Allethrin_RS_CONF57_gas

Title:	Allethrin_RS_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453675
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_CONF57_gas
O	0.299306	1.235127	0.354349
O	0.925437	1.911295	2.394749
O	-3.918624	1.075289	-1.505436
C	3.190005	1.405147	-0.518756
C	3.017732	0.036581	0.054777
C	2.602836	1.267964	0.870646
C	2.379485	1.874289	-1.703133
C	4.601657	1.949161	-0.545290
C	2.042093	-0.948047	-0.460901
C	1.207679	1.515726	1.294259
C	1.862282	-2.179588	0.022638
C	-1.089396	1.366687	0.658904
C	2.584464	-2.733852	1.213446
C	0.875976	-3.117236	-0.606934
C	-1.847109	1.911469	-0.545193
C	-1.695852	0.008258	0.918514
C	-2.767185	-0.215817	0.145756
C	-2.990415	0.933490	-0.752175
C	-1.110604	-0.886613	1.948712
C	-3.650636	-1.418639	0.077732
C	-3.147495	-2.373434	-0.967260
C	-3.715173	-2.561672	-2.149874
H	3.932378	-0.408268	0.433793
H	3.280585	1.522659	1.676942
H	2.279185	2.960777	-1.686620
H	2.899333	1.607009	-2.624910
H	1.380478	1.455150	-1.754944
H	4.601007	3.040319	-0.529899
H	5.188475	1.607615	0.308376
H	5.119253	1.627483	-1.450772
H	1.446043	-0.654844	-1.317056
H	-1.208796	2.004402	1.538202
H	1.869967	-3.047088	1.980114
H	3.266110	-2.024822	1.678877
H	3.156466	-3.625594	0.943608
H	0.339941	-2.654249	-1.435007
H	0.136578	-3.456987	0.124523
H	1.371166	-4.015698	-0.984536
H	-1.217921	1.916816	-1.437930
H	-2.218426	2.926843	-0.406467
H	-0.959724	-0.354440	2.889329
H	-1.736158	-1.757093	2.139122
H	-0.129018	-1.241384	1.625110
H	-4.666137	-1.102530	-0.168503
H	-3.693939	-1.916344	1.049868
H	-2.234048	-2.907228	-0.721303
H	-3.297870	-3.249028	-2.873279
H	-4.613149	-2.031027	-2.440355

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	1.427780
O1	C10	1.336902
O2	C10	1.203002
O3	C18	1.203778
C4	C8	1.513082
C4	C7	1.509896
C4	C5	1.493851
C4	C6	1.514604
C5	H23	1.085413
C5	C9	1.478948
C5	C6	1.534303
C6	H24	1.083663
C6	C10	1.478951
C7	H26	1.091491
C7	H25	1.091233
C7	H27	1.084609
C8	H28	1.091267
C8	H29	1.090759
C8	H30	1.091458
C9	C11	1.335229
C9	H31	1.083626
C11	C14	1.499448
C11	C13	1.498926
C12	H32	1.092750
C12	C16	1.510138
C12	C15	1.523406
C13	H33	1.093802
C13	H34	1.088113
C13	H35	1.093253
C14	H38	1.093174
C14	H36	1.089677
C14	H37	1.094152
C15	H40	1.090003
C15	H39	1.092193
C15	C18	1.518695
C16	C19	1.484795
C16	C17	1.339820
C17	C18	1.475472
C17	C20	1.493952
C19	H41	1.091207
C19	H42	1.088719
C19	H43	1.092745
C20	H44	1.091695
C20	H45	1.092993
C20	C21	1.502263
C21	H46	1.086193
C21	C22	1.325243
C22	H48	1.082739
C22	H47	1.081626

Total SCF energy

	Value	Units
Total Energy	-965.39934971	Eh
Nuclear Repulsion	1898.91874929	Eh
Electronic Energy	-2864.31809900	Eh
One Electron Energy	-5083.63354854	Eh
Two Electron Energy	2219.31544953	Eh
Potential Energy	-1926.44194426	Eh
Kinetic Energy	961.04259455	Eh
Virial Ratio	2.00453336
Dispersion correction	-0.027007652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.40581	-12.13658	1.26922
y	-13.15554	12.42444	-0.73109
z	-3.52636	3.65625	0.12989
μ [Debye]			3.73765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39934971	Eh
Final Single Point Energy	-965.42635737
Nuclear Repulsion	1898.91874929	Eh
Dispersion correction	-0.027007652	Eh

Report data

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