Allethrin_RR_CONF14_octanol

Title:	Allethrin_RR_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453509
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_RR_CONF14_octanol
O	-0.037747	-0.238445	0.016485
O	0.987354	0.562732	-1.809702
O	-4.091759	-2.511530	0.108275
C	2.868323	1.851523	0.371887
C	3.528118	0.678771	-0.265595
C	2.126102	0.522877	0.293089
C	3.289125	2.262433	1.762081
C	2.448285	3.018406	-0.487605
C	4.664201	-0.041008	0.366689
C	0.999156	0.305554	-0.628822
C	4.894898	-1.351622	0.254451
C	-1.225448	-0.575334	-0.703987
C	6.079066	-1.995268	0.907685
C	4.008232	-2.281660	-0.514457
C	-1.779852	-1.906887	-0.231647
C	-2.321466	0.418895	-0.425386
C	-3.481651	-0.188198	-0.088014
C	-3.255852	-1.647709	-0.045415
C	-2.049529	1.867968	-0.581111
C	-4.749560	0.479394	0.163840
C	-5.892855	-0.083838	0.568224
C	-7.148791	0.680718	0.802785
H	3.556010	0.717553	-1.352223
H	2.041030	-0.003292	1.237177
H	2.486339	2.810774	2.258792
H	3.545028	1.411497	2.393677
H	4.159667	2.920761	1.721947
H	2.229564	2.740007	-1.516162
H	1.565364	3.512361	-0.076396
H	3.251187	3.757882	-0.516302
H	5.365872	0.559411	0.939385
H	-1.015245	-0.593826	-1.776320
H	6.679239	-1.280407	1.470761
H	5.765490	-2.786736	1.593864
H	6.727721	-2.469743	0.166436
H	3.190029	-1.777109	-1.025442
H	4.583453	-2.826987	-1.267340
H	3.575245	-3.037994	0.146200
H	-1.353559	-2.187453	0.735413
H	-1.601436	-2.730104	-0.923180
H	-1.567461	2.069907	-1.539679
H	-1.361539	2.213815	0.194844
H	-2.947098	2.478733	-0.517168
H	-4.750511	1.553971	0.004868
H	-5.946141	-1.150548	0.745570
H	-7.954880	0.311250	0.163938
H	-7.495233	0.555420	1.831749
H	-7.026690	1.747319	0.612967

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	1.429408
O1	C10	1.336983
O2	C10	1.208618
O3	C18	1.211837
C4	C6	1.523943
C4	C7	1.509490
C4	C8	1.508898
C4	C5	1.488980
C5	C6	1.517261
C5	H23	1.087678
C5	C9	1.486119
C6	H24	1.084156
C6	C10	1.472127
C7	H26	1.090180
C7	H25	1.091726
C7	H27	1.092177
C8	H29	1.092078
C8	H30	1.091925
C8	H28	1.087784
C9	C11	1.335488
C9	H31	1.086658
C11	C13	1.497748
C11	C14	1.497453
C12	H32	1.092898
C12	C15	1.517729
C12	C16	1.505777
C13	H34	1.093432
C13	H33	1.090086
C13	H35	1.093311
C14	H37	1.093203
C14	H36	1.088638
C14	H38	1.093612
C15	C18	1.510110
C15	H40	1.089833
C15	H39	1.093457
C16	C19	1.482570
C16	C17	1.352187
C17	C18	1.477488
C17	C20	1.454889
C19	H41	1.091797
C19	H43	1.087544
C19	H42	1.093182
C20	H44	1.086273
C20	C21	1.337116
C21	H45	1.082664
C21	C22	1.488939
C22	H46	1.092891
C22	H48	1.090219
C22	H47	1.092927

Solvation input


CPCM Dielectric	-0.02595216Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.43573322	Eh
Nuclear Repulsion	1777.01595350	Eh
Electronic Energy	-2742.45168672	Eh
One Electron Energy	-4840.34461908	Eh
Two Electron Energy	2097.89293236	Eh
Potential Energy	-1926.42584625	Eh
Kinetic Energy	960.99011303	Eh
Virial Ratio	2.00462608
Dispersion correction	-0.021974051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.55539	-13.35990	1.19549
y	8.13592	-6.90098	1.23494
z	5.56906	-4.86338	0.70569
μ [Debye]			4.72272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43573322	Eh
Final Single Point Energy	-965.45770727
CPCM Dielectric	-0.02595216	Eh
Nuclear Repulsion	1777.0159535	Eh
Dispersion correction	-0.021974051	Eh

Report data

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