Allethrin_CONF275_water

Title:	Allethrin_CONF275_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453433
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_CONF275_water
O	0.089700	0.920659	0.474238
O	-0.604038	3.037044	0.603753
O	4.318661	1.360627	-1.294744
C	-2.437837	0.835324	-1.419511
C	-2.510953	-0.080345	-0.229732
C	-2.166645	1.377957	-0.026707
C	-1.300481	0.650223	-2.394186
C	-3.709235	1.305333	-2.082026
C	-3.791142	-0.587847	0.304780
C	-0.835547	1.868864	0.379316
C	-4.088652	-1.863253	0.574387
C	1.425730	1.311746	0.807479
C	-5.423434	-2.234253	1.147882
C	-3.166045	-3.022767	0.352169
C	2.176481	1.982505	-0.337237
C	2.187498	0.045797	1.090630
C	3.311792	-0.035947	0.362186
C	3.404239	1.123538	-0.529402
C	1.684872	-0.929195	2.086986
C	4.322907	-1.137644	0.375360
C	3.853238	-2.302506	-0.445389
C	3.625750	-3.517621	0.037993
H	-1.672728	-0.763241	-0.152992
H	-2.959745	2.008358	0.362155
H	-1.618203	-0.005560	-3.207011
H	-1.007969	1.603167	-2.840062
H	-0.416796	0.200092	-1.945280
H	-4.072979	0.551789	-2.783456
H	-4.507330	1.509407	-1.369795
H	-3.528999	2.221661	-2.647105
H	-4.553289	0.160032	0.505541
H	1.404437	1.937437	1.704223
H	-5.958226	-2.920666	0.486417
H	-5.307071	-2.754815	2.102041
H	-6.056638	-1.363205	1.314946
H	-2.911288	-3.500494	1.301789
H	-3.657985	-3.788237	-0.252753
H	-2.236166	-2.758150	-0.147201
H	2.456894	3.013243	-0.120334
H	1.593648	1.990504	-1.261697
H	0.868656	-1.520432	1.664655
H	1.285075	-0.419413	2.964719
H	2.459424	-1.622279	2.409422
H	5.267991	-0.761905	-0.025842
H	4.517175	-1.460677	1.400004
H	3.682831	-2.104751	-1.499589
H	3.278464	-4.322029	-0.597610
H	3.781181	-3.754603	1.084337

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	1.431424
O1	C10	1.328226
O2	C10	1.211863
O3	C18	1.215783
C4	C6	1.519177
C4	C7	1.509249
C4	C8	1.508737
C4	C5	1.503120
C5	H23	1.083908
C5	C9	1.477209
C5	C6	1.512089
C6	H24	1.085185
C6	C10	1.475692
C7	H25	1.091642
C7	H26	1.092003
C7	H27	1.088593
C8	H30	1.091538
C8	H28	1.091853
C8	H29	1.088979
C9	C11	1.337109
C9	H31	1.086506
C11	C13	1.499393
C11	C14	1.498352
C12	C16	1.504358
C12	H32	1.093660
C12	C15	1.524441
C13	H33	1.093024
C13	H34	1.093135
C13	H35	1.089762
C14	H37	1.092648
C14	H38	1.088149
C14	H36	1.093116
C15	H39	1.090000
C15	C18	1.510676
C15	H40	1.092879
C16	C17	1.342144
C16	C19	1.481880
C17	C18	1.465565
C17	C20	1.495414
C19	H42	1.090931
C19	H43	1.088238
C19	H41	1.092764
C20	H45	1.091781
C20	H44	1.093310
C20	C21	1.500374
C21	H46	1.086040
C21	C22	1.327371
C22	H47	1.082438
C22	H48	1.084046

Solvation input


CPCM Dielectric	-0.03782276Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41744403	Eh
Nuclear Repulsion	1822.04157934	Eh
Electronic Energy	-2787.45902337	Eh
One Electron Energy	-4929.76008663	Eh
Two Electron Energy	2142.30106327	Eh
Potential Energy	-1926.41637597	Eh
Kinetic Energy	960.99893194	Eh
Virial Ratio	2.00459783
Dispersion correction	-0.023366062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.54855	16.95365	-1.59490
y	-17.69654	15.70184	-1.99470
z	-1.10467	2.18968	1.08501
μ [Debye]			7.05310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41744403	Eh
Final Single Point Energy	-965.44081009
CPCM Dielectric	-0.03782276	Eh
Nuclear Repulsion	1822.04157934	Eh
Dispersion correction	-0.023366062	Eh

Report data

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