Empenthrin-EZ_CONF46_water

Title:	Empenthrin-EZ_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419907
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_CONF46_water
O	-1.084953	-1.199582	-0.376089
O	-0.257068	-0.518055	1.588167
C	1.583924	1.116339	-0.408552
C	2.368378	0.019101	0.247720
C	1.049590	-0.309352	-0.410027
C	0.947181	2.169410	0.464449
C	2.035981	1.648463	-1.745386
C	3.608554	-0.527815	-0.348539
C	-0.124650	-0.673214	0.397055
C	4.833361	-0.457859	0.181730
C	5.155938	0.220549	1.477467
C	6.010148	-1.067845	-0.517996
C	-2.335870	-1.491378	0.244247
C	-3.168264	-0.251810	0.519709
C	-3.043246	-2.389437	-0.664636
C	-4.205885	-0.454328	1.577109
C	-2.971710	0.883315	-0.146775
C	-3.736279	2.162603	0.059331
C	-3.657658	-3.117822	-1.394982
C	-3.213927	3.290288	-0.818556
H	2.336690	0.042601	1.332431
H	1.102427	-0.808158	-1.371817
H	0.007105	2.523389	0.034949
H	0.747948	1.826529	1.477481
H	1.615260	3.029063	0.540370
H	1.206059	2.130074	-2.265370
H	2.820452	2.396032	-1.611695
H	2.427589	0.869721	-2.398503
H	3.498308	-1.031114	-1.304979
H	5.618601	-0.479447	2.177575
H	5.885437	1.018411	1.315986
H	4.290767	0.662227	1.967947
H	6.762062	-0.309806	-0.752627
H	6.504944	-1.805110	0.119483
H	5.727170	-1.561567	-1.447474
H	-2.166855	-2.022600	1.188204
H	-4.877599	0.396335	1.667547
H	-4.815700	-1.336882	1.369635
H	-3.737278	-0.620153	2.550524
H	-2.194895	0.920041	-0.905561
H	-3.683133	2.464486	1.108986
H	-4.798750	2.002877	-0.146632
H	-4.201535	-3.764589	-2.046697
H	-3.768721	4.212715	-0.647551
H	-2.160985	3.494558	-0.615071
H	-3.302560	3.042255	-1.877334

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	1.340521
O1	C13	1.426448
O2	C9	1.208452
C3	C6	1.508818
C3	C7	1.508190
C3	C5	1.522534
C3	C4	1.499997
C4	H21	1.085428
C4	C5	1.509872
C4	C8	1.480770
C5	H22	1.084730
C5	C9	1.470584
C6	H24	1.087886
C6	H25	1.091374
C6	H23	1.092481
C7	H27	1.091846
C7	H28	1.089201
C7	H26	1.091377
C8	C10	1.336500
C8	H29	1.086389
C10	C12	1.498842
C10	C11	1.497741
C11	H31	1.093082
C11	H32	1.088196
C11	H30	1.092796
C12	H35	1.089847
C12	H33	1.093183
C12	H34	1.093052
C13	C14	1.518317
C13	C15	1.460465
C13	H36	1.096274
C14	C17	1.330918
C14	C16	1.495248
C15	C19	1.200605
C16	H39	1.092990
C16	H38	1.092621
C16	H37	1.087661
C17	C18	1.504534
C17	H40	1.086530
C18	H41	1.093496
C18	H42	1.093973
C18	C20	1.521582
C19	H43	1.067165
C20	H45	1.091705
C20	H44	1.089913
C20	H46	1.091049

Solvation input


CPCM Dielectric	-0.02595184Eh
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	-851.99740223	Eh
Nuclear Repulsion	1552.49348909	Eh
Electronic Energy	-2404.49089132	Eh
One Electron Energy	-4238.55984785	Eh
Two Electron Energy	1834.06895652	Eh
Potential Energy	-1699.96941665	Eh
Kinetic Energy	847.97201441	Eh
Virial Ratio	2.00474708
Dispersion correction	-0.020916177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.87691	-9.72209	0.15481
y	16.26964	-15.79336	0.47629
z	-0.79092	0.12043	-0.67049
μ [Debye]			2.12719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99740223	Eh
Final Single Point Energy	-852.01831841
CPCM Dielectric	-0.02595184	Eh
Nuclear Repulsion	1552.49348909	Eh
Dispersion correction	-0.020916177	Eh

Report data

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