Empenthrin-EZ_CONF237_water

Title:	Empenthrin-EZ_CONF237_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419945
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_CONF237_water
O	-0.827796	0.002717	-0.006897
O	0.207236	-0.115583	1.971507
C	2.294855	1.704044	0.388268
C	2.812521	0.325131	0.607399
C	1.433248	0.504858	0.007829
C	1.932645	2.550536	1.582562
C	2.816955	2.507855	-0.777586
C	3.906675	-0.259022	-0.211297
C	0.247525	0.108896	0.782169
C	3.964695	-1.533406	-0.606125
C	2.903533	-2.543023	-0.292381
C	5.115535	-2.048813	-1.414138
C	-2.056005	-0.456664	0.587174
C	-3.167870	-0.152375	-0.386797
C	-1.950016	-1.888862	0.867444
C	-3.113952	-0.862773	-1.703714
C	-4.111651	0.707365	0.002483
C	-5.299105	1.176863	-0.771404
C	-1.874838	-3.068796	1.079077
C	-5.208909	2.670185	-1.074947
H	2.793147	0.003407	1.646422
H	1.345704	0.332724	-1.059094
H	2.793537	3.153677	1.877744
H	1.118483	3.237179	1.343351
H	1.636731	1.963440	2.449502
H	3.736164	3.029344	-0.503110
H	3.032117	1.888949	-1.648817
H	2.088070	3.261883	-1.079535
H	4.724196	0.404763	-0.479222
H	2.406208	-2.876411	-1.207445
H	3.344714	-3.435130	0.158774
H	2.138283	-2.171531	0.386577
H	4.770359	-2.468608	-2.362411
H	5.845775	-1.270703	-1.634929
H	5.630332	-2.857665	-0.889539
H	-2.237087	0.078834	1.522806
H	-3.268661	-1.938027	-1.578508
H	-3.869180	-0.502356	-2.399586
H	-2.141508	-0.738670	-2.184511
H	-4.014681	1.147351	0.992494
H	-6.197404	0.990725	-0.175429
H	-5.423383	0.617391	-1.698733
H	-1.806204	-4.117911	1.263249
H	-6.103872	3.017835	-1.592018
H	-5.106630	3.255906	-0.159813
H	-4.348773	2.891725	-1.707931

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	1.439600
O1	C9	1.337989
O2	C9	1.211007
C3	C4	1.489093
C3	C5	1.524843
C3	C6	1.508006
C3	C7	1.509277
C4	C5	1.514655
C4	H21	1.087865
C4	C8	1.486160
C5	H22	1.084260
C5	C9	1.470485
C6	H25	1.088040
C6	H23	1.091809
C6	H24	1.091586
C7	H27	1.090130
C7	H28	1.091332
C7	H26	1.091894
C8	C10	1.335406
C8	H29	1.086616
C10	C11	1.497941
C10	C12	1.497652
C11	H31	1.092720
C11	H32	1.088392
C11	H30	1.093536
C12	H34	1.089704
C12	H35	1.092914
C12	H33	1.092976
C13	H36	1.093140
C13	C15	1.463207
C13	C14	1.509124
C14	C16	1.497278
C14	C17	1.334696
C15	C19	1.201118
C16	H39	1.091886
C16	H38	1.088351
C16	H37	1.093518
C17	H40	1.087710
C17	C18	1.493110
C18	H41	1.093972
C18	C20	1.526527
C18	H42	1.090134
C19	H43	1.067367
C20	H46	1.090680
C20	H44	1.090496
C20	H45	1.091330

Solvation input


CPCM Dielectric	-0.02576078Eh
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	-851.99903419	Eh
Nuclear Repulsion	1541.94716922	Eh
Electronic Energy	-2393.94620340	Eh
One Electron Energy	-4217.63458258	Eh
Two Electron Energy	1823.68837918	Eh
Potential Energy	-1699.97072918	Eh
Kinetic Energy	847.97169499	Eh
Virial Ratio	2.00474938
Dispersion correction	-0.020121785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.63309	-2.86107	-0.22798
y	6.60834	-6.32438	0.28396
z	-10.43767	9.12476	-1.31291
μ [Debye]			3.46314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99903419	Eh
Final Single Point Energy	-852.01915597
CPCM Dielectric	-0.02576078	Eh
Nuclear Repulsion	1541.94716922	Eh
Dispersion correction	-0.020121785	Eh

Report data

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