Allethrin_RS_CONF119_gas

Title:	Allethrin_RS_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453622
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_CONF119_gas
O	-0.124707	0.178585	0.308769
O	1.130117	-0.645705	-1.355895
O	-4.338059	-0.959681	1.718412
C	3.307304	1.375868	-0.519433
C	3.415657	0.322384	0.529604
C	2.051462	0.935457	0.198159
C	3.550430	1.043242	-1.971541
C	3.792435	2.759546	-0.150631
C	3.732239	-1.091947	0.212022
C	1.011804	0.073915	-0.401482
C	3.324586	-2.142143	0.924657
C	-1.234124	-0.652146	-0.036599
C	2.438053	-2.027787	2.127151
C	3.719361	-3.538128	0.552536
C	-1.962511	-1.097805	1.225170
C	-2.257449	0.134665	-0.818344
C	-3.466540	0.098779	-0.242585
C	-3.407519	-0.684995	1.005910
C	-1.881580	0.823366	-2.078863
C	-4.725672	0.745645	-0.704840
C	-4.819895	2.213408	-0.395765
C	-3.886134	2.964593	0.170852
H	3.799328	0.662575	1.488482
H	1.665871	1.624715	0.940851
H	3.009330	1.737561	-2.616312
H	4.613843	1.152582	-2.193734
H	3.246843	0.038629	-2.246953
H	3.283342	3.523026	-0.741329
H	3.623541	2.988284	0.902626
H	4.863395	2.852311	-0.339444
H	4.361456	-1.270116	-0.653804
H	-0.881933	-1.500972	-0.628256
H	2.922167	-2.454832	3.008982
H	1.515035	-2.594471	1.978388
H	2.162188	-1.001621	2.361115
H	4.367451	-3.560570	-0.322314
H	2.838689	-4.146517	0.332948
H	4.244057	-4.032468	1.373908
H	-1.571087	-0.587536	2.107413
H	-1.889344	-2.169259	1.413488
H	-1.215457	1.664536	-1.875122
H	-1.340620	0.150108	-2.745160
H	-2.750693	1.218152	-2.601134
H	-5.575900	0.237026	-0.241375
H	-4.852268	0.606228	-1.783628
H	-5.762019	2.674131	-0.676009
H	-4.056033	4.016451	0.354173
H	-2.928361	2.566204	0.480485

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	1.428355
O1	C10	1.344273
O2	C10	1.201147
O3	C18	1.203751
C4	C5	1.490653
C4	C7	1.509426
C4	C6	1.511965
C4	C8	1.511930
C5	C6	1.531908
C5	H23	1.087373
C5	C9	1.483717
C6	H24	1.084135
C6	C10	1.477401
C7	H26	1.091866
C7	H25	1.091145
C7	H27	1.085018
C8	H30	1.091426
C8	H29	1.090961
C8	H28	1.091330
C9	H31	1.085041
C9	C11	1.333020
C11	C14	1.497697
C11	C13	1.498336
C12	C15	1.523555
C12	H32	1.092979
C12	C16	1.509103
C13	H34	1.093263
C13	H33	1.092868
C13	H35	1.088052
C14	H38	1.092854
C14	H37	1.092675
C14	H36	1.088984
C15	H39	1.091760
C15	H40	1.090335
C15	C18	1.518728
C16	C17	1.339659
C16	C19	1.484754
C17	C18	1.475305
C17	C20	1.489137
C19	H43	1.088109
C19	H41	1.092153
C19	H42	1.090810
C20	H45	1.095101
C20	C21	1.502908
C20	H44	1.093792
C21	H46	1.085541
C21	C22	1.325611
C22	H47	1.081146
C22	H48	1.082550

Total SCF energy

	Value	Units
Total Energy	-965.40156177	Eh
Nuclear Repulsion	1843.31197345	Eh
Electronic Energy	-2808.71353522	Eh
One Electron Energy	-4972.80192090	Eh
Two Electron Energy	2164.08838568	Eh
Potential Energy	-1926.44981915	Eh
Kinetic Energy	961.04825738	Eh
Virial Ratio	2.00452975
Dispersion correction	-0.024465268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.79471	-15.79774	0.99697
y	3.39856	-2.87387	0.52469
z	-2.99801	2.54599	-0.45203
μ [Debye]			3.08551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40156177	Eh
Final Single Point Energy	-965.42602704
Nuclear Repulsion	1843.31197345	Eh
Dispersion correction	-0.024465268	Eh

Report data

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