Empenthrin-EZ_CONF236_water

Title:	Empenthrin-EZ_CONF236_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459234
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_CONF236_water
O	-0.801749	-1.216774	-0.050306
O	-0.346059	-0.946203	2.123076
C	2.116683	-1.875564	-0.522924
C	1.944115	-0.404376	-0.657740
C	1.455198	-1.108710	0.610481
C	1.332966	-2.802661	-1.420983
C	3.485100	-2.420393	-0.185308
C	3.058111	0.569885	-0.565174
C	0.033014	-1.091185	0.980490
C	2.882514	1.855323	-0.245724
C	1.528221	2.420851	0.076026
C	4.024111	2.822037	-0.205794
C	-2.204715	-0.976115	0.165445
C	-2.498004	0.487413	-0.065559
C	-2.915863	-1.839032	-0.772164
C	-2.302749	0.983274	-1.465936
C	-2.883279	1.230438	0.973608
C	-3.184560	2.695125	0.967037
C	-3.530097	-2.537577	-1.531156
C	-2.017837	3.509207	1.522389
H	1.135220	-0.104368	-1.319627
H	2.085867	-0.969015	1.480895
H	1.957737	-3.092177	-2.268043
H	1.054142	-3.717487	-0.895007
H	0.429951	-2.355416	-1.827145
H	3.398443	-3.411531	0.263115
H	4.091060	-2.519154	-1.087982
H	4.030071	-1.788651	0.515556
H	4.058673	0.215621	-0.794999
H	1.610582	3.332370	0.668868
H	0.983134	2.682904	-0.835210
H	0.903762	1.718676	0.630214
H	3.847511	3.664629	-0.879413
H	4.137446	3.248370	0.794244
H	4.969111	2.356992	-0.485582
H	-2.484759	-1.262198	1.181936
H	-1.329658	0.684042	-1.860859
H	-3.056141	0.570251	-2.140877
H	-2.359444	2.067175	-1.533481
H	-2.965929	0.745152	1.942731
H	-4.069454	2.872270	1.583108
H	-3.431786	3.046464	-0.035215
H	-4.085154	-3.141619	-2.214084
H	-1.747233	3.182540	2.527363
H	-1.134467	3.405044	0.890744
H	-2.270301	4.568717	1.574199

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	1.332345
O1	C13	1.439715
O2	C9	1.212526
C3	C5	1.519946
C3	C7	1.511088
C3	C4	1.487397
C3	C6	1.510043
C4	H21	1.087387
C4	C5	1.530853
C4	C8	1.482815
C5	H22	1.083918
C5	C9	1.469633
C6	H24	1.091467
C6	H23	1.091636
C6	H25	1.086477
C7	H26	1.091305
C7	H28	1.089634
C7	H27	1.091678
C8	C10	1.336126
C8	H29	1.086023
C10	C12	1.496454
C10	C11	1.502483
C11	H32	1.090928
C11	H30	1.090464
C11	H31	1.093683
C12	H34	1.093014
C12	H33	1.093120
C12	H35	1.089758
C13	C14	1.510396
C13	H36	1.092484
C13	C15	1.459270
C14	C17	1.334313
C14	C16	1.498352
C15	C19	1.200549
C16	H37	1.091975
C16	H39	1.087482
C16	H38	1.092581
C17	H40	1.086983
C17	C18	1.495367
C18	H42	1.090444
C18	H41	1.092685
C18	C20	1.527216
C19	H43	1.067401
C20	H46	1.090405
C20	H44	1.090830
C20	H45	1.090948

Solvation input


CPCM Dielectric	-0.02517544Eh
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	-851.99459277	Eh
Nuclear Repulsion	1604.10897028	Eh
Electronic Energy	-2456.10356305	Eh
One Electron Energy	-4341.54105330	Eh
Two Electron Energy	1885.43749025	Eh
Potential Energy	-1699.97706617	Eh
Kinetic Energy	847.98247340	Eh
Virial Ratio	2.00473137
Dispersion correction	-0.023551510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.55184	-9.31919	0.23265
y	15.00034	-14.31659	0.68375
z	-3.91572	2.62715	-1.28857
μ [Debye]			3.75468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99459277	Eh
Final Single Point Energy	-852.01814428
CPCM Dielectric	-0.02517544	Eh
Nuclear Repulsion	1604.10897028	Eh
Dispersion correction	-0.023551510	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License