Bioallethrin_S_CONF61_gas

Title:	Bioallethrin_S_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454146
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF61_gas
O	-0.416737	-0.336763	-1.694641
O	-0.144416	-0.096074	0.513711
O	-4.150910	-2.423490	0.429112
C	2.384670	1.508105	-0.451994
C	2.772038	0.172528	0.105889
C	1.702831	0.248437	-0.962231
C	1.648146	2.474163	0.443624
C	3.309182	2.200299	-1.425877
C	4.065369	-0.470998	-0.191203
C	0.306412	-0.074274	-0.602460
C	4.904871	-1.015793	0.692513
C	-1.803700	-0.643289	-1.564278
C	6.196170	-1.632459	0.243291
C	4.672253	-1.069862	2.172090
C	-2.152023	-1.956621	-0.870362
C	-2.625930	0.401156	-0.849182
C	-3.566291	-0.158711	-0.077372
C	-3.409880	-1.625406	-0.084139
C	-2.409839	1.848748	-1.100106
C	-4.638430	0.517006	0.706539
C	-4.191343	1.082254	2.024914
C	-2.959770	1.062348	2.515114
H	2.368757	-0.019582	1.093875
H	1.987144	-0.050793	-1.965163
H	1.012099	3.143149	-0.141028
H	1.025368	1.978167	1.184167
H	2.368171	3.095743	0.979071
H	4.107334	2.716848	-0.889939
H	3.778893	1.515510	-2.130390
H	2.763252	2.944317	-2.008330
H	4.356969	-0.498049	-1.236950
H	-2.131120	-0.676083	-2.607603
H	7.051105	-1.137228	0.710629
H	6.250965	-2.685142	0.531855
H	6.326008	-1.574921	-0.836760
H	5.474907	-0.553476	2.704369
H	3.732488	-0.622353	2.486279
H	4.681116	-2.103594	2.525713
H	-1.377754	-2.264569	-0.166260
H	-2.319754	-2.784600	-1.558542
H	-1.513998	2.198653	-0.582280
H	-3.241610	2.449508	-0.737202
H	-2.267363	2.053984	-2.162607
H	-5.091131	1.320784	0.115873
H	-5.444073	-0.200130	0.889605
H	-4.982709	1.540753	2.610285
H	-2.747968	1.494282	3.483951
H	-2.126909	0.614910	1.989006

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	1.426401
O1	C10	1.335928
O2	C10	1.203976
O3	C18	1.203948
C4	C5	1.498350
C4	C7	1.509261
C4	C8	1.510729
C4	C6	1.520529
C5	H23	1.084278
C5	C6	1.513224
C5	C9	1.474820
C6	H24	1.084548
C6	C10	1.477689
C7	H25	1.092665
C7	H27	1.091559
C7	H26	1.087322
C8	H28	1.091375
C8	H29	1.088992
C8	H30	1.091263
C9	C11	1.335110
C9	H31	1.085978
C11	C14	1.498727
C11	C13	1.499843
C12	C16	1.509400
C12	C15	1.525677
C12	H32	1.093986
C13	H35	1.089348
C13	H34	1.092892
C13	H33	1.092965
C14	H38	1.092579
C14	H37	1.087261
C14	H36	1.092808
C15	H39	1.090910
C15	H40	1.089621
C15	C18	1.519886
C16	C19	1.484985
C16	C17	1.339187
C17	C18	1.475027
C17	C20	1.490165
C19	H41	1.092295
C19	H43	1.091480
C19	H42	1.088327
C20	C21	1.502499
C20	H44	1.095392
C20	H45	1.094010
C21	C22	1.325694
C21	H46	1.085882
C22	H47	1.081699
C22	H48	1.081965

Total SCF energy

	Value	Units
Total Energy	-965.40374607	Eh
Nuclear Repulsion	1833.79254121	Eh
Electronic Energy	-2799.19628728	Eh
One Electron Energy	-4953.80092764	Eh
Two Electron Energy	2154.60464036	Eh
Potential Energy	-1926.44437843	Eh
Kinetic Energy	961.04063236	Eh
Virial Ratio	2.00453999
Dispersion correction	-0.024219691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.53699	-21.29079	1.24620
y	11.05891	-9.89918	1.15973
z	3.92558	-4.93022	-1.00464
μ [Debye]			5.02434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40374607	Eh
Final Single Point Energy	-965.42796576
Nuclear Repulsion	1833.79254121	Eh
Dispersion correction	-0.024219691	Eh

Report data

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