Allethrin_RR_CONF77_octanol

Title:	Allethrin_RR_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453552
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_CONF77_octanol
O	-0.333496	-0.620304	0.076026
O	0.742201	-0.000779	-1.791897
O	-4.475574	-2.631311	0.450032
C	2.670224	1.271123	0.365020
C	3.291556	0.046908	-0.236250
C	1.886960	-0.033702	0.309526
C	3.112534	1.707709	1.740046
C	2.318244	2.426221	-0.538478
C	4.375807	-0.706613	0.441493
C	0.740393	-0.205393	-0.601644
C	5.673471	-0.625005	0.135441
C	-1.561428	-0.868554	-0.608812
C	6.696552	-1.444185	0.861093
C	6.217203	0.268473	-0.936293
C	-2.169902	-2.185056	-0.148647
C	-2.583516	0.183427	-0.253701
C	-3.752255	-0.373371	0.126308
C	-3.599827	-1.838062	0.179925
C	-2.258135	1.622575	-0.391287
C	-5.020653	0.249427	0.478590
C	-5.514150	1.375108	-0.043212
C	-6.817022	1.979683	0.349014
H	3.348452	0.068864	-1.321030
H	1.774015	-0.526112	1.269488
H	3.299791	0.868231	2.409976
H	4.035248	2.289608	1.674982
H	2.354620	2.340839	2.206028
H	2.091229	2.123928	-1.558848
H	1.461917	2.984029	-0.151953
H	3.161089	3.119299	-0.586049
H	4.079323	-1.374986	1.244984
H	-1.392226	-0.863677	-1.688553
H	7.254797	-2.079658	0.168213
H	7.434055	-0.805346	1.354479
H	6.247944	-2.087262	1.618373
H	6.684243	-0.316943	-1.733216
H	5.461986	0.907984	-1.390571
H	6.999849	0.917351	-0.534383
H	-1.675923	-2.551689	0.755225
H	-2.114430	-2.978067	-0.895253
H	-1.234538	1.835280	-0.081309
H	-2.927058	2.247126	0.198957
H	-2.344721	1.937243	-1.434892
H	-5.617555	-0.283768	1.214077
H	-4.961920	1.897293	-0.818868
H	-7.342958	1.375927	1.088447
H	-6.672647	2.979131	0.767424
H	-7.468436	2.102561	-0.519255

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	1.335899
O1	C12	1.427742
O2	C10	1.207714
O3	C18	1.212079
C4	C7	1.508954
C4	C8	1.508128
C4	C5	1.498760
C4	C6	1.522876
C5	H23	1.086493
C5	C9	1.484160
C5	C6	1.509059
C6	H24	1.084782
C6	C10	1.474559
C7	H26	1.092813
C7	H25	1.090227
C7	H27	1.091983
C8	H29	1.092633
C8	H30	1.092249
C8	H28	1.088151
C9	H31	1.086381
C9	C11	1.335762
C11	C13	1.498106
C11	C14	1.497518
C12	C16	1.509116
C12	H32	1.092929
C12	C15	1.521568
C13	H35	1.090078
C13	H34	1.093369
C13	H33	1.093410
C14	H38	1.093210
C14	H37	1.088896
C14	H36	1.093583
C15	H40	1.090580
C15	C18	1.507664
C15	H39	1.093352
C16	C19	1.481874
C16	C17	1.349215
C17	C18	1.473577
C17	C20	1.456301
C19	H43	1.093446
C19	H41	1.090450
C19	H42	1.088995
C20	C21	1.335281
C20	H44	1.086982
C21	C22	1.488901
C21	H45	1.085945
C22	H47	1.093072
C22	H46	1.089904
C22	H48	1.092397

Solvation input


CPCM Dielectric	-0.02842274Eh
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	-965.43554271	Eh
Nuclear Repulsion	1758.47431449	Eh
Electronic Energy	-2723.90985720	Eh
One Electron Energy	-4803.14642592	Eh
Two Electron Energy	2079.23656872	Eh
Potential Energy	-1926.42676121	Eh
Kinetic Energy	960.99121850	Eh
Virial Ratio	2.00462473
Dispersion correction	-0.021792143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.39383	-18.93250	1.46133
y	15.20640	-13.38944	1.81695
z	3.21570	-2.85774	0.35796
μ [Debye]			5.99613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43554271	Eh
Final Single Point Energy	-965.45733485
CPCM Dielectric	-0.02842274	Eh
Nuclear Repulsion	1758.47431449	Eh
Dispersion correction	-0.021792143	Eh

Report data

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