Allethrin_CONF80_gas

Title:	Allethrin_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453300
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_CONF80_gas
O	0.314168	0.521371	-0.315855
O	-0.652062	-0.335577	1.517986
O	4.463890	2.333727	-0.984996
C	-2.659044	-1.484479	-0.599555
C	-3.262570	-0.292083	0.077842
C	-1.876857	-0.185517	-0.531020
C	-2.263440	-2.668254	0.249906
C	-3.142034	-1.887965	-1.972451
C	-4.376535	0.484365	-0.494289
C	-0.706933	-0.025676	0.356421
C	-5.395383	0.991476	0.202047
C	1.542295	0.772301	0.368914
C	-6.480224	1.774863	-0.471511
C	-5.527472	0.827174	1.694353
C	2.193577	2.034964	-0.178828
C	2.536584	-0.330109	0.091473
C	3.681147	0.142545	-0.420125
C	3.591149	1.606543	-0.587020
C	2.211097	-1.742496	0.415861
C	4.911194	-0.618268	-0.781720
C	5.754790	-1.062113	0.379160
C	5.499866	-0.875919	1.666363
H	-3.249403	-0.350907	1.161083
H	-1.801613	0.352066	-1.469670
H	-1.984860	-2.391757	1.263388
H	-3.100755	-3.365429	0.312103
H	-1.423410	-3.205947	-0.195445
H	-2.390752	-2.499321	-2.475151
H	-4.056525	-2.478622	-1.897325
H	-3.352807	-1.037400	-2.618993
H	-4.354056	0.659689	-1.565312
H	1.351503	0.841531	1.443109
H	-6.549573	2.784967	-0.059425
H	-6.319396	1.862163	-1.545470
H	-7.456084	1.308131	-0.314808
H	-5.481046	-0.219333	1.999121
H	-4.735742	1.354737	2.230387
H	-6.476245	1.225166	2.053461
H	2.235381	2.849526	0.544808
H	1.658289	2.408928	-1.053666
H	3.066153	-2.400075	0.275439
H	1.393180	-2.107200	-0.209862
H	1.874515	-1.833601	1.449692
H	4.648299	-1.498117	-1.378767
H	5.528373	0.003217	-1.436984
H	6.663617	-1.585493	0.098566
H	6.181600	-1.233088	2.425548
H	4.617198	-0.355064	2.014252

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	1.339352
O1	C12	1.428345
O2	C10	1.203446
O3	C18	1.203685
C4	C6	1.517833
C4	C5	1.498305
C4	C8	1.510273
C4	C7	1.509771
C5	C6	1.517323
C5	H23	1.084917
C5	C9	1.473473
C6	C10	1.477099
C6	H24	1.084307
C7	H26	1.091338
C7	H25	1.086832
C7	H27	1.092292
C8	H30	1.088992
C8	H29	1.091244
C8	H28	1.091278
C9	H31	1.085511
C9	C11	1.334203
C11	C14	1.507123
C11	C13	1.498084
C12	C15	1.522665
C12	H32	1.093201
C12	C16	1.510262
C13	H35	1.093022
C13	H34	1.089438
C13	H33	1.093130
C14	H37	1.092013
C14	H38	1.089737
C14	H36	1.090970
C15	H39	1.090371
C15	H40	1.091661
C15	C18	1.517687
C16	C17	1.339835
C16	C19	1.485263
C17	C18	1.476226
C17	C20	1.490840
C19	H43	1.091052
C19	H42	1.092486
C19	H41	1.087773
C20	C21	1.502097
C20	H44	1.095314
C20	H45	1.093858
C21	C22	1.325348
C21	H46	1.085645
C22	H48	1.082321
C22	H47	1.081061

Total SCF energy

	Value	Units
Total Energy	-965.40512150	Eh
Nuclear Repulsion	1782.98299423	Eh
Electronic Energy	-2748.38811573	Eh
One Electron Energy	-4851.97450222	Eh
Two Electron Energy	2103.58638649	Eh
Potential Energy	-1926.44553525	Eh
Kinetic Energy	961.04041375	Eh
Virial Ratio	2.00454165
Dispersion correction	-0.022650798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.76043	20.58737	-1.17305
y	-10.10401	9.17915	-0.92487
z	1.14058	-1.28633	-0.14575
μ [Debye]			3.81496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4051215	Eh
Final Single Point Energy	-965.4277723
Nuclear Repulsion	1782.98299423	Eh
Dispersion correction	-0.022650798	Eh

Report data

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