Allethrin_CONF169_water

Title:	Allethrin_CONF169_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453403
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_CONF169_water
O	0.095458	0.348240	-0.234104
O	-0.833576	-0.464148	1.637235
O	4.313870	2.208758	-0.720914
C	-2.798941	-1.737249	-0.479842
C	-3.450672	-0.610804	0.242751
C	-2.090582	-0.389849	-0.396283
C	-2.285856	-2.918585	0.307302
C	-3.291097	-2.115338	-1.855434
C	-4.641639	0.105014	-0.280206
C	-0.912628	-0.189831	0.460341
C	-5.015197	1.329504	0.100921
C	1.340300	0.608970	0.419104
C	-6.252381	1.974273	-0.442852
C	-4.244859	2.156264	1.083041
C	1.980987	1.868274	-0.144033
C	2.334637	-0.492656	0.143249
C	3.500178	-0.000230	-0.307892
C	3.402513	1.457306	-0.432371
C	2.001230	-1.906525	0.436326
C	4.781030	-0.722492	-0.576719
C	5.647299	-0.700869	0.647734
C	6.778781	-0.018044	0.761680
H	-3.403981	-0.689717	1.325600
H	-2.075681	0.170424	-1.323935
H	-3.044105	-3.703595	0.319275
H	-1.389546	-3.338930	-0.153518
H	-2.054119	-2.679224	1.342425
H	-2.510217	-2.640660	-2.407701
H	-4.150401	-2.784826	-1.782657
H	-3.589709	-1.251676	-2.448969
H	-5.257660	-0.420130	-1.004231
H	1.183001	0.697495	1.496309
H	-6.950508	2.221807	0.360966
H	-6.014958	2.915778	-0.944623
H	-6.771243	1.332985	-1.154878
H	-4.856263	2.386578	1.958389
H	-3.331595	1.676647	1.430086
H	-3.969868	3.116581	0.641260
H	1.940054	2.717845	0.537127
H	1.504545	2.172038	-1.079414
H	1.115800	-2.227744	-0.117248
H	1.771663	-2.030565	1.496743
H	2.815836	-2.582030	0.184358
H	4.575405	-1.754489	-0.864864
H	5.301422	-0.254315	-1.413227
H	5.279567	-1.275434	1.492365
H	7.350980	-0.024941	1.679761
H	7.170772	0.578154	-0.053368

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	1.337166
O1	C12	1.429788
O2	C10	1.211024
O3	C18	1.215939
C4	C6	1.524546
C4	C8	1.509113
C4	C7	1.509439
C4	C5	1.488547
C5	C6	1.518891
C5	H23	1.086724
C5	C9	1.484682
C6	C10	1.470166
C6	H24	1.083820
C7	H26	1.091978
C7	H25	1.091479
C7	H27	1.087417
C8	H28	1.091208
C8	H30	1.089663
C8	H29	1.091748
C9	C11	1.335732
C9	H31	1.086034
C11	C14	1.497168
C11	C13	1.497344
C12	C15	1.521003
C12	H32	1.092223
C12	C16	1.509431
C13	H34	1.092966
C13	H35	1.089701
C13	H33	1.093059
C14	H38	1.092245
C14	H37	1.088358
C14	H36	1.092288
C15	H39	1.089690
C15	C18	1.507571
C15	H40	1.092798
C16	C19	1.481918
C16	C17	1.343316
C17	C18	1.466098
C17	C20	1.494828
C19	H43	1.087832
C19	H42	1.092049
C19	H41	1.092526
C20	H44	1.091021
C20	H45	1.090753
C20	C21	1.500058
C21	H46	1.085704
C21	C22	1.326456
C22	H47	1.081819
C22	H48	1.083242

Solvation input


CPCM Dielectric	-0.03593040Eh
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	-965.41749331	Eh
Nuclear Repulsion	1788.03043158	Eh
Electronic Energy	-2753.44792489	Eh
One Electron Energy	-4862.22040135	Eh
Two Electron Energy	2108.77247646	Eh
Potential Energy	-1926.43065120	Eh
Kinetic Energy	961.01315788	Eh
Virial Ratio	2.00458301
Dispersion correction	-0.022932784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.03458	16.23974	-1.79483
y	-7.01238	5.67126	-1.34112
z	-0.98256	0.56929	-0.41327
μ [Debye]			5.79108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41749331	Eh
Final Single Point Energy	-965.4404261
CPCM Dielectric	-0.0359304	Eh
Nuclear Repulsion	1788.03043158	Eh
Dispersion correction	-0.022932784	Eh

Report data

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