Allethrin_RS_CONF204_octanol

Title:	Allethrin_RS_CONF204_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453728
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_CONF204_octanol
O	-0.049840	0.935783	0.774935
O	1.043338	2.399057	-0.503612
O	-2.892483	-1.026228	-1.898173
C	3.659156	1.037851	0.417296
C	2.929453	-0.217490	0.047136
C	2.249644	0.856651	0.904531
C	4.038738	2.055650	-0.631846
C	4.714818	0.900377	1.491357
C	2.433605	-0.484851	-1.327128
C	1.063137	1.508993	0.309999
C	1.498304	-1.392601	-1.625158
C	-1.302608	1.369312	0.224051
C	0.818853	-2.245887	-0.598079
C	1.059932	-1.631623	-3.037452
C	-1.526004	0.853774	-1.192894
C	-2.360489	0.687387	1.055468
C	-3.049705	-0.217270	0.344910
C	-2.542732	-0.251009	-1.033691
C	-2.504456	1.012150	2.494450
C	-4.098509	-1.159593	0.823216
C	-3.546811	-2.413920	1.442184
C	-2.271021	-2.666900	1.707883
H	3.204735	-1.101927	0.613984
H	2.119462	0.594275	1.949653
H	4.127011	3.048740	-0.187897
H	5.014831	1.797484	-1.046479
H	3.341440	2.130590	-1.460511
H	4.879518	1.851962	2.001337
H	4.436510	0.163959	2.246874
H	5.666899	0.587163	1.058086
H	2.872804	0.086452	-2.139345
H	-1.376639	2.457238	0.298415
H	1.146259	-3.286558	-0.685253
H	-0.262507	-2.253932	-0.755874
H	1.008225	-1.926072	0.425215
H	1.569528	-0.977641	-3.744991
H	-0.016983	-1.474062	-3.142742
H	1.248662	-2.666029	-3.337926
H	-0.620939	0.494236	-1.683474
H	-1.946843	1.633114	-1.832287
H	-2.633111	2.088417	2.633948
H	-3.349945	0.501883	2.952568
H	-1.603845	0.732145	3.046486
H	-4.750802	-1.440035	-0.009344
H	-4.753461	-0.669746	1.550527
H	-4.293299	-3.162139	1.690940
H	-1.976678	-3.602303	2.166952
H	-1.476280	-1.962037	1.494298

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	C12	1.435565
O1	C10	1.335460
O2	C10	1.206055
O3	C18	1.212691
C4	C8	1.512259
C4	C6	1.502317
C4	C7	1.510197
C4	C5	1.498455
C5	C9	1.485244
C5	H23	1.085968
C5	C6	1.533312
C6	C10	1.478789
C6	H24	1.085389
C7	H25	1.091380
C7	H26	1.091480
C7	H27	1.085599
C8	H30	1.091918
C8	H28	1.092117
C8	H29	1.091134
C9	C11	1.337019
C9	H31	1.085808
C11	C13	1.498213
C11	C14	1.497957
C12	H32	1.092975
C12	C15	1.524276
C12	C16	1.508439
C13	H35	1.088703
C13	H33	1.094436
C13	H34	1.092842
C14	H38	1.093572
C14	H36	1.089950
C14	H37	1.093461
C15	H40	1.092383
C15	H39	1.090449
C15	C18	1.509843
C16	C17	1.341013
C16	C19	1.482183
C17	C18	1.469252
C17	C20	1.488872
C19	H43	1.092816
C19	H41	1.092869
C19	H42	1.088621
C20	C21	1.503605
C20	H44	1.094207
C20	H45	1.094483
C21	C22	1.327492
C21	H46	1.085797
C22	H48	1.083542
C22	H47	1.082756

Solvation input


CPCM Dielectric	-0.02882311Eh
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	-965.42316747	Eh
Nuclear Repulsion	1917.29882450	Eh
Electronic Energy	-2882.72199197	Eh
One Electron Energy	-5121.29460912	Eh
Two Electron Energy	2238.57261715	Eh
Potential Energy	-1926.41574961	Eh
Kinetic Energy	960.99258214	Eh
Virial Ratio	2.00461043
Dispersion correction	-0.028067394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.11704	-10.99620	0.12084
y	-6.06642	6.30596	0.23954
z	3.83167	-1.71217	2.11950
μ [Debye]			5.43032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42316747	Eh
Final Single Point Energy	-965.45123487
CPCM Dielectric	-0.02882311	Eh
Nuclear Repulsion	1917.2988245	Eh
Dispersion correction	-0.028067394	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License