Allethrin_CONF197_water

Title:	Allethrin_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453416
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_CONF197_water
O	0.369484	-0.393059	0.531087
O	-0.994940	0.524244	2.044203
O	3.693050	2.700676	-0.078812
C	-2.925681	-1.693512	0.761004
C	-3.341966	-0.300474	0.437654
C	-1.903346	-0.710316	0.203249
C	-2.860607	-2.123514	2.204610
C	-3.310520	-2.810930	-0.177830
C	-4.230138	0.027645	-0.708000
C	-0.837574	-0.127154	1.034823
C	-4.160390	1.149449	-1.429256
C	1.508511	0.167441	1.194473
C	-5.122864	1.423032	-2.543849
C	-3.134743	2.215953	-1.198818
C	1.727978	1.641495	0.873578
C	2.722616	-0.538048	0.654469
C	3.631031	0.323329	0.170203
C	3.110292	1.690322	0.265677
C	2.816816	-2.015332	0.709225
C	4.955136	0.006000	-0.433830
C	4.894123	-0.416482	-1.873727
C	3.798992	-0.607733	-2.599131
H	-3.469323	0.336847	1.310047
H	-1.611880	-0.902618	-0.823434
H	-2.645286	-1.303119	2.886340
H	-3.820370	-2.549307	2.503074
H	-2.100852	-2.894168	2.350194
H	-4.303849	-3.192797	0.066869
H	-3.322951	-2.495081	-1.221106
H	-2.607558	-3.641433	-0.092518
H	-5.011808	-0.689597	-0.942765
H	1.429500	-0.010437	2.270302
H	-5.837915	0.611819	-2.679415
H	-5.685416	2.341499	-2.356931
H	-4.595162	1.572904	-3.489117
H	-3.616888	3.182848	-1.032732
H	-2.486371	2.015822	-0.347463
H	-2.502142	2.337760	-2.082257
H	1.674926	2.282541	1.754076
H	0.998559	2.018284	0.152193
H	2.512598	-2.387002	1.689370
H	3.823810	-2.370385	0.497307
H	2.143794	-2.468854	-0.022028
H	5.616628	0.873082	-0.351905
H	5.450102	-0.786656	0.135942
H	5.862759	-0.582676	-2.334636
H	3.869935	-0.923415	-3.632054
H	2.800424	-0.462646	-2.204948

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	1.432349
O1	C10	1.334708
O2	C10	1.211582
O3	C18	1.216180
C4	C5	1.489431
C4	C6	1.524117
C4	C7	1.507692
C4	C8	1.509349
C5	H23	1.087873
C5	C9	1.486282
C5	C6	1.514115
C6	H24	1.084440
C6	C10	1.472231
C7	H25	1.088194
C7	H27	1.091939
C7	H26	1.091570
C8	H30	1.091407
C8	H29	1.090110
C8	H28	1.091972
C9	C11	1.335485
C9	H31	1.086535
C11	C14	1.497493
C11	C13	1.497839
C12	C15	1.524459
C12	H32	1.093294
C12	C16	1.504450
C13	H35	1.092915
C13	H34	1.093154
C13	H33	1.089836
C14	H37	1.088689
C14	H36	1.093131
C14	H38	1.093383
C15	C18	1.510867
C15	H39	1.090427
C15	H40	1.092894
C16	C19	1.481297
C16	C17	1.342275
C17	C18	1.465931
C17	C20	1.489566
C19	H43	1.092416
C19	H42	1.088581
C19	H41	1.091500
C20	H44	1.093670
C20	C21	1.501838
C20	H45	1.094502
C21	H46	1.085501
C21	C22	1.327441
C22	H47	1.082413
C22	H48	1.083314

Solvation input


CPCM Dielectric	-0.03617737Eh
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	-965.41816895	Eh
Nuclear Repulsion	1811.85319864	Eh
Electronic Energy	-2777.27136759	Eh
One Electron Energy	-4909.91565798	Eh
Two Electron Energy	2132.64429039	Eh
Potential Energy	-1926.40457957	Eh
Kinetic Energy	960.98641062	Eh
Virial Ratio	2.00461168
Dispersion correction	-0.023261990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.27326	15.63278	-0.64048
y	-9.64141	7.17044	-2.47097
z	-7.65911	7.42274	-0.23637
μ [Debye]			6.51602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41816895	Eh
Final Single Point Energy	-965.44143094
CPCM Dielectric	-0.03617737	Eh
Nuclear Repulsion	1811.85319864	Eh
Dispersion correction	-0.023261990	Eh

Report data

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