Empenthrin-EZ_CONF261_water

Title:	Empenthrin-EZ_CONF261_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459241
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_CONF261_water
O	-0.711793	-0.130547	-0.125437
O	0.246141	-0.075724	1.903618
C	2.322471	1.712301	0.308470
C	2.884709	0.366407	0.604884
C	1.519970	0.465200	-0.048325
C	1.888210	2.596146	1.450899
C	2.852684	2.486205	-0.874045
C	4.031408	-0.202861	-0.150351
C	0.320825	0.068127	0.704680
C	4.186697	-1.497130	-0.440794
C	3.191666	-2.550931	-0.064590
C	5.387991	-1.991705	-1.186141
C	-1.972996	-0.588486	0.401827
C	-3.026413	0.426347	0.023406
C	-2.182611	-1.941850	-0.099093
C	-2.764205	1.788402	0.596525
C	-4.073693	0.096059	-0.731598
C	-5.207324	0.975797	-1.146241
C	-2.328569	-3.066635	-0.492396
C	-6.540156	0.460532	-0.610439
H	2.841068	0.086172	1.654847
H	1.476425	0.244829	-1.108761
H	1.611764	2.038442	2.343305
H	2.707743	3.262781	1.727011
H	1.040027	3.221197	1.164305
H	3.742994	3.052660	-0.593401
H	3.118185	1.841373	-1.711731
H	2.107002	3.199437	-1.229572
H	4.805776	0.493635	-0.459779
H	3.677431	-3.358847	0.487433
H	2.373364	-2.174904	0.546607
H	2.760121	-3.007671	-0.958990
H	5.946451	-2.718061	-0.590437
H	5.093678	-2.508006	-2.103446
H	6.066778	-1.183226	-1.456679
H	-1.915030	-0.633452	1.493520
H	-3.662072	2.401801	0.630556
H	-2.378558	1.716775	1.615455
H	-2.019401	2.334492	0.013416
H	-4.151057	-0.928633	-1.084913
H	-5.249076	0.991562	-2.239416
H	-5.055095	2.008349	-0.831601
H	-2.460490	-4.065321	-0.845351
H	-6.560213	0.478356	0.479718
H	-7.368206	1.072019	-0.970069
H	-6.724746	-0.566599	-0.928804

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	1.339726
O1	C13	1.441648
O2	C9	1.209844
C3	C4	1.488423
C3	C5	1.525310
C3	C6	1.508280
C3	C7	1.509435
C4	C5	1.516230
C4	H21	1.087593
C4	C8	1.486393
C5	H22	1.083967
C5	C9	1.470589
C6	H23	1.088046
C6	H24	1.091913
C6	H25	1.091897
C7	H27	1.089962
C7	H28	1.091394
C7	H26	1.091918
C8	C10	1.335516
C8	H29	1.086507
C10	C11	1.497369
C10	C12	1.497750
C11	H30	1.092440
C11	H31	1.088382
C11	H32	1.093066
C12	H35	1.089762
C12	H33	1.092856
C12	H34	1.092994
C13	C14	1.510886
C13	H36	1.094155
C13	C15	1.458236
C14	C16	1.500804
C14	C17	1.332635
C15	C19	1.200472
C16	H39	1.092229
C16	H38	1.091821
C16	H37	1.087925
C17	H40	1.086651
C17	C18	1.493649
C18	H41	1.094086
C18	H42	1.090108
C18	C20	1.526114
C19	H43	1.067405
C20	H45	1.090375
C20	H44	1.090487
C20	H46	1.091067

Solvation input


CPCM Dielectric	-0.02338712Eh
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	-851.99731724	Eh
Nuclear Repulsion	1537.83957287	Eh
Electronic Energy	-2389.83689010	Eh
One Electron Energy	-4209.24251571	Eh
Two Electron Energy	1819.40562561	Eh
Potential Energy	-1699.97223307	Eh
Kinetic Energy	847.97491583	Eh
Virial Ratio	2.00474354
Dispersion correction	-0.020403325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.67998	-1.75008	-0.07009
y	6.90927	-6.56703	0.34225
z	-4.83706	3.78246	-1.05460
μ [Debye]			2.82384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99731724	Eh
Final Single Point Energy	-852.01772056
CPCM Dielectric	-0.02338712	Eh
Nuclear Repulsion	1537.83957287	Eh
Dispersion correction	-0.020403325	Eh

Report data

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