Allethrin_CONF231_gas

Title:	Allethrin_CONF231_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453263
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_CONF231_gas
O	0.277815	-0.535064	0.609144
O	-0.978009	0.497415	2.142880
O	3.745115	2.466441	0.013342
C	-3.189263	-1.470469	1.054178
C	-3.383427	-0.107850	0.483991
C	-2.018723	-0.761210	0.391414
C	-3.229430	-1.647797	2.552278
C	-3.726766	-2.661432	0.296581
C	-4.183680	0.135169	-0.744008
C	-0.894109	-0.195439	1.162399
C	-3.895851	1.039674	-1.680883
C	1.459042	-0.008746	1.211642
C	-4.779162	1.237880	-2.874873
C	-2.689045	1.925610	-1.626974
C	1.712975	1.461284	0.892820
C	2.627368	-0.748402	0.613155
C	3.551464	0.085890	0.121199
C	3.106832	1.484773	0.291599
C	2.656053	-2.233815	0.642068
C	4.840417	-0.229883	-0.564278
C	4.627942	-0.321861	-2.048651
C	5.053942	0.574855	-2.926096
H	-3.429177	0.682829	1.229651
H	-1.741986	-1.150526	-0.581605
H	-4.253076	-1.856802	2.868333
H	-2.611521	-2.491919	2.864149
H	-2.889877	-0.766581	3.090512
H	-3.658886	-2.534418	-0.783788
H	-3.173197	-3.564090	0.560132
H	-4.775906	-2.834511	0.544612
H	-5.088819	-0.454586	-0.858516
H	1.417957	-0.179034	2.292690
H	-5.626395	0.553414	-2.878227
H	-5.171326	2.257325	-2.906520
H	-4.222549	1.090776	-3.803780
H	-2.978343	2.974847	-1.719408
H	-2.122713	1.820245	-0.704694
H	-2.016135	1.715546	-2.462193
H	1.643616	2.112144	1.763437
H	1.002080	1.838617	0.154130
H	1.887099	-2.646251	-0.013392
H	2.444452	-2.608105	1.645824
H	3.617318	-2.634107	0.325267
H	5.566490	0.554107	-0.342062
H	5.253902	-1.168996	-0.187750
H	4.055154	-1.178004	-2.392790
H	4.854980	0.469542	-3.983876
H	5.607109	1.452699	-2.617386

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	1.339717
O1	C12	1.426644
O2	C10	1.203507
O3	C18	1.203538
C4	C5	1.489813
C4	C7	1.509093
C4	C6	1.520680
C4	C8	1.510383
C5	H23	1.087785
C5	C9	1.485747
C5	C6	1.515872
C6	H24	1.083936
C6	C10	1.476236
C7	H25	1.091524
C7	H27	1.086984
C7	H26	1.091612
C8	H29	1.091187
C8	H28	1.089925
C8	H30	1.091866
C9	C11	1.333683
C9	H31	1.086370
C11	C14	1.498055
C11	C13	1.498378
C12	H32	1.095149
C12	C15	1.525489
C12	C16	1.506739
C13	H35	1.092852
C13	H34	1.092732
C13	H33	1.089178
C14	H36	1.092307
C14	H37	1.087398
C14	H38	1.092944
C15	H39	1.089221
C15	C18	1.518175
C15	H40	1.092435
C16	C19	1.485971
C16	C17	1.338662
C17	C18	1.477703
C17	C20	1.493650
C19	H43	1.088406
C19	H42	1.091968
C19	H41	1.091339
C20	C21	1.502321
C20	H45	1.093013
C20	H44	1.091422
C21	H46	1.086047
C21	C22	1.324947
C22	H48	1.082546
C22	H47	1.081469

Total SCF energy

	Value	Units
Total Energy	-965.40559919	Eh
Nuclear Repulsion	1802.05178985	Eh
Electronic Energy	-2767.45738904	Eh
One Electron Energy	-4890.22484538	Eh
Two Electron Energy	2122.76745634	Eh
Potential Energy	-1926.45609023	Eh
Kinetic Energy	961.05049104	Eh
Virial Ratio	2.00453161
Dispersion correction	-0.022752980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.66598	14.97050	-0.69547
y	-8.05560	6.55158	-1.50402
z	-8.48529	8.15511	-0.33018
μ [Debye]			4.29464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40559919	Eh
Final Single Point Energy	-965.42835217
Nuclear Repulsion	1802.05178985	Eh
Dispersion correction	-0.022752980	Eh

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