Allethrin_CONF315_water

Title:	Allethrin_CONF315_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453442
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_CONF315_water
O	0.102651	-0.339007	0.622759
O	-0.261423	-0.947546	2.738923
O	4.210726	1.872359	0.742760
C	-2.816221	0.853844	1.280888
C	-2.692706	-0.009190	0.054081
C	-2.130492	-0.497213	1.360919
C	-1.996110	2.117745	1.346937
C	-4.153706	0.965406	1.968042
C	-3.858562	-0.703620	-0.541334
C	-0.686948	-0.616349	1.654849
C	-4.447804	-0.371301	-1.693881
C	1.515562	-0.460007	0.799329
C	-5.610731	-1.153969	-2.223702
C	-4.028054	0.787853	-2.544944
C	2.170533	0.754806	1.442756
C	2.142478	-0.568650	-0.563563
C	3.173578	0.278465	-0.704259
C	3.317161	1.080090	0.514311
C	1.667227	-1.587533	-1.527592
C	4.121493	0.381447	-1.847760
C	5.285987	-0.562973	-1.765033
C	5.490923	-1.484587	-0.831711
H	-1.959112	0.350813	-0.659464
H	-2.706494	-1.253879	1.884869
H	-1.066041	2.052946	0.783047
H	-2.566697	2.951354	0.933016
H	-1.747176	2.371518	2.379450
H	-4.775132	1.716480	1.475485
H	-4.705086	0.025459	1.965176
H	-4.027064	1.271747	3.008208
H	-4.256399	-1.549030	0.013000
H	1.732118	-1.373486	1.360780
H	-6.487624	-0.514525	-2.353153
H	-5.385521	-1.569703	-3.209216
H	-5.887695	-1.977790	-1.566259
H	-3.175336	1.334126	-2.146601
H	-3.775339	0.458266	-3.555650
H	-4.853143	1.496756	-2.650598
H	2.520008	0.577194	2.459266
H	1.484915	1.606089	1.471932
H	2.277794	-1.621647	-2.427006
H	0.634184	-1.395890	-1.823734
H	1.681245	-2.577050	-1.065380
H	3.598555	0.204982	-2.791940
H	4.505693	1.402869	-1.921050
H	6.008990	-0.458812	-2.567947
H	6.363259	-2.124082	-0.867365
H	4.810046	-1.642241	-0.003740

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	C10	1.328757
O1	C12	1.429033
O2	C10	1.210776
O3	C18	1.215869
C4	C7	1.508108
C4	C8	1.507811
C4	C5	1.505038
C4	C6	1.517229
C5	C9	1.481881
C5	C6	1.504020
C5	H23	1.084854
C6	C10	1.477974
C6	H24	1.085746
C7	H27	1.091994
C7	H26	1.091698
C7	H25	1.089587
C8	H30	1.091709
C8	H28	1.092197
C8	H29	1.089738
C9	H31	1.086406
C9	C11	1.336416
C11	C13	1.498559
C11	C14	1.498044
C12	C15	1.522746
C12	C16	1.504095
C12	H32	1.093877
C13	H34	1.093065
C13	H33	1.092972
C13	H35	1.089780
C14	H37	1.092712
C14	H36	1.088218
C14	H38	1.092922
C15	C18	1.510820
C15	H39	1.089482
C15	H40	1.093438
C16	C19	1.480992
C16	C17	1.341852
C17	C18	1.465651
C17	C20	1.488873
C19	H43	1.092236
C19	H42	1.091607
C19	H41	1.087613
C20	H45	1.093748
C20	H44	1.093654
C20	C21	1.501606
C21	C22	1.327577
C21	H46	1.085474
C22	H47	1.082218
C22	H48	1.083506

Solvation input


CPCM Dielectric	-0.03933516Eh
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	-965.41646776	Eh
Nuclear Repulsion	1809.38286672	Eh
Electronic Energy	-2774.79933448	Eh
One Electron Energy	-4904.52102805	Eh
Two Electron Energy	2129.72169357	Eh
Potential Energy	-1926.42583918	Eh
Kinetic Energy	961.00937142	Eh
Virial Ratio	2.00458590
Dispersion correction	-0.023586514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.38601	18.40912	-1.97688
y	-0.17987	-0.62645	-0.80632
z	-11.70992	9.64546	-2.06446
μ [Debye]			7.54884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41646776	Eh
Final Single Point Energy	-965.44005427
CPCM Dielectric	-0.03933516	Eh
Nuclear Repulsion	1809.38286672	Eh
Dispersion correction	-0.023586514	Eh

Report data

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