Allethrin_RR_CONF41_octanol

Title:	Allethrin_RR_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453535
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_CONF41_octanol
O	-0.130905	0.578575	-0.226835
O	1.104997	0.233911	-2.053633
O	-3.675240	-2.322234	-0.862754
C	3.226266	1.768348	-0.242522
C	3.563556	0.323929	-0.392337
C	2.165972	0.711514	0.039956
C	3.722989	2.515145	0.971389
C	3.126849	2.632611	-1.475123
C	4.472245	-0.381347	0.548782
C	1.032897	0.485425	-0.873561
C	4.318475	-1.640109	0.967737
C	-1.325583	0.356205	-0.980485
C	5.302899	-2.274888	1.901562
C	3.172257	-2.513792	0.559169
C	-1.622597	-1.111943	-1.236732
C	-2.480413	0.852806	-0.156756
C	-3.457456	-0.071983	-0.032911
C	-3.028122	-1.308562	-0.717695
C	-2.450501	2.240208	0.363926
C	-4.730810	0.124613	0.642254
C	-5.678859	-0.792376	0.861859
C	-6.957983	-0.501645	1.566043
H	3.618026	-0.016347	-1.424198
H	1.926482	0.579090	1.089330
H	3.075023	3.365485	1.192597
H	3.759237	1.888737	1.863027
H	4.728429	2.905445	0.798478
H	4.091687	3.104587	-1.672434
H	2.852698	2.075391	-2.368637
H	2.394564	3.431177	-1.337908
H	5.342270	0.173017	0.890780
H	-1.277123	0.926180	-1.913151
H	6.105995	-1.592731	2.180424
H	4.812409	-2.611017	2.819070
H	5.755678	-3.162541	1.451714
H	2.549748	-2.765108	1.422324
H	2.530666	-2.061370	-0.194876
H	3.536057	-3.463011	0.157919
H	-0.944558	-1.764614	-0.680914
H	-1.556337	-1.392687	-2.287713
H	-3.403486	2.562240	0.776667
H	-2.168741	2.937698	-0.427370
H	-1.699273	2.341447	1.149925
H	-4.914622	1.131568	1.005517
H	-5.543275	-1.812711	0.526305
H	-7.814874	-0.722155	0.924512
H	-7.069723	-1.135382	2.449395
H	-7.030009	0.539070	1.882723

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	1.334678
O1	C12	1.429927
O2	C10	1.208730
O3	C18	1.211336
C4	C7	1.509311
C4	C6	1.523455
C4	C8	1.508688
C4	C5	1.490824
C5	C6	1.513387
C5	H23	1.087884
C5	C9	1.486215
C6	H24	1.084471
C6	C10	1.472918
C7	H27	1.092310
C7	H26	1.090284
C7	H25	1.091728
C8	H28	1.092065
C8	H30	1.092143
C8	H29	1.088127
C9	H31	1.086842
C9	C11	1.335534
C11	C13	1.498020
C11	C14	1.498021
C12	C16	1.502922
C12	H32	1.094114
C12	C15	1.519651
C13	H33	1.089984
C13	H35	1.093298
C13	H34	1.093336
C14	H38	1.092872
C14	H37	1.088535
C14	H36	1.093487
C15	H40	1.089848
C15	H39	1.093000
C15	C18	1.511145
C16	C19	1.482191
C16	C17	1.350994
C17	C18	1.477290
C17	C20	1.454623
C19	H41	1.087309
C19	H43	1.091965
C19	H42	1.091801
C20	C21	1.337121
C20	H44	1.086142
C21	H45	1.082619
C21	C22	1.488811
C22	H46	1.092908
C22	H47	1.092895
C22	H48	1.090212

Solvation input


CPCM Dielectric	-0.02682699Eh
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	-965.43657622	Eh
Nuclear Repulsion	1778.59075602	Eh
Electronic Energy	-2744.02733224	Eh
One Electron Energy	-4843.61987154	Eh
Two Electron Energy	2099.59253930	Eh
Potential Energy	-1926.44184935	Eh
Kinetic Energy	961.00527313	Eh
Virial Ratio	2.00461111
Dispersion correction	-0.021685505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.85012	-12.11720	0.73292
y	5.23593	-3.42738	1.80855
z	10.57226	-9.19933	1.37293
μ [Debye]			6.06471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43657622	Eh
Final Single Point Energy	-965.45826172
CPCM Dielectric	-0.02682699	Eh
Nuclear Repulsion	1778.59075602	Eh
Dispersion correction	-0.021685505	Eh

Report data

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