Allethrin_RS_CONF255_gas

Title:	Allethrin_RS_CONF255_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453667
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_CONF255_gas
O	0.233289	0.718455	0.503813
O	0.503949	2.463487	1.864727
O	-3.922385	1.813542	-1.296725
C	3.064261	1.135640	-0.454545
C	3.205990	0.237372	0.735346
C	2.428206	1.535548	0.864359
C	2.236746	0.716263	-1.646031
C	4.271249	1.959407	-0.844357
C	2.565702	-1.097483	0.863317
C	0.976477	1.631379	1.136547
C	2.911107	-2.179274	0.163806
C	-1.174199	0.754613	0.727324
C	3.967466	-2.177464	-0.897436
C	2.255850	-3.505788	0.404439
C	-1.897356	1.911303	0.045265
C	-1.765894	-0.488518	0.115204
C	-2.819307	-0.211153	-0.663426
C	-3.025939	1.249456	-0.724743
C	-1.210393	-1.826593	0.440129
C	-3.718266	-1.164429	-1.372838
C	-4.759735	-1.815236	-0.507545
C	-4.908938	-1.668718	0.801127
H	4.172840	0.295822	1.231781
H	2.946570	2.323554	1.397906
H	2.896635	0.315532	-2.417571
H	1.502690	-0.048259	-1.414915
H	1.715654	1.571870	-2.078819
H	3.971996	2.862583	-1.378798
H	4.855976	2.267473	0.023370
H	4.930914	1.389207	-1.502014
H	1.808322	-1.207345	1.632410
H	-1.361394	0.758938	1.806950
H	4.739582	-2.916010	-0.669100
H	4.455200	-1.211659	-1.010271
H	3.547652	-2.457873	-1.866441
H	1.765699	-3.872219	-0.501358
H	1.508367	-3.458334	1.195403
H	2.992074	-4.262561	0.685806
H	-1.243071	2.425169	-0.662784
H	-2.268987	2.663397	0.739313
H	-1.831713	-2.631393	0.053162
H	-0.203064	-1.934219	0.033326
H	-1.126221	-1.958382	1.521260
H	-3.129887	-1.948290	-1.860851
H	-4.227073	-0.632990	-2.182071
H	-5.447547	-2.463187	-1.041370
H	-5.699477	-2.180606	1.331407
H	-4.264610	-1.030107	1.391015

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	1.425583
O1	C10	1.336455
O2	C10	1.202469
O3	C18	1.203732
C4	C5	1.497602
C4	C8	1.512404
C4	C6	1.517893
C4	C7	1.510065
C5	H23	1.088422
C5	C6	1.518833
C5	C9	1.485996
C6	H24	1.083664
C6	C10	1.480131
C7	H26	1.084780
C7	H25	1.091473
C7	H27	1.091286
C8	H29	1.090761
C8	H28	1.091287
C8	H30	1.092153
C9	C11	1.333751
C9	H31	1.084988
C11	C14	1.498968
C11	C13	1.497375
C12	C16	1.506708
C12	H32	1.095743
C12	C15	1.525153
C13	H34	1.087840
C13	H33	1.092589
C13	H35	1.092632
C14	H38	1.092657
C14	H37	1.089315
C14	H36	1.093155
C15	H39	1.092465
C15	C18	1.518108
C15	H40	1.088787
C16	C17	1.338983
C16	C19	1.484790
C17	C18	1.476426
C17	C20	1.490009
C19	H41	1.087881
C19	H43	1.092382
C19	H42	1.091688
C20	H44	1.094890
C20	C21	1.502311
C20	H45	1.093696
C21	H46	1.085309
C21	C22	1.325274
C22	H48	1.082105
C22	H47	1.080823

Total SCF energy

	Value	Units
Total Energy	-965.39850227	Eh
Nuclear Repulsion	1873.33744286	Eh
Electronic Energy	-2838.73594513	Eh
One Electron Energy	-5032.44121424	Eh
Two Electron Energy	2193.70526911	Eh
Potential Energy	-1926.45249411	Eh
Kinetic Energy	961.05399184	Eh
Virial Ratio	2.00452057
Dispersion correction	-0.026787409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.11472	-14.66875	1.44597
y	-16.38349	14.74486	-1.63862
z	-5.32875	5.12867	-0.20008
μ [Debye]			5.57804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39850227	Eh
Final Single Point Energy	-965.42528968
Nuclear Repulsion	1873.33744286	Eh
Dispersion correction	-0.026787409	Eh

Report data

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