Allethrin_RR_CONF3_water

Title:	Allethrin_RR_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453591
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_CONF3_water
O	-0.229397	-0.386235	0.153622
O	0.896121	0.187339	-1.699782
O	-4.426429	-2.388732	0.283362
C	2.785071	1.530073	0.435202
C	3.403800	0.266863	-0.079972
C	1.975937	0.242825	0.434654
C	3.172391	2.054938	1.796131
C	2.479165	2.630032	-0.551117
C	4.443004	-0.483073	0.650682
C	0.862097	0.023326	-0.501480
C	5.532126	-1.016938	0.089747
C	-1.418086	-0.705061	-0.574472
C	6.531761	-1.774864	0.907556
C	5.835300	-0.903566	-1.381613
C	-2.070881	-1.955033	-0.015127
C	-2.454131	0.374654	-0.415139
C	-3.663658	-0.132112	-0.082487
C	-3.531113	-1.591300	0.087631
C	-2.083376	1.786550	-0.669586
C	-4.891996	0.633764	0.061615
C	-6.092412	0.184975	0.442973
C	-7.291597	1.060815	0.559398
H	3.483466	0.228186	-1.161727
H	1.830176	-0.195441	1.415481
H	2.400747	2.726526	2.176561
H	3.311455	1.265182	2.533073
H	4.102814	2.622873	1.734497
H	2.302170	2.268102	-1.560965
H	1.605763	3.206046	-0.239611
H	3.324702	3.318301	-0.597961
H	4.294982	-0.611822	1.718637
H	-1.182273	-0.825651	-1.634357
H	7.521721	-1.315898	0.840976
H	6.252525	-1.824834	1.959837
H	6.643829	-2.797601	0.537879
H	5.917361	0.135538	-1.704896
H	6.777056	-1.393052	-1.628061
H	5.061156	-1.367328	-1.996101
H	-1.699145	-2.173405	0.989597
H	-1.918739	-2.844699	-0.625411
H	-1.406318	2.148133	0.108023
H	-2.940283	2.454557	-0.695364
H	-1.548451	1.878228	-1.616167
H	-4.808604	1.691853	-0.168236
H	-6.240532	-0.858560	0.689370
H	-7.068559	2.097642	0.307206
H	-8.092907	0.714455	-0.097706
H	-7.697474	1.035578	1.573436

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	1.429948
O1	C10	1.337258
O2	C10	1.209953
O3	C18	1.214825
C4	C6	1.520429
C4	C7	1.509181
C4	C8	1.508746
C4	C5	1.497975
C5	C6	1.517963
C5	H23	1.085374
C5	C9	1.475196
C6	H24	1.084133
C6	C10	1.471450
C7	H27	1.091804
C7	H26	1.089099
C7	H25	1.091417
C8	H29	1.091631
C8	H30	1.091257
C8	H28	1.087250
C9	H31	1.085824
C9	C11	1.336356
C11	C14	1.506542
C11	C13	1.497509
C12	H32	1.092477
C12	C15	1.517049
C12	C16	1.504846
C13	H34	1.089846
C13	H33	1.093208
C13	H35	1.093257
C14	H36	1.091322
C14	H37	1.089604
C14	H38	1.091774
C15	C18	1.508356
C15	H40	1.089541
C15	H39	1.093318
C16	C19	1.481774
C16	C17	1.352932
C17	C18	1.475038
C17	C20	1.454698
C19	H43	1.091130
C19	H42	1.086824
C19	H41	1.092623
C20	H44	1.085973
C20	C21	1.337103
C21	H45	1.082412
C21	C22	1.489528
C22	H47	1.092634
C22	H46	1.090118
C22	H48	1.092541

Solvation input


CPCM Dielectric	-0.03309946Eh
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	-965.42416632	Eh
Nuclear Repulsion	1754.90753217	Eh
Electronic Energy	-2720.33169849	Eh
One Electron Energy	-4796.17173423	Eh
Two Electron Energy	2075.84003574	Eh
Potential Energy	-1926.42078054	Eh
Kinetic Energy	960.99661422	Eh
Virial Ratio	2.00460725
Dispersion correction	-0.021112773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.71397	-17.22764	1.48633
y	11.06910	-9.51840	1.55071
z	2.90299	-2.34925	0.55373
μ [Debye]			5.63825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42416632	Eh
Final Single Point Energy	-965.44527909
CPCM Dielectric	-0.03309946	Eh
Nuclear Repulsion	1754.90753217	Eh
Dispersion correction	-0.021112773	Eh

Report data

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