Empenthrin-EZ_CONF56_water

Title:	Empenthrin-EZ_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459283
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_CONF56_water
O	-1.115837	-1.232579	-0.322021
O	-0.395839	-0.139531	1.496602
C	1.724476	0.898807	-0.584392
C	2.354303	-0.112909	0.321474
C	1.062465	-0.458447	-0.375174
C	1.130627	2.147805	0.018052
C	2.326736	1.123654	-1.948356
C	3.593689	-0.842124	-0.052465
C	-0.191669	-0.574703	0.386643
C	4.827975	-0.448137	0.270541
C	5.117224	0.804461	1.038620
C	6.031902	-1.245216	-0.128815
C	-2.450877	-1.317523	0.216331
C	-3.220983	-0.060107	-0.112769
C	-3.050264	-2.504927	-0.384011
C	-3.486445	0.185627	-1.566378
C	-3.593205	0.736726	0.890259
C	-4.312889	2.041957	0.787174
C	-3.580457	-3.469481	-0.863997
C	-3.362290	3.213814	1.025210
H	2.248356	0.114640	1.378793
H	1.137556	-1.131195	-1.222869
H	1.866624	2.953096	-0.022153
H	0.253168	2.479546	-0.541425
H	0.841807	2.028396	1.059823
H	3.168887	1.815812	-1.880488
H	2.689993	0.202875	-2.403409
H	1.591651	1.562505	-2.625493
H	3.474219	-1.755217	-0.628597
H	5.776251	1.460985	0.464898
H	4.222241	1.370959	1.290983
H	5.645604	0.577130	1.968063
H	6.714413	-0.646039	-0.736786
H	6.600296	-1.562712	0.749195
H	5.765716	-2.135940	-0.697492
H	-2.408822	-1.459691	1.299509
H	-3.847750	1.194002	-1.754406
H	-2.583501	0.047766	-2.163418
H	-4.232136	-0.510130	-1.958136
H	-3.326902	0.438287	1.901009
H	-5.105310	2.066734	1.539555
H	-4.802304	2.156219	-0.180326
H	-4.044525	-4.326263	-1.300043
H	-3.898324	4.162928	0.998143
H	-2.871289	3.137034	1.996276
H	-2.583328	3.246712	0.261884

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	1.337569
O1	C13	1.442002
O2	C9	1.209574
C3	C6	1.508506
C3	C7	1.507870
C3	C5	1.524523
C3	C4	1.496945
C4	C8	1.485820
C4	H21	1.086705
C4	C5	1.507833
C5	H22	1.084811
C5	C9	1.471983
C6	H25	1.087641
C6	H23	1.091697
C6	H24	1.092246
C7	H27	1.089432
C7	H26	1.092203
C7	H28	1.091538
C8	C10	1.335298
C8	H29	1.086250
C10	C12	1.498086
C10	C11	1.497535
C11	H32	1.093037
C11	H31	1.088853
C11	H30	1.092931
C12	H34	1.093059
C12	H33	1.092915
C12	H35	1.089788
C13	H36	1.093277
C13	C14	1.510783
C13	C15	1.459316
C14	C16	1.497943
C14	C17	1.334000
C15	C19	1.200773
C16	H37	1.087527
C16	H38	1.091224
C16	H39	1.092523
C17	H40	1.087014
C17	C18	1.494055
C18	H42	1.090247
C18	C20	1.527596
C18	H41	1.092988
C19	H43	1.067507
C20	H45	1.090847
C20	H44	1.090359
C20	H46	1.091114

Solvation input


CPCM Dielectric	-0.02472260Eh
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	-851.99863036	Eh
Nuclear Repulsion	1549.45547571	Eh
Electronic Energy	-2401.45410607	Eh
One Electron Energy	-4232.64073933	Eh
Two Electron Energy	1831.18663327	Eh
Potential Energy	-1699.98256628	Eh
Kinetic Energy	847.98393592	Eh
Virial Ratio	2.00473440
Dispersion correction	-0.021206769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.57616	-11.31648	0.25969
y	16.64429	-16.17062	0.47366
z	-3.24077	2.30016	-0.94061
μ [Debye]			2.75705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99863036	Eh
Final Single Point Energy	-852.01983713
CPCM Dielectric	-0.0247226	Eh
Nuclear Repulsion	1549.45547571	Eh
Dispersion correction	-0.021206769	Eh

Report data

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