Empenthrin-EZ_CONF150_water

Title:	Empenthrin-EZ_CONF150_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459217
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_CONF150_water
O	-0.709324	-0.847454	-0.277363
O	-0.084935	0.631997	1.283476
C	1.990328	1.485569	-0.905337
C	2.661854	0.603208	0.086340
C	1.363382	0.140621	-0.557572
C	1.362271	2.774533	-0.435182
C	2.547803	1.579259	-2.305177
C	3.930529	-0.111318	-0.205684
C	0.145143	0.033812	0.256883
C	4.335750	-1.223356	0.413373
C	3.533517	-1.913170	1.473044
C	5.649935	-1.864524	0.088696
C	-1.992172	-1.013765	0.356748
C	-2.953973	0.054624	-0.110895
C	-2.442813	-2.353812	-0.006402
C	-3.268882	0.052249	-1.575038
C	-3.441321	0.903329	0.796321
C	-4.416782	2.014539	0.585424
C	-2.840106	-3.449430	-0.294156
C	-5.716495	1.767491	1.347107
H	2.536881	0.916022	1.120053
H	1.455563	-0.614452	-1.329579
H	2.077539	3.589837	-0.559214
H	0.478570	3.021899	-1.026325
H	1.074371	2.755306	0.613091
H	1.774924	1.913201	-2.999614
H	3.362294	2.305353	-2.345946
H	2.930120	0.627051	-2.671924
H	4.578862	0.324695	-0.960326
H	3.413715	-2.972756	1.236550
H	4.050322	-1.870648	2.434965
H	2.541266	-1.486567	1.609432
H	6.279821	-1.939763	0.978744
H	5.507436	-2.885583	-0.273948
H	6.202473	-1.310326	-0.669627
H	-1.881289	-0.969047	1.443557
H	-3.852744	0.918673	-1.875541
H	-2.360014	0.046855	-2.178615
H	-3.837065	-0.837827	-1.853744
H	-3.122648	0.774611	1.828201
H	-4.634142	2.166265	-0.471830
H	-3.967406	2.944149	0.946600
H	-3.193619	-4.424032	-0.547176
H	-6.403690	2.605201	1.226198
H	-6.218871	0.868820	0.987869
H	-5.533113	1.641293	2.415086

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	1.440644
O1	C9	1.338717
O2	C9	1.210229
C3	C5	1.524102
C3	C6	1.508950
C3	C4	1.487592
C3	C7	1.509672
C4	C5	1.521394
C4	H21	1.087214
C4	C8	1.485046
C5	H22	1.083802
C5	C9	1.469303
C6	H25	1.087259
C6	H23	1.091656
C6	H24	1.091589
C7	H28	1.089665
C7	H26	1.091376
C7	H27	1.091911
C8	C10	1.335689
C8	H29	1.086245
C10	C11	1.497439
C10	C12	1.497863
C11	H31	1.092789
C11	H32	1.088648
C11	H30	1.092247
C12	H34	1.092876
C12	H35	1.089719
C12	H33	1.092979
C13	H36	1.093366
C13	C14	1.511690
C13	C15	1.459685
C14	C16	1.497627
C14	C17	1.334485
C15	C19	1.200426
C16	H39	1.092128
C16	H38	1.091043
C16	H37	1.087146
C17	C18	1.493583
C17	H40	1.087611
C18	H42	1.093875
C18	H41	1.089978
C18	C20	1.526580
C19	H43	1.067164
C20	H46	1.090933
C20	H44	1.090236
C20	H45	1.090433

Solvation input


CPCM Dielectric	-0.02426422Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-851.99849777	Eh
Nuclear Repulsion	1544.59964878	Eh
Electronic Energy	-2396.59814655	Eh
One Electron Energy	-4222.98521563	Eh
Two Electron Energy	1826.38706908	Eh
Potential Energy	-1699.98361856	Eh
Kinetic Energy	847.98512079	Eh
Virial Ratio	2.00473284
Dispersion correction	-0.020257168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.40596	-3.32995	0.07601
y	7.73917	-7.87860	-0.13943
z	-2.83795	2.01726	-0.82070
μ [Debye]			2.12474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99849777	Eh
Final Single Point Energy	-852.01875493
CPCM Dielectric	-0.02426422	Eh
Nuclear Repulsion	1544.59964878	Eh
Dispersion correction	-0.020257168	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License