Allethrin_RR_CONF141_gas

Title:	Allethrin_RR_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453472
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_CONF141_gas
O	0.172149	-0.651015	0.063020
O	0.989548	-2.647071	0.644419
O	-4.258409	-0.966135	1.412013
C	2.558133	0.312210	1.850518
C	2.693304	0.677887	0.408688
C	2.413103	-0.761723	0.785686
C	3.798302	0.212305	2.706399
C	1.349448	0.797303	2.615288
C	3.995950	1.044313	-0.204737
C	1.142167	-1.463769	0.504074
C	4.299579	0.886457	-1.493912
C	-1.097386	-1.238856	-0.215652
C	5.628691	1.308076	-2.042187
C	3.353751	0.289387	-2.491517
C	-1.939794	-1.521927	1.018459
C	-1.890012	-0.237091	-1.008114
C	-3.118527	-0.026470	-0.493913
C	-3.268787	-0.843932	0.737412
C	-1.282598	0.357213	-2.227783
C	-4.137986	0.849911	-1.044705
C	-5.358671	1.065253	-0.546782
C	-6.346657	1.995221	-1.163115
H	1.836795	1.209411	0.003633
H	3.255633	-1.441325	0.724746
H	4.651927	-0.187053	2.159352
H	4.080661	1.193128	3.094748
H	3.620940	-0.442685	3.560705
H	1.575115	1.750153	3.097410
H	0.480364	0.954521	1.980198
H	1.073264	0.090623	3.400536
H	4.737643	1.497069	0.446704
H	-0.944580	-2.148429	-0.806772
H	6.151082	0.463027	-2.497553
H	5.511555	2.060113	-2.826502
H	6.275446	1.726106	-1.271888
H	3.124282	1.007954	-3.282701
H	3.803845	-0.577046	-2.982468
H	2.413216	-0.031478	-2.047655
H	-1.498606	-1.074476	1.912559
H	-2.071851	-2.583382	1.224063
H	-2.000910	0.902952	-2.834883
H	-0.834355	-0.418605	-2.852548
H	-0.478293	1.045792	-1.960937
H	-3.860939	1.384205	-1.949157
H	-5.671006	0.553359	0.354003
H	-6.637005	2.778126	-0.458945
H	-5.957378	2.476314	-2.060503
H	-7.264025	1.467375	-1.432504

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	1.426511
O1	C10	1.340161
O2	C10	1.201330
O3	C18	1.203899
C4	C5	1.493608
C4	C6	1.519287
C4	C7	1.510143
C4	C8	1.510334
C5	C9	1.485747
C5	H23	1.086368
C5	C6	1.514304
C6	H24	1.084172
C6	C10	1.479004
C7	H27	1.091012
C7	H25	1.089689
C7	H26	1.092042
C8	H30	1.091920
C8	H28	1.091462
C8	H29	1.087825
C9	H31	1.086035
C9	C11	1.333822
C11	C13	1.498301
C11	C14	1.498766
C12	H32	1.095489
C12	C16	1.503258
C12	C15	1.520793
C13	H34	1.092900
C13	H35	1.089221
C13	H33	1.092867
C14	H37	1.092851
C14	H38	1.088381
C14	H36	1.093145
C15	H40	1.089219
C15	H39	1.092828
C15	C18	1.518185
C16	C19	1.486520
C16	C17	1.348337
C17	C18	1.485592
C17	C20	1.452829
C19	H43	1.091904
C19	H41	1.087370
C19	H42	1.092313
C20	C21	1.335804
C20	H44	1.086397
C21	C22	1.490243
C21	H45	1.082129
C22	H46	1.092290
C22	H47	1.090089
C22	H48	1.092134

Total SCF energy

	Value	Units
Total Energy	-965.41113114	Eh
Nuclear Repulsion	1808.53207626	Eh
Electronic Energy	-2773.94320740	Eh
One Electron Energy	-4903.01502929	Eh
Two Electron Energy	2129.07182189	Eh
Potential Energy	-1926.45379445	Eh
Kinetic Energy	961.04266331	Eh
Virial Ratio	2.00454555
Dispersion correction	-0.023084697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.41812	-13.46596	0.95217
y	13.55620	-12.38791	1.16830
z	-6.73024	5.73874	-0.99150
μ [Debye]			4.58554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41113114	Eh
Final Single Point Energy	-965.43421584
Nuclear Repulsion	1808.53207626	Eh
Dispersion correction	-0.023084697	Eh

Report data

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