Empenthrin-EZ_CONF342_water

Title:	Empenthrin-EZ_CONF342_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459256
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_CONF342_water
O	-0.762687	0.209265	0.174617
O	0.275305	-0.566464	2.000434
C	2.456590	1.538679	0.966075
C	2.893063	0.128908	0.765367
C	1.520769	0.548999	0.282730
C	2.164451	2.023596	2.363455
C	3.009066	2.614527	0.063045
C	3.940372	-0.248959	-0.218479
C	0.319818	0.006711	0.935589
C	3.902245	-1.334752	-0.995022
C	2.769694	-2.314802	-0.989337
C	5.008728	-1.650743	-1.953850
C	-2.021447	-0.343947	0.607358
C	-3.100113	0.507648	-0.024230
C	-2.047802	-1.760740	0.259030
C	-3.211798	1.863315	0.604910
C	-3.840406	0.052460	-1.035305
C	-4.941276	0.759751	-1.755978
C	-2.044118	-2.927456	-0.024393
C	-6.260230	-0.000248	-1.648089
H	2.869009	-0.476631	1.668775
H	1.411804	0.700740	-0.785196
H	1.404498	2.807137	2.355136
H	1.826225	1.232715	3.029995
H	3.069963	2.450093	2.798876
H	2.319845	3.458992	0.009002
H	3.959568	2.989473	0.447698
H	3.177641	2.260366	-0.953938
H	4.806047	0.404927	-0.282126
H	3.147627	-3.335214	-0.891580
H	2.053806	-2.147475	-0.186863
H	2.225080	-2.278959	-1.936771
H	4.627446	-1.736177	-2.974661
H	5.789614	-0.890706	-1.946805
H	5.469182	-2.612997	-1.716636
H	-2.103201	-0.253347	1.695450
H	-3.997522	2.470097	0.161739
H	-3.424363	1.773144	1.672877
H	-2.278516	2.423160	0.517529
H	-3.657187	-0.959404	-1.387716
H	-4.666510	0.839249	-2.812169
H	-5.072918	1.780229	-1.396314
H	-2.040544	-3.963688	-0.280558
H	-7.046402	0.501827	-2.212484
H	-6.167220	-1.013905	-2.040998
H	-6.589587	-0.075017	-0.611162

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	1.441452
O1	C9	1.338627
O2	C9	1.210126
C3	C4	1.489378
C3	C6	1.507700
C3	C7	1.509351
C3	C5	1.523873
C4	C5	1.514135
C4	H21	1.087843
C4	C8	1.485797
C5	H22	1.084142
C5	C9	1.470573
C6	H24	1.088194
C6	H25	1.091532
C6	H23	1.091574
C7	H27	1.091786
C7	H28	1.090001
C7	H26	1.091360
C8	C10	1.335447
C8	H29	1.086743
C10	C11	1.497732
C10	C12	1.497834
C11	H31	1.088328
C11	H30	1.092534
C11	H32	1.093399
C12	H34	1.089720
C12	H35	1.092804
C12	H33	1.093037
C13	H36	1.094914
C13	C15	1.459222
C13	C14	1.512494
C14	C17	1.333230
C14	C16	1.498707
C15	C19	1.200653
C16	H37	1.087174
C16	H39	1.091823
C16	H38	1.092643
C17	C18	1.493836
C17	H40	1.087029
C18	H41	1.094238
C18	H42	1.089983
C18	C20	1.526066
C19	H43	1.067432
C20	H45	1.091114
C20	H46	1.090543
C20	H44	1.090269

Solvation input


CPCM Dielectric	-0.02534707Eh
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	-851.99785279	Eh
Nuclear Repulsion	1540.16207073	Eh
Electronic Energy	-2392.15992352	Eh
One Electron Energy	-4214.03261807	Eh
Two Electron Energy	1821.87269455	Eh
Potential Energy	-1699.97707707	Eh
Kinetic Energy	847.97922428	Eh
Virial Ratio	2.00473906
Dispersion correction	-0.020187538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.07814	-1.24433	-0.16619
y	6.46402	-5.76248	0.70154
z	-7.98152	6.85606	-1.12546
μ [Debye]			3.39732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99785279	Eh
Final Single Point Energy	-852.01804033
CPCM Dielectric	-0.02534707	Eh
Nuclear Repulsion	1540.16207073	Eh
Dispersion correction	-0.020187538	Eh

Report data

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