Empenthrin-EZ_CONF138_water

Title:	Empenthrin-EZ_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459213
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_CONF138_water
O	-0.645213	-0.795039	-0.191936
O	-0.093953	0.728447	1.354282
C	2.046966	1.592043	-0.754552
C	2.695641	0.674109	0.220499
C	1.403025	0.244537	-0.451062
C	1.427979	2.875982	-0.259048
C	2.629472	1.714931	-2.141903
C	3.960551	-0.042762	-0.087832
C	0.173226	0.119346	0.343352
C	4.236550	-1.301815	0.261354
C	3.284170	-2.181531	1.010063
C	5.548207	-1.937213	-0.084631
C	-1.937679	-0.986745	0.415293
C	-2.924925	0.019289	-0.130455
C	-2.320692	-2.360912	0.106602
C	-3.199586	-0.069719	-1.600060
C	-3.466055	0.895043	0.718658
C	-4.471681	1.958490	0.421170
C	-2.662820	-3.484978	-0.140165
C	-5.799794	1.678105	1.119834
H	2.567921	0.964353	1.261140
H	1.503408	-0.493427	-1.238594
H	1.137741	2.837147	0.788038
H	2.151014	3.687737	-0.363973
H	0.547679	3.144073	-0.846832
H	1.870307	2.062275	-2.844888
H	3.443826	2.442276	-2.152012
H	3.021228	0.770180	-2.518116
H	4.719039	0.522651	-0.622769
H	3.014283	-3.056161	0.411762
H	3.755601	-2.565399	1.918607
H	2.364575	-1.677129	1.301336
H	6.200688	-1.261541	-0.637124
H	6.077533	-2.259323	0.815600
H	5.397822	-2.834107	-0.691048
H	-1.860166	-0.885658	1.501090
H	-3.737028	-0.990307	-1.843866
H	-3.798206	0.763730	-1.961755
H	-2.273435	-0.082512	-2.179225
H	-3.175252	0.829068	1.764461
H	-4.636773	2.070119	-0.650486
H	-4.080633	2.916290	0.776194
H	-2.977507	-4.483366	-0.348785
H	-6.512827	2.482170	0.936029
H	-6.244503	0.748725	0.762152
H	-5.670660	1.590885	2.199769

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	1.440815
O1	C9	1.338834
O2	C9	1.210111
C3	C5	1.523988
C3	C7	1.509688
C3	C6	1.509029
C3	C4	1.487987
C4	C5	1.518678
C4	H21	1.087882
C4	C8	1.486260
C5	H22	1.083916
C5	C9	1.469412
C6	H23	1.087260
C6	H24	1.092124
C6	H25	1.091921
C7	H27	1.091927
C7	H28	1.089754
C7	H26	1.091406
C8	C10	1.335410
C8	H29	1.086809
C10	C11	1.497162
C10	C12	1.497959
C11	H31	1.093185
C11	H32	1.088539
C11	H30	1.093518
C12	H35	1.093058
C12	H33	1.089731
C12	H34	1.092866
C13	H36	1.093244
C13	C14	1.511489
C13	C15	1.459563
C14	C16	1.497698
C14	C17	1.334451
C15	C19	1.200612
C16	H37	1.093512
C16	H39	1.092406
C16	H38	1.088029
C17	C18	1.493554
C17	H40	1.087485
C18	H41	1.090029
C18	H42	1.093774
C18	C20	1.526641
C19	H43	1.067393
C20	H45	1.090619
C20	H46	1.091120
C20	H44	1.090285

Solvation input


CPCM Dielectric	-0.02406860Eh
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	-851.99823957	Eh
Nuclear Repulsion	1548.82010132	Eh
Electronic Energy	-2400.81834089	Eh
One Electron Energy	-4231.40092699	Eh
Two Electron Energy	1830.58258611	Eh
Potential Energy	-1699.97570441	Eh
Kinetic Energy	847.97746485	Eh
Virial Ratio	2.00474161
Dispersion correction	-0.020511591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.75659	-2.69052	0.06608
y	6.87381	-7.09332	-0.21950
z	-4.32071	3.42758	-0.89312
μ [Debye]			2.34372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99823957	Eh
Final Single Point Energy	-852.01875116
CPCM Dielectric	-0.0240686	Eh
Nuclear Repulsion	1548.82010132	Eh
Dispersion correction	-0.020511591	Eh

Report data

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