Empenthrin-EZ_CONF405_water

Title:	Empenthrin-EZ_CONF405_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419914
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_CONF405_water
O	-0.769078	-0.703244	0.489522
O	-0.843566	0.939020	2.002106
C	2.119540	-1.133816	1.386922
C	2.106138	-0.298556	0.142996
C	1.268635	0.123884	1.338190
C	1.500304	-2.510391	1.344146
C	3.317422	-1.065112	2.303776
C	3.249202	0.551185	-0.253079
C	-0.203108	0.168609	1.320667
C	3.900618	0.506530	-1.419694
C	3.584079	-0.438615	-2.537559
C	5.047775	1.431748	-1.693951
C	-2.203723	-0.683526	0.354639
C	-2.612542	0.337392	-0.672369
C	-2.586774	-2.034822	-0.043097
C	-2.114674	0.145628	-2.075766
C	-3.390068	1.357827	-0.311750
C	-3.868337	2.424252	-1.249891
C	-2.942765	-3.132776	-0.372900
C	-4.952681	3.305097	-0.648149
H	1.542400	-0.734801	-0.674211
H	1.673340	0.950306	1.912389
H	2.287128	-3.249298	1.181281
H	1.014804	-2.756395	2.290445
H	0.773566	-2.636040	0.545447
H	3.054240	-1.419585	3.301902
H	4.119853	-1.702631	1.927406
H	3.715660	-0.056565	2.407720
H	3.585006	1.273238	0.485646
H	2.737359	-1.091691	-2.336710
H	3.373045	0.110367	-3.458568
H	4.446703	-1.074606	-2.751855
H	4.851366	2.046281	-2.576460
H	5.249121	2.099464	-0.856587
H	5.961729	0.871418	-1.907239
H	-2.669348	-0.458924	1.317895
H	-1.626875	1.046632	-2.450878
H	-1.396029	-0.669218	-2.154945
H	-2.934720	-0.080116	-2.761125
H	-3.704221	1.435582	0.725923
H	-4.233901	1.966372	-2.174028
H	-3.019128	3.046438	-1.552994
H	-3.255467	-4.110897	-0.663878
H	-5.280371	4.063987	-1.358541
H	-5.828079	2.719605	-0.363655
H	-4.594374	3.820168	0.244280

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	C9	1.330884
O1	C13	1.441107
O2	C9	1.211643
C3	C6	1.510047
C3	C7	1.510054
C3	C4	1.498396
C3	C5	1.519284
C4	H21	1.084407
C4	C8	1.478354
C4	C5	1.519327
C5	H22	1.084649
C5	C9	1.472527
C6	H24	1.091655
C6	H23	1.091605
C6	H25	1.087132
C7	H28	1.089296
C7	H26	1.091408
C7	H27	1.091779
C8	H29	1.086204
C8	C10	1.336910
C10	C12	1.499071
C10	C11	1.497704
C11	H30	1.088018
C11	H32	1.092944
C11	H31	1.092783
C12	H34	1.089754
C12	H33	1.093183
C12	H35	1.093057
C13	C14	1.504710
C13	C15	1.459768
C13	H36	1.093213
C14	C17	1.332622
C14	C16	1.501389
C15	C19	1.200418
C16	H39	1.092315
C16	H38	1.089355
C16	H37	1.091084
C17	H40	1.086970
C17	C18	1.498703
C18	C20	1.521113
C18	H42	1.095510
C18	H41	1.094221
C19	H43	1.067320
C20	H46	1.090922
C20	H45	1.090898
C20	H44	1.089932

Solvation input


CPCM Dielectric	-0.02626214Eh
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	-851.99593353	Eh
Nuclear Repulsion	1550.47139807	Eh
Electronic Energy	-2402.46733160	Eh
One Electron Energy	-4234.42448985	Eh
Two Electron Energy	1831.95715824	Eh
Potential Energy	-1699.98178923	Eh
Kinetic Energy	847.98585570	Eh
Virial Ratio	2.00472894
Dispersion correction	-0.020390849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.32056	-8.70789	0.61267
y	5.26787	-5.90658	-0.63872
z	-10.13937	8.91315	-1.22622
μ [Debye]			3.84387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99593353	Eh
Final Single Point Energy	-852.01632438
CPCM Dielectric	-0.02626214	Eh
Nuclear Repulsion	1550.47139807	Eh
Dispersion correction	-0.020390849	Eh

Report data

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