Empenthrin-EZ_CONF49_water

Title:	Empenthrin-EZ_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413087
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_CONF49_water
O	-0.859147	-1.065321	-0.376149
O	-0.156801	-0.004574	1.464824
C	1.585639	1.475519	-0.755401
C	2.420950	0.606158	0.119960
C	1.176827	0.025177	-0.525883
C	0.795372	2.599473	-0.131500
C	2.056787	1.793990	-2.153217
C	3.763665	0.112430	-0.274627
C	0.020735	-0.323224	0.311578
C	4.411537	-0.886079	0.332139
C	3.841490	-1.666325	1.476241
C	5.783362	-1.301632	-0.100347
C	-2.064304	-1.432838	0.291706
C	-3.065100	-0.296138	0.417015
C	-2.639910	-2.534228	-0.476433
C	-4.097280	-0.554881	1.469239
C	-2.982754	0.792057	-0.346376
C	-3.876686	1.992049	-0.290863
C	-3.153447	-3.431424	-1.087048
C	-3.225796	3.140649	0.475931
H	2.298379	0.798587	1.182270
H	1.326786	-0.625353	-1.379910
H	0.503322	2.403407	0.898234
H	1.397773	3.510077	-0.129649
H	-0.108968	2.807010	-0.706758
H	1.211649	2.078562	-2.782141
H	2.755731	2.632771	-2.140470
H	2.554240	0.952208	-2.634098
H	4.254052	0.616026	-1.102436
H	2.809696	-1.403845	1.707622
H	3.873382	-2.737717	1.260897
H	4.437865	-1.518358	2.380943
H	6.496322	-1.220754	0.724239
H	5.794005	-2.348762	-0.413697
H	6.155253	-0.697541	-0.927703
H	-1.829849	-1.805228	1.295966
H	-3.636664	-0.562622	2.460597
H	-4.888551	0.190899	1.476188
H	-4.567261	-1.532390	1.335118
H	-2.170671	0.869373	-1.064034
H	-4.841310	1.754574	0.158931
H	-4.085444	2.319895	-1.312284
H	-3.608745	-4.229410	-1.630188
H	-3.858689	4.028875	0.463189
H	-3.053029	2.866051	1.517492
H	-2.262149	3.413320	0.041995

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	1.340846
O1	C13	1.426009
O2	C9	1.209559
C3	C6	1.508989
C3	C4	1.489896
C3	C7	1.509071
C3	C5	1.524237
C4	C8	1.484032
C4	H21	1.086534
C4	C5	1.517397
C5	H22	1.083992
C5	C9	1.469446
C6	H23	1.088158
C6	H24	1.091829
C6	H25	1.091707
C7	H28	1.089634
C7	H26	1.091231
C7	H27	1.091897
C8	H29	1.085982
C8	C10	1.336010
C10	C11	1.497567
C10	C12	1.497208
C11	H31	1.093284
C11	H30	1.089510
C11	H32	1.093638
C12	H35	1.089838
C12	H34	1.093061
C12	H33	1.093067
C13	C15	1.460965
C13	C14	1.519665
C13	H36	1.096440
C14	C16	1.496502
C14	C17	1.331809
C15	C19	1.200638
C16	H37	1.093169
C16	H39	1.092884
C16	H38	1.087357
C17	H40	1.086503
C17	C18	1.497390
C18	H42	1.092870
C18	H41	1.090508
C18	C20	1.526733
C19	H43	1.067276
C20	H46	1.091451
C20	H44	1.090716
C20	H45	1.090918

Solvation input


CPCM Dielectric	-0.02537163Eh
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	-851.99730937	Eh
Nuclear Repulsion	1569.24016504	Eh
Electronic Energy	-2421.23747441	Eh
One Electron Energy	-4272.12215532	Eh
Two Electron Energy	1850.88468091	Eh
Potential Energy	-1699.96782827	Eh
Kinetic Energy	847.97051890	Eh
Virial Ratio	2.00474874
Dispersion correction	-0.021672460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.53157	-6.42117	0.11040
y	12.04567	-11.98542	0.06025
z	0.37710	-1.06928	-0.69217
μ [Debye]			1.78817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99730937	Eh
Final Single Point Energy	-852.01898183
CPCM Dielectric	-0.02537163	Eh
Nuclear Repulsion	1569.24016504	Eh
Dispersion correction	-0.021672460	Eh

Report data

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