Allethrin_RR_CONF108_water

Title:	Allethrin_RR_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453560
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_RR_CONF108_water
O	-0.145240	-0.374107	0.045315
O	0.908270	0.443232	-1.758574
O	-4.042242	-2.823544	0.216964
C	2.695673	1.789292	0.455751
C	3.407949	0.625412	-0.141803
C	1.988441	0.442979	0.376862
C	3.045743	2.242271	1.852515
C	2.276526	2.928607	-0.441274
C	4.534730	-0.067237	0.526571
C	0.897443	0.188737	-0.575290
C	5.085980	-1.208219	0.102439
C	-1.329915	-0.688939	-0.690927
C	6.254396	-1.819168	0.812957
C	4.609297	-1.962827	-1.100944
C	-1.804663	-2.096472	-0.365005
C	-2.456551	0.219070	-0.263091
C	-3.557571	-0.484857	0.073770
C	-3.254275	-1.922595	0.006162
C	-2.285833	1.690485	-0.293628
C	-4.879087	-0.025129	0.479643
C	-5.492685	1.077295	0.042864
C	-6.843468	1.515784	0.489286
H	3.462827	0.648767	-1.226219
H	1.886003	-0.068556	1.326746
H	2.219739	2.811998	2.281734
H	3.255877	1.413362	2.527640
H	3.921726	2.893512	1.836469
H	2.149473	2.635865	-1.480754
H	1.341641	3.375346	-0.097186
H	3.040039	3.708227	-0.416111
H	4.947039	0.400102	1.415639
H	-1.146945	-0.567407	-1.760628
H	6.008782	-2.818488	1.181293
H	7.104590	-1.941224	0.136759
H	6.582044	-1.217337	1.660390
H	4.487245	-3.022006	-0.864359
H	3.660523	-1.599494	-1.492400
H	5.345859	-1.912181	-1.906964
H	-1.263112	-2.511783	0.488225
H	-1.691714	-2.794899	-1.194379
H	-3.013993	2.196423	0.338021
H	-2.414160	2.065876	-1.312069
H	-1.287776	1.988232	0.029533
H	-5.405165	-0.665683	1.182123
H	-5.008038	1.704119	-0.698894
H	-6.799803	2.509857	0.939812
H	-7.528530	1.593337	-0.357706
H	-7.275828	0.830315	1.217681

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	1.429904
O1	C10	1.337584
O2	C10	1.210391
O3	C18	1.215335
C4	C6	1.522813
C4	C7	1.509533
C4	C8	1.509429
C4	C5	1.489639
C5	C6	1.522267
C5	H23	1.086055
C5	C9	1.481932
C6	H24	1.083716
C6	C10	1.470207
C7	H27	1.091659
C7	H26	1.089514
C7	H25	1.091375
C8	H29	1.091779
C8	H30	1.091509
C8	H28	1.087363
C9	H31	1.085747
C9	C11	1.336265
C11	C14	1.498263
C11	C13	1.497762
C12	C16	1.508918
C12	H32	1.092020
C12	C15	1.520776
C13	H34	1.093147
C13	H33	1.092995
C13	H35	1.089815
C14	H38	1.093049
C14	H37	1.088770
C14	H36	1.092121
C15	C18	1.506444
C15	H40	1.090146
C15	H39	1.092594
C16	C19	1.481600
C16	C17	1.349531
C17	C20	1.456876
C17	C18	1.470935
C19	H43	1.090506
C19	H42	1.092981
C19	H41	1.088655
C20	H44	1.086529
C20	C21	1.335147
C21	C22	1.488684
C21	H45	1.085355
C22	H46	1.092274
C22	H48	1.089662
C22	H47	1.092117

Solvation input


CPCM Dielectric	-0.03472941Eh
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	-965.42401474	Eh
Nuclear Repulsion	1771.11477764	Eh
Electronic Energy	-2736.53879238	Eh
One Electron Energy	-4828.48914939	Eh
Two Electron Energy	2091.95035701	Eh
Potential Energy	-1926.42598494	Eh
Kinetic Energy	961.00197020	Eh
Virial Ratio	2.00460149
Dispersion correction	-0.021632868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.58699	-14.38465	1.20234
y	11.13391	-9.34626	1.78764
z	3.82158	-3.32787	0.49371
μ [Debye]			5.61792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42401474	Eh
Final Single Point Energy	-965.4456476
CPCM Dielectric	-0.03472941	Eh
Nuclear Repulsion	1771.11477764	Eh
Dispersion correction	-0.021632868	Eh

Report data

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