Empenthrin-EZ_CONF97_water

Title:	Empenthrin-EZ_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419880
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF97_water
O	-0.994918	-1.047065	-0.358186
O	-0.300498	0.277525	1.308330
C	1.933239	1.053419	-0.736826
C	2.483477	0.020065	0.196188
C	1.168729	-0.242893	-0.509069
C	1.431086	2.357373	-0.168604
C	2.562721	1.208000	-2.099938
C	3.652286	-0.818164	-0.160833
C	-0.086192	-0.282747	0.258004
C	4.867968	-0.741595	0.388033
C	5.249892	0.235089	1.456981
C	5.971080	-1.651407	-0.061250
C	-2.311542	-1.133027	0.223475
C	-3.156493	0.036404	-0.213167
C	-2.865238	-2.402105	-0.239026
C	-3.470194	0.138712	-1.676682
C	-3.590128	0.902084	0.702977
C	-4.445627	2.101958	0.423741
C	-3.352120	-3.436359	-0.606052
C	-5.135428	2.634392	1.671838
H	2.385928	0.273248	1.247658
H	1.209976	-0.942604	-1.336793
H	2.220207	3.108108	-0.239511
H	0.574478	2.730907	-0.732897
H	1.144537	2.290428	0.878094
H	3.459088	1.827616	-2.031600
H	2.850955	0.255571	-2.542721
H	1.872815	1.699381	-2.788037
H	3.495233	-1.552061	-0.946236
H	6.063700	0.877152	1.109930
H	4.432158	0.881778	1.770001
H	5.627094	-0.284159	2.341519
H	5.639334	-2.351560	-0.827771
H	6.809620	-1.078898	-0.466344
H	6.369175	-2.230481	0.775862
H	-2.238624	-1.158151	1.314022
H	-3.593482	1.174356	-1.990188
H	-2.682531	-0.295466	-2.292917
H	-4.394629	-0.388732	-1.924004
H	-3.306342	0.740090	1.739880
H	-5.194345	1.861240	-0.334807
H	-3.827557	2.894166	-0.012575
H	-3.775362	-4.364982	-0.919373
H	-4.409311	2.931909	2.429798
H	-5.744882	3.507268	1.438386
H	-5.789298	1.883001	2.116553

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	1.441949
O1	C9	1.337780
O2	C9	1.209552
C3	C7	1.509376
C3	C6	1.508420
C3	C5	1.522095
C3	C4	1.497030
C4	C8	1.481960
C4	C5	1.514958
C4	H21	1.085913
C5	H22	1.084631
C5	C9	1.471331
C6	H25	1.087276
C6	H23	1.091487
C6	H24	1.091665
C7	H26	1.091819
C7	H27	1.089154
C7	H28	1.091286
C8	C10	1.336039
C8	H29	1.086337
C10	C11	1.497474
C10	C12	1.498823
C11	H31	1.088521
C11	H30	1.093148
C11	H32	1.092844
C12	H35	1.092961
C12	H34	1.093168
C12	H33	1.089873
C13	H36	1.093271
C13	C14	1.507371
C13	C15	1.459810
C14	C16	1.500250
C14	C17	1.332952
C15	C19	1.200601
C16	H38	1.090261
C16	H39	1.092678
C16	H37	1.089057
C17	H40	1.087173
C17	C18	1.499850
C18	H42	1.095434
C18	H41	1.092666
C18	C20	1.522188
C19	H43	1.067541
C20	H44	1.090993
C20	H45	1.089884
C20	H46	1.090828

Solvation input


CPCM Dielectric	-0.02488892Eh
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	-851.99809023	Eh
Nuclear Repulsion	1527.27583567	Eh
Electronic Energy	-2379.27392590	Eh
One Electron Energy	-4188.31418137	Eh
Two Electron Energy	1809.04025547	Eh
Potential Energy	-1699.97658092	Eh
Kinetic Energy	847.97849069	Eh
Virial Ratio	2.00474021
Dispersion correction	-0.019744604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.65940	-8.40043	0.25897
y	13.23043	-13.01578	0.21464
z	-1.99636	1.09679	-0.89958
μ [Debye]			2.44116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99809023	Eh
Final Single Point Energy	-852.01783483
CPCM Dielectric	-0.02488892	Eh
Nuclear Repulsion	1527.27583567	Eh
Dispersion correction	-0.019744604	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License