Allethrin_RS_CONF156_octanol

Title:	Allethrin_RS_CONF156_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453708
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_RS_CONF156_octanol
O	0.002700	0.769553	-0.115164
O	1.340780	-0.684102	-1.149792
O	-3.688962	-1.864396	0.835646
C	3.599720	1.364408	-0.428665
C	3.567226	0.379880	0.687690
C	2.269188	1.045830	0.235049
C	3.889704	0.911452	-1.837995
C	4.141053	2.743328	-0.132513
C	3.861490	-1.061326	0.481454
C	1.206326	0.273767	-0.426933
C	3.282233	-2.075568	1.127278
C	-1.140091	0.126670	-0.680548
C	2.175936	-1.903326	2.120984
C	3.695394	-3.493804	0.877305
C	-1.512725	-1.186787	-0.002795
C	-2.321766	1.033493	-0.459516
C	-3.345211	0.388179	0.119679
C	-2.962889	-1.004646	0.383936
C	-2.274473	2.440704	-0.923681
C	-4.711790	0.897820	0.419285
C	-5.717345	0.631537	-0.663529
C	-5.475531	0.088667	-1.850160
H	3.897186	0.769038	1.648292
H	1.894300	1.817518	0.897396
H	3.410802	1.575057	-2.560854
H	4.965583	0.955122	-2.020070
H	3.564015	-0.102551	-2.052669
H	3.928146	3.056217	0.890687
H	5.224756	2.765654	-0.266013
H	3.709906	3.488031	-0.804657
H	4.649256	-1.291024	-0.230996
H	-0.986976	-0.008009	-1.755953
H	2.452815	-2.335286	3.086562
H	1.280115	-2.439060	1.794408
H	1.902326	-0.863377	2.290976
H	4.036489	-3.974029	1.798292
H	4.498189	-3.565586	0.143262
H	2.853045	-4.088524	0.513680
H	-0.919696	-1.358004	0.899939
H	-1.385146	-2.057908	-0.645543
H	-3.241981	2.934032	-0.854901
H	-1.557432	3.020584	-0.338253
H	-1.940094	2.488903	-1.962354
H	-4.686553	1.973272	0.616659
H	-5.075569	0.446445	1.347633
H	-6.733418	0.926908	-0.419448
H	-6.275323	-0.057401	-2.564989
H	-4.487409	-0.229546	-2.161109

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	1.338551
O1	C12	1.427911
O2	C10	1.207525
O3	C18	1.212598
C4	C5	1.488825
C4	C7	1.508466
C4	C6	1.520633
C4	C8	1.510685
C5	H23	1.087692
C5	C6	1.527506
C5	C9	1.485328
C6	H24	1.083857
C6	C10	1.471046
C7	H26	1.092050
C7	H25	1.091899
C7	H27	1.086444
C8	H29	1.092123
C8	H28	1.090948
C8	H30	1.091901
C9	H31	1.086702
C9	C11	1.334659
C11	C14	1.498193
C11	C13	1.497001
C12	H32	1.094568
C12	C15	1.524262
C12	C16	1.505835
C13	H33	1.093431
C13	H35	1.088694
C13	H34	1.093690
C14	H36	1.093242
C14	H38	1.093374
C14	H37	1.090161
C15	H39	1.093585
C15	C18	1.511857
C15	H40	1.090070
C16	C17	1.341394
C16	C19	1.482541
C17	C20	1.488971
C17	C18	1.468320
C19	H43	1.092234
C19	H41	1.088198
C19	H42	1.092307
C20	H44	1.093705
C20	H45	1.094488
C20	C21	1.501510
C21	H46	1.085921
C21	C22	1.327130
C22	H47	1.082582
C22	H48	1.083667

Solvation input


CPCM Dielectric	-0.03143821Eh
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	-965.42639028	Eh
Nuclear Repulsion	1831.62522241	Eh
Electronic Energy	-2797.05161270	Eh
One Electron Energy	-4949.88706779	Eh
Two Electron Energy	2152.83545510	Eh
Potential Energy	-1926.42176648	Eh
Kinetic Energy	960.99537620	Eh
Virial Ratio	2.00461086
Dispersion correction	-0.024213623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.66812	-12.66964	0.99848
y	4.01574	-1.67422	2.34153
z	-0.84747	0.82607	-0.02140
μ [Debye]			6.47045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42639028	Eh
Final Single Point Energy	-965.45060391
CPCM Dielectric	-0.03143821	Eh
Nuclear Repulsion	1831.62522241	Eh
Dispersion correction	-0.024213623	Eh

Report data

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