Empenthrin-EZ_CONF145_gas

Title:	Empenthrin-EZ_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459090
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF145_gas
O	-0.689263	-0.834286	-0.197812
O	-0.055171	0.615091	1.391389
C	1.975141	1.502323	-0.831358
C	2.670420	0.652919	0.176964
C	1.389696	0.149434	-0.456552
C	1.310452	2.779693	-0.379107
C	2.543650	1.590470	-2.227805
C	3.963190	-0.019187	-0.115599
C	0.165628	0.034227	0.361484
C	4.326684	-1.220839	0.334725
C	3.453945	-2.074045	1.202532
C	5.662328	-1.811181	-0.002657
C	-1.967506	-0.995951	0.430917
C	-2.940929	0.032189	-0.099115
C	-2.398385	-2.362353	0.152704
C	-3.232882	-0.046800	-1.565567
C	-3.438986	0.926469	0.754075
C	-4.416699	2.022015	0.477091
C	-2.787961	-3.477015	-0.056270
C	-5.736196	1.801966	1.214543
H	2.540426	0.984105	1.204799
H	1.498773	-0.621144	-1.211101
H	0.947526	2.729118	0.644082
H	2.025100	3.602825	-0.438770
H	0.465472	3.030946	-1.022944
H	2.989133	0.652331	-2.558194
H	1.762917	1.856499	-2.942201
H	3.315247	2.361564	-2.281511
H	4.670563	0.535455	-0.725998
H	3.964972	-2.316999	2.137529
H	2.508684	-1.599870	1.455902
H	3.232757	-3.026836	0.714820
H	6.243175	-2.013327	0.900626
H	5.547697	-2.767805	-0.518615
H	6.252316	-1.154415	-0.640824
H	-1.865094	-0.876110	1.513275
H	-3.660759	-1.016571	-1.826348
H	-3.929969	0.720544	-1.892789
H	-2.320037	0.063654	-2.153315
H	-3.117767	0.862179	1.790550
H	-4.608145	2.129121	-0.590968
H	-3.978385	2.969619	0.803929
H	-3.125191	-4.467984	-0.242371
H	-5.580816	1.718972	2.290977
H	-6.424629	2.629624	1.043425
H	-6.221566	0.885217	0.880247

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	C13	1.433646
O1	C9	1.340882
O2	C9	1.202855
C3	C5	1.521031
C3	C7	1.510310
C3	C6	1.509310
C3	C4	1.490508
C4	C5	1.514957
C4	H21	1.087671
C4	C8	1.486127
C5	H22	1.083989
C5	C9	1.476753
C6	H23	1.086825
C6	H24	1.091709
C6	H25	1.091625
C7	H28	1.092169
C7	H26	1.089824
C7	H27	1.091182
C8	C10	1.333749
C8	H29	1.086550
C10	C11	1.497572
C10	C12	1.498758
C11	H30	1.092884
C11	H31	1.087454
C11	H32	1.092977
C12	H34	1.092924
C12	H35	1.089351
C12	H33	1.092779
C13	C14	1.511806
C13	H36	1.093777
C13	C15	1.459491
C14	C16	1.497317
C14	C17	1.332565
C15	C19	1.199129
C16	H37	1.091577
C16	H39	1.091299
C16	H38	1.087116
C17	C18	1.494277
C17	H40	1.087012
C18	H42	1.094027
C18	H41	1.090355
C18	C20	1.527524
C19	H43	1.063192
C20	H44	1.090753
C20	H45	1.090064
C20	H46	1.089847

Total SCF energy

	Value	Units
Total Energy	-851.99517469	Eh
Nuclear Repulsion	1547.97475947	Eh
Electronic Energy	-2399.96993415	Eh
One Electron Energy	-4228.90710372	Eh
Two Electron Energy	1828.93716956	Eh
Potential Energy	-1700.01223701	Eh
Kinetic Energy	848.01706232	Eh
Virial Ratio	2.00469108
Dispersion correction	-0.020421387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.12778	-3.11211	0.01568
y	7.53813	-7.60529	-0.06716
z	-4.11981	3.57230	-0.54751
μ [Debye]			1.40267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99517469	Eh
Final Single Point Energy	-852.01559608
Nuclear Repulsion	1547.97475947	Eh
Dispersion correction	-0.020421387	Eh

Report data

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