Empenthrin-EZ_CONF394_water

Title:	Empenthrin-EZ_CONF394_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419916
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_CONF394_water
O	-0.680732	-0.401152	0.453324
O	-0.755300	1.552330	1.534912
C	2.182287	-0.532278	1.639457
C	2.216510	-0.247805	0.167135
C	1.358415	0.613025	1.071404
C	1.524765	-1.805308	2.112612
C	3.357189	-0.125545	2.496748
C	3.390157	0.376890	-0.482775
C	-0.114762	0.646807	1.048003
C	4.135724	-0.157705	-1.454757
C	3.912710	-1.514284	-2.049235
C	5.301076	0.591401	-2.027382
C	-2.119079	-0.467886	0.420116
C	-2.671885	0.361109	-0.715795
C	-2.442787	-1.882991	0.260685
C	-2.110059	0.065096	-2.073263
C	-3.595339	1.282178	-0.435586
C	-4.297893	2.190662	-1.390568
C	-2.741751	-3.038404	0.129620
C	-5.810465	1.990447	-1.353535
H	1.674264	-0.969376	-0.434682
H	1.763064	1.593989	1.297490
H	2.284148	-2.581405	2.224945
H	1.052640	-1.667022	3.087224
H	0.774866	-2.189303	1.424646
H	3.053910	-0.032174	3.541048
H	4.142849	-0.882133	2.447574
H	3.791785	0.825833	2.193440
H	3.664780	1.363722	-0.120919
H	3.778629	-1.446444	-3.131650
H	4.790038	-2.146181	-1.888704
H	3.051774	-2.037277	-1.637327
H	5.178254	0.743845	-3.102776
H	5.433446	1.567763	-1.561565
H	6.229163	0.028122	-1.900416
H	-2.531136	-0.123087	1.372753
H	-2.741908	0.446595	-2.873049
H	-1.120525	0.510684	-2.201507
H	-1.998186	-1.009504	-2.232233
H	-3.897400	1.394939	0.603380
H	-3.931862	2.061999	-2.409510
H	-4.072266	3.224766	-1.112731
H	-3.012713	-4.064722	0.015815
H	-6.082827	0.981652	-1.665649
H	-6.207323	2.146223	-0.349226
H	-6.312270	2.692628	-2.019682

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	1.440277
O1	C9	1.331234
O2	C9	1.211339
C3	C7	1.510223
C3	C4	1.499943
C3	C6	1.508912
C3	C5	1.520910
C4	H21	1.084841
C4	C5	1.514945
C4	C8	1.479890
C5	H22	1.084964
C5	C9	1.473750
C6	H24	1.091739
C6	H23	1.091608
C6	H25	1.087703
C7	H26	1.091448
C7	H28	1.089031
C7	H27	1.091836
C8	H29	1.086368
C8	C10	1.336567
C10	C11	1.497814
C10	C12	1.499035
C11	H31	1.093055
C11	H30	1.092796
C11	H32	1.088302
C12	H34	1.089858
C12	H35	1.093046
C12	H33	1.093068
C13	H36	1.093707
C13	C15	1.460386
C13	C14	1.511000
C14	C16	1.498663
C14	C17	1.334036
C15	C19	1.200640
C16	H38	1.092782
C16	H39	1.092040
C16	H37	1.088316
C17	H40	1.087845
C17	C18	1.493625
C18	H42	1.094291
C18	C20	1.526215
C18	H41	1.090310
C19	H43	1.067568
C20	H46	1.090238
C20	H44	1.090534
C20	H45	1.091054

Solvation input


CPCM Dielectric	-0.02684486Eh
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	-851.99757039	Eh
Nuclear Repulsion	1544.62349948	Eh
Electronic Energy	-2396.62106987	Eh
One Electron Energy	-4222.76448144	Eh
Two Electron Energy	1826.14341157	Eh
Potential Energy	-1699.96784021	Eh
Kinetic Energy	847.97026982	Eh
Virial Ratio	2.00474934
Dispersion correction	-0.020378780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.87547	-7.31576	0.55971
y	0.51492	-1.44421	-0.92929
z	-8.83493	8.04972	-0.78521
μ [Debye]			3.40394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99757039	Eh
Final Single Point Energy	-852.01794917
CPCM Dielectric	-0.02684486	Eh
Nuclear Repulsion	1544.62349948	Eh
Dispersion correction	-0.020378780	Eh

Report data

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