Allethrin_CONF321_water

Title:	Allethrin_CONF321_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453444
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_CONF321_water
O	0.001818	0.940408	0.032306
O	-0.566514	2.907695	-0.849831
O	4.451925	0.622173	-1.184507
C	-2.353706	-0.020852	-1.781131
C	-2.615232	-0.178878	-0.312065
C	-2.166683	1.165571	-0.850198
C	-1.155479	-0.723800	-2.372155
C	-3.509290	0.083171	-2.746123
C	-3.968047	-0.303765	0.265104
C	-0.849589	1.763432	-0.567242
C	-4.310936	-1.142871	1.247875
C	1.315170	1.421080	0.329292
C	-5.701410	-1.153961	1.805807
C	-3.349866	-2.099713	1.898288
C	2.223147	1.540261	-0.888283
C	1.968050	0.389678	1.210271
C	3.175164	0.031755	0.745729
C	3.432583	0.710584	-0.528082
C	1.284736	-0.086590	2.435857
C	4.147668	-0.943387	1.324258
C	3.932948	-2.304750	0.729796
C	4.789426	-2.918874	-0.076495
H	-1.844943	-0.734086	0.211028
H	-2.936956	1.923822	-0.943246
H	-0.363805	-0.909614	-1.649355
H	-1.461080	-1.692500	-2.771768
H	-0.732461	-0.148891	-3.198465
H	-3.190271	0.572177	-3.668341
H	-3.878118	-0.910082	-3.009500
H	-4.345933	0.654346	-2.346101
H	-4.730085	0.361016	-0.131199
H	1.236980	2.367767	0.871923
H	-6.343476	-0.412144	1.331194
H	-6.166895	-2.135308	1.683675
H	-5.690895	-0.952508	2.880513
H	-3.881834	-2.940108	2.345169
H	-2.618811	-2.510646	1.202988
H	-2.793448	-1.615236	2.705118
H	2.506884	2.567103	-1.118087
H	1.757226	1.120097	-1.783527
H	1.949091	-0.655924	3.082922
H	0.440368	-0.730884	2.179318
H	0.878497	0.751994	3.004179
H	5.168036	-0.607027	1.128720
H	4.026707	-0.991069	2.408715
H	2.990515	-2.783574	0.979548
H	4.576016	-3.898109	-0.485561
H	5.735971	-2.469189	-0.352995

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	1.429734
O1	C10	1.327298
O2	C10	1.212158
O3	C18	1.215635
C4	C8	1.509107
C4	C5	1.500508
C4	C6	1.519610
C4	C7	1.509700
C5	C6	1.516023
C5	C9	1.476086
C5	H23	1.084079
C6	H24	1.084861
C6	C10	1.473852
C7	H26	1.091541
C7	H27	1.091903
C7	H25	1.087986
C8	H28	1.091506
C8	H30	1.089142
C8	H29	1.091766
C9	H31	1.086136
C9	C11	1.336978
C11	C13	1.498275
C11	C14	1.504074
C12	C16	1.505379
C12	H32	1.093974
C12	C15	1.523521
C13	H33	1.089862
C13	H34	1.092993
C13	H35	1.093475
C14	H36	1.090393
C14	H38	1.093295
C14	H37	1.089380
C15	H39	1.089826
C15	H40	1.093198
C15	C18	1.510246
C16	C19	1.481827
C16	C17	1.342025
C17	C18	1.466175
C17	C20	1.493774
C19	H43	1.091441
C19	H41	1.088210
C19	H42	1.092650
C20	H45	1.092223
C20	H44	1.092027
C20	C21	1.500933
C21	H46	1.086199
C21	C22	1.326954
C22	H47	1.082488
C22	H48	1.083797

Solvation input


CPCM Dielectric	-0.03985261Eh
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	-965.41687322	Eh
Nuclear Repulsion	1821.01045596	Eh
Electronic Energy	-2786.42732917	Eh
One Electron Energy	-4927.74144058	Eh
Two Electron Energy	2141.31411141	Eh
Potential Energy	-1926.42384452	Eh
Kinetic Energy	961.00697131	Eh
Virial Ratio	2.00458883
Dispersion correction	-0.023364087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.25425	16.31620	-1.93805
y	-15.45631	14.06907	-1.38724
z	4.64719	-2.79484	1.85235
μ [Debye]			7.67256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41687322	Eh
Final Single Point Energy	-965.4402373
CPCM Dielectric	-0.03985261	Eh
Nuclear Repulsion	1821.01045596	Eh
Dispersion correction	-0.023364087	Eh

Report data

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