Bioallethrin_CONF203_gas

Title:	Bioallethrin_CONF203_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453881
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_CONF203_gas
O	-0.564953	-0.277243	0.304144
O	0.567919	0.367947	2.119485
O	-4.638760	1.816421	0.753798
C	2.741489	1.171827	0.004094
C	3.100105	-0.151405	0.602462
C	1.714289	0.050292	0.040119
C	3.267099	1.519312	-1.367774
C	2.607381	2.371071	0.909910
C	4.016222	-1.118502	-0.056596
C	0.553018	0.077021	0.952531
C	5.340986	-0.987685	-0.129640
C	-1.774488	-0.308123	1.060831
C	6.083202	0.182188	0.439277
C	6.193103	-2.026850	-0.791995
C	-2.390389	1.067512	1.293791
C	-2.790316	-1.058809	0.239907
C	-3.914090	-0.353964	0.059090
C	-3.784871	0.969796	0.700743
C	-2.491235	-2.427321	-0.252847
C	-5.144566	-0.755278	-0.678889
C	-5.029633	-0.690518	-2.175708
C	-3.951576	-0.368465	-2.876570
H	3.127444	-0.155401	1.689901
H	1.513766	-0.408846	-0.922147
H	4.261712	1.963492	-1.295010
H	3.347578	0.649041	-2.017170
H	2.614396	2.246289	-1.853785
H	1.895485	3.092153	0.503469
H	2.284685	2.111184	1.914625
H	3.572166	2.876827	0.988885
H	3.560601	-2.006333	-0.485635
H	-1.592296	-0.828946	2.006708
H	6.663867	0.688029	-0.336130
H	6.800161	-0.147219	1.195393
H	5.426733	0.916826	0.901468
H	5.601632	-2.853117	-1.183918
H	6.924763	-2.439189	-0.093227
H	6.761904	-1.597179	-1.620315
H	-1.833233	1.852487	0.778339
H	-2.430766	1.347082	2.346196
H	-3.352944	-2.886528	-0.732446
H	-1.678627	-2.403831	-0.980912
H	-2.162668	-3.072182	0.565141
H	-5.970118	-0.109909	-0.365232
H	-5.443152	-1.770501	-0.396071
H	-5.943325	-0.936748	-2.707844
H	-3.978016	-0.349677	-3.957252
H	-3.011393	-0.104605	-2.409154

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	1.427061
O1	C10	1.340063
O2	C10	1.202764
O3	C18	1.203626
C4	C8	1.508865
C4	C7	1.509647
C4	C6	1.521275
C4	C5	1.495858
C5	H23	1.087790
C5	C6	1.509105
C5	C9	1.486238
C6	H24	1.084884
C6	C10	1.477078
C7	H26	1.088836
C7	H27	1.091203
C7	H25	1.091717
C8	H30	1.092170
C8	H28	1.091764
C8	H29	1.086796
C9	C11	1.333210
C9	H31	1.086236
C11	C13	1.497716
C11	C14	1.498226
C12	C15	1.525115
C12	H32	1.095050
C12	C16	1.506437
C13	H35	1.088239
C13	H33	1.092842
C13	H34	1.092818
C14	H37	1.092532
C14	H36	1.089109
C14	H38	1.092825
C15	H39	1.091925
C15	H40	1.089654
C15	C18	1.518497
C16	C19	1.484952
C16	C17	1.338794
C17	C20	1.489878
C17	C18	1.476739
C19	H43	1.092203
C19	H42	1.091312
C19	H41	1.087855
C20	H45	1.095362
C20	C21	1.502621
C20	H44	1.093809
C21	C22	1.325569
C21	H46	1.085648
C22	H47	1.081169
C22	H48	1.082610

Total SCF energy

	Value	Units
Total Energy	-965.40604532	Eh
Nuclear Repulsion	1788.64859929	Eh
Electronic Energy	-2754.05464461	Eh
One Electron Energy	-4863.36482507	Eh
Two Electron Energy	2109.31018047	Eh
Potential Energy	-1926.45737047	Eh
Kinetic Energy	961.05132515	Eh
Virial Ratio	2.00453120
Dispersion correction	-0.023318050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.80445	-23.62859	1.17586
y	-3.38987	2.20216	-1.18771
z	-9.34639	8.62898	-0.71741
μ [Debye]			4.62299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40604532	Eh
Final Single Point Energy	-965.42936337
Nuclear Repulsion	1788.64859929	Eh
Dispersion correction	-0.023318050	Eh

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