Empenthrin-EZ_CONF285_water

Title:	Empenthrin-EZ_CONF285_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419935
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_CONF285_water
O	-0.676025	-0.981375	0.333083
O	-0.479069	0.167124	2.240651
C	2.225045	-1.892946	0.855059
C	2.159505	-0.809677	-0.163236
C	1.486434	-0.604379	1.187995
C	1.479830	-3.181527	0.606170
C	3.504889	-2.098655	1.630349
C	3.320665	0.030238	-0.548256
C	0.031123	-0.437667	1.322678
C	3.213305	1.219384	-1.147935
C	1.895581	1.864917	-1.452871
C	4.420868	1.993663	-1.577460
C	-2.087933	-0.701737	0.269587
C	-2.318480	0.631811	-0.402206
C	-2.678553	-1.802647	-0.484697
C	-1.875843	0.729523	-1.831734
C	-2.895921	1.605520	0.303854
C	-3.242943	2.983501	-0.155833
C	-3.202769	-2.691065	-1.098627
C	-4.747707	3.232638	-0.091259
H	1.457268	-1.001213	-0.969739
H	2.017110	0.037792	1.881773
H	1.135663	-3.624194	1.542545
H	0.620808	-3.065380	-0.050220
H	2.151680	-3.900463	0.133382
H	3.300083	-2.611519	2.571533
H	4.202036	-2.717997	1.062600
H	4.008546	-1.162273	1.869284
H	4.312443	-0.370373	-0.359748
H	1.906328	2.917081	-1.160735
H	1.692672	1.845968	-2.526898
H	1.056557	1.388662	-0.948193
H	4.447803	2.975692	-1.098764
H	5.349180	1.474508	-1.340067
H	4.403053	2.177554	-2.654901
H	-2.516752	-0.699370	1.275015
H	-1.753126	1.760247	-2.156221
H	-0.922869	0.224684	-1.995330
H	-2.600271	0.258905	-2.500392
H	-3.177027	1.386894	1.331435
H	-2.882744	3.171982	-1.167200
H	-2.739149	3.705048	0.494133
H	-3.660357	-3.483658	-1.648492
H	-5.130946	3.087863	0.919772
H	-4.984585	4.253546	-0.391548
H	-5.289043	2.555339	-0.752495

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	1.332282
O1	C13	1.440734
O2	C9	1.211917
C3	C4	1.488184
C3	C6	1.509216
C3	C5	1.522103
C3	C7	1.510428
C4	H21	1.086402
C4	C5	1.523482
C4	C8	1.483910
C5	H22	1.084126
C5	C9	1.471007
C6	H25	1.091687
C6	H23	1.091423
C6	H24	1.087316
C7	H27	1.091759
C7	H26	1.091239
C7	H28	1.089758
C8	H29	1.086116
C8	C10	1.336117
C10	C11	1.498698
C10	C12	1.497400
C11	H32	1.088797
C11	H30	1.092020
C11	H31	1.093190
C12	H35	1.093166
C12	H34	1.089789
C12	H33	1.092820
C13	C14	1.510896
C13	H36	1.093058
C13	C15	1.459376
C14	C16	1.499675
C14	C17	1.334192
C15	C19	1.200416
C16	H37	1.087540
C16	H39	1.092420
C16	H38	1.090773
C17	C18	1.493509
C17	H40	1.087539
C18	C20	1.526615
C18	H42	1.094027
C18	H41	1.090015
C19	H43	1.067681
C20	H44	1.090878
C20	H45	1.090201
C20	H46	1.090418

Solvation input


CPCM Dielectric	-0.02560449Eh
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	-851.99580023	Eh
Nuclear Repulsion	1581.40497452	Eh
Electronic Energy	-2433.40077475	Eh
One Electron Energy	-4296.22598322	Eh
Two Electron Energy	1862.82520847	Eh
Potential Energy	-1699.98366138	Eh
Kinetic Energy	847.98786114	Eh
Virial Ratio	2.00472641
Dispersion correction	-0.022285357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.32705	-5.97738	0.34967
y	10.05286	-10.06791	-0.01505
z	-7.98691	6.66459	-1.32232
μ [Debye]			3.47681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99580023	Eh
Final Single Point Energy	-852.01808559
CPCM Dielectric	-0.02560449	Eh
Nuclear Repulsion	1581.40497452	Eh
Dispersion correction	-0.022285357	Eh

Report data

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