Empenthrin-EZ_CONF389_water

Title:	Empenthrin-EZ_CONF389_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459263
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_CONF389_water
O	-0.836356	0.159617	0.270699
O	0.292113	-0.726551	1.989556
C	2.391971	1.514835	1.142626
C	2.830776	0.159241	0.722218
C	1.427417	0.623481	0.367524
C	2.152667	1.792777	2.605268
C	2.895436	2.716587	0.380134
C	3.802383	-0.096815	-0.367895
C	0.277369	-0.049957	0.986381
C	3.755649	-1.201559	-1.117240
C	2.683901	-2.236544	-0.912570
C	4.745966	-1.463351	-2.207380
C	-2.043479	-0.515904	0.676080
C	-3.196470	0.312816	0.155922
C	-1.987398	-1.893409	0.197354
C	-3.371983	1.596734	0.908690
C	-3.956221	-0.108400	-0.855145
C	-5.112971	0.598449	-1.484878
C	-1.914717	-3.033396	-0.172889
C	-4.804148	0.990847	-2.927936
H	2.839893	-0.578746	1.522071
H	1.266758	0.924160	-0.661366
H	3.059696	2.199657	3.055366
H	1.361103	2.532761	2.736942
H	1.880923	0.903783	3.170445
H	3.862070	3.039004	0.771739
H	3.017443	2.516269	-0.684103
H	2.202042	3.552981	0.482029
H	4.583179	0.637257	-0.542899
H	2.847236	-3.114415	-1.536947
H	2.634320	-2.574656	0.124606
H	1.694464	-1.840446	-1.157501
H	4.242592	-1.582823	-3.170182
H	5.474908	-0.658912	-2.302711
H	5.289263	-2.394581	-2.027952
H	-2.100267	-0.532782	1.769550
H	-4.148913	2.229566	0.487294
H	-3.634651	1.395290	1.950183
H	-2.449756	2.180134	0.925382
H	-3.719731	-1.067384	-1.308754
H	-5.406453	1.483165	-0.919599
H	-5.976520	-0.072563	-1.478604
H	-1.857755	-4.040350	-0.522622
H	-4.522542	0.122381	-3.524941
H	-5.672586	1.449839	-3.401120
H	-3.982120	1.705957	-2.972727

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	1.340338
O1	C13	1.441460
O2	C9	1.210106
C3	C4	1.485573
C3	C6	1.507926
C3	C7	1.509662
C3	C5	1.525011
C4	C5	1.520113
C4	H21	1.088335
C4	C8	1.482542
C5	H22	1.083898
C5	C9	1.469392
C6	H24	1.091553
C6	H25	1.087925
C6	H23	1.091257
C7	H26	1.091645
C7	H27	1.089777
C7	H28	1.091207
C8	C10	1.335725
C8	H29	1.085878
C10	C11	1.503904
C10	C12	1.495884
C11	H32	1.093559
C11	H31	1.092022
C11	H30	1.089579
C12	H34	1.089755
C12	H35	1.092957
C12	H33	1.092999
C13	C15	1.459398
C13	H36	1.095074
C13	C14	1.512194
C14	C16	1.498636
C14	C17	1.333004
C15	C19	1.200805
C16	H39	1.091392
C16	H37	1.087047
C16	H38	1.092832
C17	H40	1.086894
C17	C18	1.494747
C18	C20	1.527012
C18	H41	1.090135
C18	H42	1.093624
C19	H43	1.067480
C20	H46	1.090467
C20	H45	1.090303
C20	H44	1.090848

Solvation input


CPCM Dielectric	-0.02532003Eh
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	-851.99676011	Eh
Nuclear Repulsion	1548.14429964	Eh
Electronic Energy	-2400.14105975	Eh
One Electron Energy	-4230.03374769	Eh
Two Electron Energy	1829.89268794	Eh
Potential Energy	-1699.97348761	Eh
Kinetic Energy	847.97672750	Eh
Virial Ratio	2.00474073
Dispersion correction	-0.020412312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.51365	-2.73969	-0.22605
y	8.25214	-7.50938	0.74276
z	-8.96973	7.97946	-0.99027
μ [Debye]			3.19845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99676011	Eh
Final Single Point Energy	-852.01717242
CPCM Dielectric	-0.02532003	Eh
Nuclear Repulsion	1548.14429964	Eh
Dispersion correction	-0.020412312	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License