Allethrin_RR_CONF60_gas

Title:	Allethrin_RR_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453488
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_CONF60_gas
O	-0.133479	-0.553610	-0.010519
O	0.896878	0.355136	-1.785712
O	-4.174427	-2.783165	0.161391
C	2.519788	1.750076	0.540770
C	3.343157	0.723151	-0.158395
C	1.967884	0.344807	0.350120
C	2.858005	2.115986	1.966197
C	1.966273	2.905525	-0.257376
C	4.561704	0.130159	0.447811
C	0.886093	0.068571	-0.616081
C	5.037221	-1.084920	0.172253
C	-1.285208	-0.914783	-0.778097
C	6.298881	-1.590376	0.802417
C	4.370863	-2.031996	-0.778109
C	-1.849756	-2.239397	-0.287376
C	-2.392648	0.089158	-0.569038
C	-3.529140	-0.497546	-0.150822
C	-3.322685	-1.960648	-0.052749
C	-2.161453	1.522787	-0.882399
C	-4.835695	0.077036	0.131662
C	-5.062125	1.278258	0.664726
C	-6.417542	1.829345	0.951219
H	3.378327	0.843692	-1.238325
H	1.929709	-0.254917	1.252308
H	3.214865	1.263321	2.543522
H	3.633682	2.884154	1.993677
H	1.980582	2.515391	2.477168
H	1.764962	2.645334	-1.293829
H	1.040124	3.280644	0.183566
H	2.684212	3.727647	-0.257388
H	5.118231	0.754821	1.140417
H	-1.016544	-0.954351	-1.837107
H	7.047326	-1.831689	0.043561
H	6.736928	-0.862593	1.484402
H	6.116769	-2.510539	1.363108
H	4.108189	-2.965214	-0.273465
H	3.464817	-1.625403	-1.222646
H	5.048668	-2.301879	-1.591778
H	-1.389795	-2.536435	0.657552
H	-1.710850	-3.062005	-0.988930
H	-1.662238	2.030116	-0.052436
H	-3.097825	2.046186	-1.070981
H	-1.514536	1.632556	-1.752585
H	-5.681136	-0.571849	-0.077463
H	-4.221743	1.906017	0.944400
H	-6.580091	2.770835	0.422049
H	-7.205742	1.137624	0.656557
H	-6.537129	2.045020	2.014979

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	1.430420
O1	C10	1.339157
O2	C10	1.204273
O3	C18	1.203268
C4	C6	1.521751
C4	C7	1.510008
C4	C8	1.509463
C4	C5	1.490417
C5	C6	1.514301
C5	H23	1.087206
C5	C9	1.484581
C6	H24	1.084006
C6	C10	1.476524
C7	H25	1.089812
C7	H27	1.091094
C7	H26	1.092022
C8	H29	1.092198
C8	H30	1.091477
C8	H28	1.087410
C9	C11	1.333591
C9	H31	1.086107
C11	C13	1.498125
C11	C14	1.498057
C12	C16	1.509313
C12	H32	1.093274
C12	C15	1.521224
C13	H35	1.092812
C13	H34	1.089338
C13	H33	1.092824
C14	H38	1.092847
C14	H37	1.088049
C14	H36	1.092959
C15	H40	1.090026
C15	C18	1.517324
C15	H39	1.092101
C16	C19	1.485577
C16	C17	1.345637
C17	C18	1.480848
C17	C20	1.455001
C19	H41	1.093360
C19	H42	1.089175
C19	H43	1.089851
C20	H44	1.086073
C20	C21	1.333552
C21	C22	1.490949
C21	H45	1.085606
C22	H46	1.092175
C22	H48	1.091972
C22	H47	1.089295

Total SCF energy

	Value	Units
Total Energy	-965.41252103	Eh
Nuclear Repulsion	1784.60093077	Eh
Electronic Energy	-2750.01345180	Eh
One Electron Energy	-4855.26286769	Eh
Two Electron Energy	2105.24941589	Eh
Potential Energy	-1926.45935279	Eh
Kinetic Energy	961.04683176	Eh
Virial Ratio	2.00454264
Dispersion correction	-0.022302575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.75697	-14.85844	0.89852
y	11.65571	-10.61364	1.04207
z	5.36610	-4.95930	0.40680
μ [Debye]			3.64705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41252103	Eh
Final Single Point Energy	-965.43482361
Nuclear Repulsion	1784.60093077	Eh
Dispersion correction	-0.022302575	Eh

Report data

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