H	5.204886	-1.042129	1.212928
H	6.131493	-1.998240	-0.928112
H	4.423853	-2.454703	-2.555856
H	3.286930	-1.237976	-1.769464

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	1.428539
O1	C10	1.339860
O2	C10	1.203235
O3	C18	1.203554
C4	C7	1.509209
C4	C5	1.498549
C4	C8	1.509850
C4	C6	1.518909
C5	H23	1.084433
C5	C6	1.513419
C5	C9	1.475606
C6	H24	1.084582
C6	C10	1.477186
C7	H26	1.086849
C7	H25	1.092446
C7	H27	1.091479
C8	H29	1.091314
C8	H28	1.088916
C8	H30	1.091335
C9	C11	1.334645
C9	H31	1.086198
C11	C14	1.498588
C11	C13	1.499630
C12	C16	1.509882
C12	H32	1.093146
C12	C15	1.523224
C13	H33	1.089352
C13	H35	1.092916
C13	H34	1.092869
C14	H38	1.087404
C14	H36	1.092641
C14	H37	1.092461
C15	C18	1.518720
C15	H40	1.091978
C15	H39	1.090002
C16	C17	1.339602
C16	C19	1.485370
C17	C18	1.475742
C17	C20	1.489235
C19	H41	1.088130
C19	H43	1.090840
C19	H42	1.092535
C20	H45	1.095113
C20	C21	1.502489
C20	H44	1.093811
C21	H46	1.085517
C21	C22	1.325512
C22	H47	1.081168
C22	H48	1.082539

Total SCF energy

	Value	Units
Total Energy	-965.40693598	Eh
Nuclear Repulsion	1790.54001307	Eh
Electronic Energy	-2755.94694905	Eh
One Electron Energy	-4867.03763147	Eh
Two Electron Energy	2111.09068243	Eh
Potential Energy	-1926.45223272	Eh
Kinetic Energy	961.04529674	Eh
Virial Ratio	2.00453843
Dispersion correction	-0.022814895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.14107	21.98656	-1.15451
y	-12.27662	11.30080	-0.97582
z	-2.00041	2.09045	0.09004
μ [Debye]			3.84914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40693598	Eh
Final Single Point Energy	-965.42975088
Nuclear Repulsion	1790.54001307	Eh
Dispersion correction	-0.022814895	Eh

Report data

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