Allethrin_RS_CONF183_gas

Title:	Allethrin_RS_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453638
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_CONF183_gas
O	0.177695	1.255730	0.434205
O	0.658129	2.175750	2.417570
O	-3.390362	0.654647	-2.156189
C	3.149665	1.026650	-0.056800
C	2.745795	-0.257933	0.597478
C	2.382416	1.066005	1.252141
C	2.524069	1.460400	-1.360815
C	4.602703	1.430296	0.054190
C	1.731924	-1.193353	0.043454
C	1.001101	1.563389	1.440076
C	1.903634	-1.938950	-1.048365
C	-1.204496	1.613526	0.518433
C	3.138774	-1.901655	-1.895095
C	0.844286	-2.892990	-1.510697
C	-1.735405	1.901060	-0.880915
C	-1.995725	0.418504	0.998981
C	-2.859630	-0.017069	0.072986
C	-2.759926	0.811538	-1.142151
C	-1.754097	-0.159322	2.346230
C	-3.763233	-1.206491	0.135817
C	-3.038387	-2.435243	-0.330369
C	-2.775022	-3.491354	0.427144
H	3.548348	-0.762225	1.132825
H	2.980375	1.324343	2.118158
H	1.570727	0.982102	-1.561922
H	2.380814	2.542009	-1.383274
H	3.195619	1.205653	-2.182790
H	5.041532	1.126914	1.005495
H	5.190550	0.969254	-0.742651
H	4.716865	2.511959	-0.034124
H	0.809887	-1.318866	0.600703
H	-1.322293	2.461665	1.196277
H	2.899616	-1.606684	-2.919836
H	3.588917	-2.895680	-1.957093
H	3.896069	-1.218110	-1.516800
H	0.509181	-2.643281	-2.520729
H	-0.027211	-2.884534	-0.856852
H	1.227010	-3.915929	-1.555091
H	-0.948907	1.878855	-1.636033
H	-2.215368	2.878874	-0.949191
H	-1.657661	0.621768	3.100655
H	-2.548154	-0.841942	2.644007
H	-0.820256	-0.727816	2.361110
H	-4.628659	-1.027417	-0.507649
H	-4.139374	-1.356043	1.149896
H	-2.704695	-2.420600	-1.363420
H	-2.239934	-4.347227	0.038411
H	-3.091119	-3.546941	1.462013

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	1.430232
O1	C10	1.335825
O2	C10	1.203375
O3	C18	1.204300
C4	C7	1.509955
C4	C8	1.512140
C4	C6	1.517744
C4	C5	1.497112
C5	H23	1.088576
C5	C9	1.486569
C5	C6	1.521000
C6	H24	1.083642
C6	C10	1.480115
C7	H27	1.091567
C7	H26	1.091286
C7	H25	1.085391
C8	H29	1.092282
C8	H30	1.091250
C8	H28	1.090685
C9	C11	1.333217
C9	H31	1.084635
C11	C14	1.498720
C11	C13	1.497970
C12	H32	1.092103
C12	C16	1.511637
C12	C15	1.524046
C13	H35	1.088043
C13	H34	1.092958
C13	H33	1.092840
C14	H38	1.093093
C14	H36	1.093076
C14	H37	1.089537
C15	H40	1.091396
C15	H39	1.090539
C15	C18	1.518205
C16	C19	1.485714
C16	C17	1.339225
C17	C18	1.474140
C17	C20	1.495049
C19	H41	1.090210
C19	H43	1.093374
C19	H42	1.088654
C20	H45	1.091881
C20	H44	1.093196
C20	C21	1.500854
C21	H46	1.085707
C21	C22	1.326106
C22	H48	1.083495
C22	H47	1.081643

Total SCF energy

	Value	Units
Total Energy	-965.39808399	Eh
Nuclear Repulsion	1906.55908428	Eh
Electronic Energy	-2871.95716827	Eh
One Electron Energy	-5099.02145708	Eh
Two Electron Energy	2227.06428881	Eh
Potential Energy	-1926.44082293	Eh
Kinetic Energy	961.04273894	Eh
Virial Ratio	2.00453190
Dispersion correction	-0.027543477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.22165	-13.35160	0.87005
y	-12.28881	11.81415	-0.47466
z	-4.73968	5.00175	0.26207
μ [Debye]			2.60577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39808399	Eh
Final Single Point Energy	-965.42562747
Nuclear Repulsion	1906.55908428	Eh
Dispersion correction	-0.027543477	Eh

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