Allethrin_CONF261_water

Title:	Allethrin_CONF261_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453429
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_CONF261_water
O	-0.047904	0.005200	0.835011
O	-0.530299	0.317301	2.991042
O	4.041580	2.076950	0.277309
C	-2.797403	1.566773	0.632177
C	-2.744890	0.218060	-0.027033
C	-2.296914	0.363852	1.411763
C	-1.821009	2.621746	0.171485
C	-4.120276	2.141867	1.073462
C	-3.941447	-0.587324	-0.335074
C	-0.889339	0.232353	1.837283
C	-4.073649	-1.384998	-1.399569
C	1.346501	-0.109728	1.125753
C	-5.311616	-2.203378	-1.602216
C	-3.004162	-1.559502	-2.444337
C	2.040151	1.227050	1.356948
C	2.000628	-0.688890	-0.099981
C	3.032566	0.060997	-0.516602
C	3.166984	1.235362	0.350964
C	1.514813	-1.967962	-0.668610
C	3.982830	-0.232980	-1.634428
C	5.096735	-1.119938	-1.160556
C	5.320355	-2.347294	-1.613876
H	-1.935885	0.115018	-0.740706
H	-2.983569	0.010834	2.174149
H	-1.548872	3.286850	0.993646
H	-0.904719	2.207255	-0.245109
H	-2.279904	3.234524	-0.606371
H	-4.632128	2.612317	0.231796
H	-4.789297	1.392609	1.494099
H	-3.967047	2.907720	1.835829
H	-4.759265	-0.544011	0.377963
H	1.486696	-0.791293	1.969514
H	-6.031608	-2.070280	-0.795028
H	-5.804123	-1.945711	-2.543332
H	-5.068796	-3.267630	-1.665806
H	-2.507300	-0.624867	-2.703859
H	-2.228651	-2.252514	-2.107616
H	-3.419959	-1.972770	-3.363394
H	2.421383	1.345971	2.370924
H	1.373667	2.069807	1.155740
H	0.492972	-1.865339	-1.041052
H	1.488775	-2.739402	0.104035
H	2.137312	-2.323482	-1.486694
H	3.457480	-0.706444	-2.465395
H	4.395006	0.706335	-2.012313
H	5.733927	-0.710965	-0.382032
H	6.130582	-2.952609	-1.228019
H	4.704201	-2.791617	-2.387212

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	1.328217
O1	C12	1.429022
O2	C10	1.211316
O3	C18	1.215983
C4	C6	1.518309
C4	C8	1.508462
C4	C5	1.502113
C4	C7	1.509487
C5	H23	1.083714
C5	C6	1.513959
C5	C9	1.474883
C6	C10	1.476356
C6	H24	1.085057
C7	H27	1.091394
C7	H26	1.088550
C7	H25	1.091957
C8	H30	1.091427
C8	H29	1.088996
C8	H28	1.091658
C9	C11	1.336754
C9	H31	1.085875
C11	C13	1.497790
C11	C14	1.505256
C12	C16	1.505236
C12	C15	1.523672
C12	H32	1.093672
C13	H33	1.089796
C13	H35	1.093452
C13	H34	1.093003
C14	H36	1.089847
C14	H37	1.093190
C14	H38	1.090112
C15	H40	1.093126
C15	H39	1.089783
C15	C18	1.510571
C16	C17	1.341939
C16	C19	1.481682
C17	C20	1.496315
C17	C18	1.466244
C19	H42	1.092144
C19	H41	1.092430
C19	H43	1.087732
C20	H45	1.093160
C20	C21	1.500678
C20	H44	1.091177
C21	H46	1.085989
C21	C22	1.327369
C22	H48	1.084028
C22	H47	1.082478

Solvation input


CPCM Dielectric	-0.03780971Eh
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	-965.41600553	Eh
Nuclear Repulsion	1815.01811125	Eh
Electronic Energy	-2780.43411678	Eh
One Electron Energy	-4915.59917719	Eh
Two Electron Energy	2135.16506041	Eh
Potential Energy	-1926.42056779	Eh
Kinetic Energy	961.00456226	Eh
Virial Ratio	2.00459045
Dispersion correction	-0.023436653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.34143	15.62526	-1.71616
y	-7.17804	5.55744	-1.62060
z	-13.00021	11.52076	-1.47945
μ [Debye]			7.08079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41600553	Eh
Final Single Point Energy	-965.43944218
CPCM Dielectric	-0.03780971	Eh
Nuclear Repulsion	1815.01811125	Eh
Dispersion correction	-0.023436653	Eh

Report data

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