Empenthrin-EZ_CONF51_water

Title:	Empenthrin-EZ_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459280
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_CONF51_water
O	-0.741232	-0.912700	-0.227233
O	-0.038467	-0.036279	1.707316
C	1.751143	1.628880	-0.305406
C	2.574072	0.621889	0.420902
C	1.302640	0.171401	-0.266457
C	1.004782	2.676597	0.482861
C	2.208523	2.118642	-1.657530
C	3.890884	0.158903	-0.089937
C	0.142619	-0.247648	0.530333
C	4.359637	-1.086976	0.017262
C	3.598849	-2.203694	0.662937
C	5.706044	-1.462430	-0.520919
C	-1.964047	-1.301535	0.395334
C	-2.939178	-0.149238	0.579765
C	-2.552484	-2.327811	-0.460924
C	-3.946505	-0.412242	1.654013
C	-2.868008	0.938605	-0.185013
C	-3.776741	2.126609	-0.151975
C	-3.070470	-3.173729	-1.137147
C	-4.683137	2.166961	-1.380369
H	2.488968	0.671525	1.504138
H	1.422654	-0.363825	-1.201455
H	0.069021	2.947460	-0.010565
H	0.773379	2.365943	1.499409
H	1.613044	3.580330	0.552284
H	2.915971	2.943174	-1.548326
H	2.693292	1.338853	-2.244571
H	1.359741	2.488148	-2.235614
H	4.517651	0.907001	-0.567484
H	3.373940	-2.987619	-0.065215
H	4.200777	-2.674903	1.443631
H	2.660377	-1.884921	1.112858
H	6.210751	-0.619582	-0.992500
H	6.353540	-1.845290	0.271756
H	5.620440	-2.262309	-1.261094
H	-1.755062	-1.748872	1.373928
H	-4.714384	0.355233	1.712236
H	-4.451250	-1.367865	1.492634
H	-3.459151	-0.477554	2.629968
H	-2.095748	0.989393	-0.947938
H	-3.165668	3.033178	-0.131609
H	-4.384989	2.145319	0.752614
H	-3.527855	-3.919114	-1.749141
H	-5.299012	3.067014	-1.383349
H	-4.102318	2.159932	-2.303813
H	-5.351173	1.305145	-1.402535

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	1.340669
O1	C13	1.426204
O2	C9	1.209445
C3	C5	1.525424
C3	C6	1.508685
C3	C4	1.489552
C3	C7	1.509073
C4	C5	1.513916
C4	H21	1.087707
C4	C8	1.486374
C5	H22	1.084016
C5	C9	1.468375
C6	H24	1.087853
C6	H25	1.091575
C6	H23	1.092009
C7	H27	1.089811
C7	H28	1.091397
C7	H26	1.091907
C8	C10	1.335453
C8	H29	1.086526
C10	C11	1.497583
C10	C12	1.497804
C11	H30	1.093310
C11	H31	1.092629
C11	H32	1.088474
C12	H35	1.093158
C12	H33	1.089730
C12	H34	1.092779
C13	C15	1.460369
C13	C14	1.520751
C13	H36	1.096098
C14	C16	1.495957
C14	C17	1.331673
C15	C19	1.200485
C16	H39	1.092826
C16	H38	1.092715
C16	H37	1.087219
C17	C18	1.496075
C17	H40	1.086747
C18	H41	1.093477
C18	H42	1.090228
C18	C20	1.527133
C19	H43	1.067397
C20	H45	1.090939
C20	H44	1.090599
C20	H46	1.090638

Solvation input


CPCM Dielectric	-0.02485630Eh
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	-851.99720666	Eh
Nuclear Repulsion	1563.65729948	Eh
Electronic Energy	-2415.65450614	Eh
One Electron Energy	-4260.94409607	Eh
Two Electron Energy	1845.28958993	Eh
Potential Energy	-1699.97649548	Eh
Kinetic Energy	847.97928882	Eh
Virial Ratio	2.00473823
Dispersion correction	-0.021218790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.67492	-3.59911	0.07581
y	9.68561	-9.60637	0.07924
z	-3.71504	2.89056	-0.82448
μ [Debye]			2.11412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99720666	Eh
Final Single Point Energy	-852.01842545
CPCM Dielectric	-0.0248563	Eh
Nuclear Repulsion	1563.65729948	Eh
Dispersion correction	-0.021218790	Eh

Report data

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