Allethrin_RR_CONF75_octanol

Title:	Allethrin_RR_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453551
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_CONF75_octanol
O	-0.290040	-0.574740	0.161298
O	0.762319	0.113419	-1.694985
O	-4.414564	-2.661013	0.461584
C	2.653964	1.412768	0.478371
C	3.314209	0.211157	-0.129750
C	1.905032	0.091661	0.410150
C	3.061922	1.861258	1.860015
C	2.281299	2.558289	-0.430129
C	4.409435	-0.521833	0.538986
C	0.769408	-0.108862	-0.508024
C	5.606571	-0.758470	-0.004901
C	-1.502935	-0.863074	-0.534955
C	6.657688	-1.530511	0.731773
C	5.982466	-0.290081	-1.385689
C	-2.093762	-2.176671	-0.046956
C	-2.554485	0.177072	-0.232659
C	-3.725109	-0.395663	0.116331
C	-3.544737	-1.854736	0.211562
C	-2.249597	1.619916	-0.383233
C	-5.018855	0.210226	0.403607
C	-5.514626	1.301690	-0.183557
C	-6.837834	1.903789	0.138352
H	3.373862	0.244521	-1.213212
H	1.799279	-0.414580	1.363673
H	2.275812	2.469620	2.311799
H	3.259605	1.029204	2.534865
H	3.965867	2.472098	1.813527
H	2.071304	2.247609	-1.451189
H	1.407561	3.094787	-0.053404
H	3.107364	3.271079	-0.472783
H	4.212130	-0.892529	1.540662
H	-1.315793	-0.887963	-1.611335
H	7.558600	-0.927678	0.875419
H	6.315965	-1.864631	1.711577
H	6.966938	-2.412720	0.164144
H	5.716455	0.753726	-1.558302
H	7.055594	-0.383203	-1.554781
H	5.487639	-0.880111	-2.161612
H	-1.629786	-2.487172	0.892936
H	-1.985122	-2.998060	-0.755109
H	-2.970370	2.244225	0.142175
H	-2.264000	1.909570	-1.437382
H	-1.255570	1.861109	-0.003896
H	-5.626545	-0.306599	1.141789
H	-4.944407	1.798276	-0.962600
H	-6.717960	2.920804	0.520357
H	-7.459885	1.984358	-0.755918
H	-7.382874	1.324825	0.883717

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	1.336961
O1	C12	1.427942
O2	C10	1.207616
O3	C18	1.212103
C4	C6	1.520157
C4	C5	1.499868
C4	C7	1.508812
C4	C8	1.508797
C5	C6	1.513787
C5	H23	1.085616
C5	C9	1.477837
C6	H24	1.084744
C6	C10	1.474074
C7	H27	1.091972
C7	H26	1.089410
C7	H25	1.091871
C8	H29	1.092323
C8	H30	1.091912
C8	H28	1.087742
C9	H31	1.086140
C9	C11	1.336018
C11	C14	1.505743
C11	C13	1.497859
C12	C16	1.509650
C12	H32	1.092811
C12	C15	1.520775
C13	H34	1.090150
C13	H33	1.093473
C13	H35	1.093678
C14	H37	1.090352
C14	H38	1.093181
C14	H36	1.090913
C15	H40	1.089937
C15	C18	1.508576
C15	H39	1.093198
C16	C19	1.482372
C16	C17	1.349140
C17	C18	1.473261
C17	C20	1.457192
C19	H43	1.090945
C19	H42	1.093315
C19	H41	1.088728
C20	C21	1.334857
C20	H44	1.086880
C21	H45	1.085659
C21	C22	1.488969
C22	H46	1.092985
C22	H48	1.089879
C22	H47	1.092318

Solvation input


CPCM Dielectric	-0.02847601Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.43516889	Eh
Nuclear Repulsion	1758.42998522	Eh
Electronic Energy	-2723.86515411	Eh
One Electron Energy	-4803.07417984	Eh
Two Electron Energy	2079.20902572	Eh
Potential Energy	-1926.42472919	Eh
Kinetic Energy	960.98956029	Eh
Virial Ratio	2.00462607
Dispersion correction	-0.021479093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.55403	-18.15602	1.39801
y	14.22333	-12.47907	1.74426
z	1.98393	-1.67649	0.30744
μ [Debye]			5.73534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43516889	Eh
Final Single Point Energy	-965.45664799
CPCM Dielectric	-0.02847601	Eh
Nuclear Repulsion	1758.42998522	Eh
Dispersion correction	-0.021479093	Eh

Report data

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