Allethrin_RS_CONF153_gas

Title:	Allethrin_RS_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453630
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_CONF153_gas
O	-0.090459	0.918692	-0.021400
O	1.336941	0.503848	-1.689379
O	-3.550236	-1.982005	-0.990453
C	3.576239	1.412215	0.257506
C	3.335779	-0.015986	0.606309
C	2.156268	0.958350	0.521620
C	4.032166	1.798401	-1.128135
C	4.167410	2.293372	1.334169
C	3.519843	-1.116136	-0.371494
C	1.142873	0.774008	-0.535153
C	2.883448	-2.286697	-0.336117
C	-1.186297	0.703008	-0.907673
C	1.838565	-2.628075	0.681277
C	3.165215	-3.356712	-1.345443
C	-1.456464	-0.767851	-1.207388
C	-2.429663	1.194002	-0.212570
C	-3.393558	0.264734	-0.185979
C	-2.907066	-0.979919	-0.814049
C	-2.491239	2.576133	0.326685
C	-4.766305	0.375855	0.382751
C	-4.839977	0.259554	1.878987
C	-3.819969	0.131536	2.715776
H	3.570029	-0.285672	1.633208
H	1.738757	1.261671	1.474861
H	3.736519	2.824497	-1.352384
H	5.121982	1.754814	-1.177231
H	3.631196	1.163931	-1.912051
H	5.257145	2.234175	1.321085
H	3.888873	3.337405	1.181454
H	3.834068	2.003393	2.331538
H	4.249230	-0.953420	-1.157987
H	-1.021345	1.271342	-1.829260
H	0.906115	-2.919876	0.190681
H	1.615403	-1.806849	1.359847
H	2.145069	-3.486757	1.284129
H	3.940851	-3.059728	-2.049880
H	2.266506	-3.597449	-1.918378
H	3.485548	-4.282839	-0.861570
H	-0.822806	-1.420683	-0.602694
H	-1.285861	-1.036491	-2.249213
H	-1.789376	2.697029	1.153527
H	-2.206788	3.304358	-0.436007
H	-3.483579	2.828115	0.694627
H	-5.393716	-0.404395	-0.057664
H	-5.224996	1.324361	0.083400
H	-5.846840	0.285714	2.283876
H	-3.983436	0.055043	3.781862
H	-2.792024	0.095526	2.378158

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	1.425784
O1	C10	1.343869
O2	C10	1.201202
O3	C18	1.203729
C4	C5	1.489712
C4	C6	1.513957
C4	C7	1.508976
C4	C8	1.511663
C5	C6	1.532237
C5	C9	1.483344
C5	H23	1.087256
C6	H24	1.083968
C6	C10	1.475710
C7	H25	1.091131
C7	H26	1.091792
C7	H27	1.085290
C8	H29	1.091288
C8	H28	1.091420
C8	H30	1.090848
C9	C11	1.332840
C9	H31	1.084921
C11	C13	1.497802
C11	C14	1.497686
C12	H32	1.095233
C12	C16	1.506719
C12	C15	1.525203
C13	H35	1.093028
C13	H34	1.088426
C13	H33	1.093296
C14	H38	1.092912
C14	H37	1.092651
C14	H36	1.089056
C15	H40	1.089345
C15	H39	1.092413
C15	C18	1.517872
C16	C19	1.484882
C16	C17	1.339156
C17	C18	1.476586
C17	C20	1.490046
C19	H43	1.087941
C19	H41	1.091281
C19	H42	1.092210
C20	H45	1.095295
C20	H44	1.093801
C20	C21	1.502556
C21	H46	1.085538
C21	C22	1.325527
C22	H48	1.082568
C22	H47	1.081255

Total SCF energy

	Value	Units
Total Energy	-965.40243665	Eh
Nuclear Repulsion	1848.11515869	Eh
Electronic Energy	-2813.51759533	Eh
One Electron Energy	-4982.49604278	Eh
Two Electron Energy	2168.97844745	Eh
Potential Energy	-1926.45245009	Eh
Kinetic Energy	961.05001345	Eh
Virial Ratio	2.00452882
Dispersion correction	-0.024420261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.80190	-13.25580	0.54610
y	1.90258	-0.67256	1.23003
z	6.59312	-5.82367	0.76945
μ [Debye]			3.94039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40243665	Eh
Final Single Point Energy	-965.42685691
Nuclear Repulsion	1848.11515869	Eh
Dispersion correction	-0.024420261	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License