Empenthrin-EZ_CONF319_water

Title:	Empenthrin-EZ_CONF319_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459252
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_CONF319_water
O	-0.809847	-0.113555	0.071930
O	0.231969	-0.562915	2.006834
C	2.240629	1.601759	0.845598
C	2.808390	0.227490	0.768804
C	1.421117	0.482645	0.213451
C	1.851051	2.164980	2.189239
C	2.734027	2.651633	-0.120159
C	3.921683	-0.125170	-0.149849
C	0.256039	-0.113821	0.883862
C	4.028703	-1.279926	-0.812270
C	3.011631	-2.376115	-0.729251
C	5.193491	-1.560544	-1.711244
C	-2.041743	-0.707972	0.530363
C	-3.157977	0.261205	0.215806
C	-2.150730	-2.026451	-0.083286
C	-3.139342	1.470726	1.100194
C	-4.049158	0.010576	-0.743314
C	-5.203739	0.865098	-1.156783
C	-2.208400	-3.128519	-0.556927
C	-5.033552	1.391852	-2.579609
H	2.803056	-0.310174	1.714272
H	1.336119	0.539952	-0.865688
H	1.595777	1.398665	2.918007
H	2.684788	2.737651	2.599765
H	1.001151	2.844146	2.098528
H	1.982479	3.431164	-0.256029
H	3.637855	3.129216	0.263313
H	2.965907	2.240254	-1.102449
H	4.712656	0.611566	-0.262087
H	2.234236	-2.192118	0.010065
H	2.525505	-2.525778	-1.697221
H	3.492422	-3.324877	-0.478723
H	5.894666	-0.727186	-1.748322
H	5.738320	-2.448822	-1.382234
H	4.857348	-1.766168	-2.730843
H	-1.999526	-0.839996	1.615801
H	-3.879218	2.214217	0.812353
H	-3.333087	1.189897	2.139032
H	-2.162750	1.960460	1.084425
H	-3.944925	-0.909471	-1.312595
H	-5.354035	1.699381	-0.471659
H	-6.114139	0.260678	-1.111263
H	-2.266238	-4.107314	-0.979284
H	-5.911244	1.958356	-2.892115
H	-4.167031	2.049677	-2.654839
H	-4.895142	0.577053	-3.291752

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	1.339905
O1	C13	1.442588
O2	C9	1.209682
C3	C4	1.488914
C3	C6	1.508098
C3	C7	1.509425
C3	C5	1.524344
C4	C5	1.515931
C4	H21	1.087668
C4	C8	1.485838
C5	H22	1.083997
C5	C9	1.470588
C6	H23	1.087891
C6	H24	1.091605
C6	H25	1.091707
C7	H27	1.091806
C7	H28	1.089906
C7	H26	1.091308
C8	C10	1.335558
C8	H29	1.086745
C10	C11	1.497651
C10	C12	1.497876
C11	H32	1.092737
C11	H30	1.088479
C11	H31	1.093473
C12	H33	1.089728
C12	H34	1.092760
C12	H35	1.093094
C13	C14	1.511366
C13	C15	1.458366
C13	H36	1.094252
C14	C16	1.498476
C14	C17	1.333015
C15	C19	1.200923
C16	H39	1.092621
C16	H37	1.087680
C16	H38	1.093429
C17	H40	1.086937
C17	C18	1.494731
C18	H41	1.089960
C18	C20	1.526718
C18	H42	1.093720
C19	H43	1.067600
C20	H45	1.090528
C20	H46	1.090964
C20	H44	1.090381

Solvation input


CPCM Dielectric	-0.02410272Eh
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	-851.99759456	Eh
Nuclear Repulsion	1542.56040223	Eh
Electronic Energy	-2394.55799679	Eh
One Electron Energy	-4218.71562257	Eh
Two Electron Energy	1824.15762578	Eh
Potential Energy	-1699.96926160	Eh
Kinetic Energy	847.97166704	Eh
Virial Ratio	2.00474771
Dispersion correction	-0.020277831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.21336	-3.37849	-0.16513
y	9.37891	-8.77423	0.60468
z	-7.67517	6.68391	-0.99126
μ [Debye]			2.98108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99759456	Eh
Final Single Point Energy	-852.01787239
CPCM Dielectric	-0.02410272	Eh
Nuclear Repulsion	1542.56040223	Eh
Dispersion correction	-0.020277831	Eh

Report data

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