Empenthrin-EZ_CONF327_water

Title:	Empenthrin-EZ_CONF327_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459254
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_CONF327_water
O	-0.747377	-0.167902	-0.036593
O	0.247473	-0.198849	1.975419
C	2.280186	1.738104	0.536113
C	2.841517	0.364945	0.615926
C	1.443388	0.560915	0.046660
C	1.917129	2.461591	1.809173
C	2.763468	2.666160	-0.552126
C	3.928265	-0.130902	-0.262963
C	0.288674	0.036666	0.789095
C	4.062239	-1.419694	-0.587635
C	3.074841	-2.450693	-0.115247
C	5.194091	-1.910029	-1.434370
C	-1.967166	-0.735349	0.478388
C	-3.084564	0.256045	0.241423
C	-2.126754	-2.037566	-0.157498
C	-2.829564	1.590448	0.876293
C	-4.179863	-0.080415	-0.439701
C	-5.369979	0.774593	-0.731145
C	-2.236742	-3.117354	-0.670363
C	-5.459869	1.116725	-2.216667
H	2.833285	-0.067306	1.614749
H	1.353070	0.489614	-1.030974
H	2.761807	3.074166	2.130437
H	1.068219	3.129689	1.652249
H	1.673850	1.791637	2.630615
H	3.678816	3.174085	-0.242071
H	2.971441	2.145791	-1.486967
H	2.015223	3.432879	-0.759594
H	4.656432	0.588793	-0.625050
H	3.034090	-2.503177	0.975196
H	2.061192	-2.221932	-0.453735
H	3.325801	-3.446051	-0.480596
H	5.855375	-1.102160	-1.747066
H	5.792820	-2.648456	-0.894808
H	4.823079	-2.413070	-2.330920
H	-1.869199	-0.888167	1.557725
H	-2.426352	1.474496	1.884766
H	-2.099713	2.171797	0.308955
H	-3.732038	2.192674	0.951801
H	-4.234678	-1.080026	-0.861720
H	-5.363766	1.693644	-0.144662
H	-6.270872	0.226820	-0.440999
H	-2.336556	-4.075453	-1.130258
H	-4.600094	1.705880	-2.537180
H	-5.492539	0.215937	-2.831413
H	-6.359873	1.694617	-2.429238

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	1.340526
O1	C13	1.440516
O2	C9	1.210177
C3	C4	1.485607
C3	C5	1.524982
C3	C6	1.508617
C3	C7	1.509673
C4	C5	1.522246
C4	H21	1.088373
C4	C8	1.483014
C5	H22	1.083760
C5	C9	1.469494
C6	H25	1.087561
C6	H23	1.091760
C6	H24	1.091617
C7	H27	1.089938
C7	H28	1.091225
C7	H26	1.091780
C8	C10	1.335794
C8	H29	1.085954
C10	C12	1.496154
C10	C11	1.503684
C11	H32	1.089586
C11	H30	1.092466
C11	H31	1.092882
C12	H33	1.089829
C12	H34	1.093105
C12	H35	1.092933
C13	C15	1.457940
C13	H36	1.094495
C13	C14	1.512479
C14	C16	1.499572
C14	C17	1.332972
C15	C19	1.200446
C16	H37	1.092265
C16	H39	1.087583
C16	H38	1.092026
C17	H40	1.086428
C17	C18	1.494107
C18	H42	1.093548
C18	H41	1.090255
C18	C20	1.527059
C19	H43	1.067436
C20	H46	1.090483
C20	H44	1.090434
C20	H45	1.091054

Solvation input


CPCM Dielectric	-0.02331858Eh
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	-851.99597483	Eh
Nuclear Repulsion	1544.19481928	Eh
Electronic Energy	-2396.19079410	Eh
One Electron Energy	-4221.96099089	Eh
Two Electron Energy	1825.77019679	Eh
Potential Energy	-1699.96646137	Eh
Kinetic Energy	847.97048654	Eh
Virial Ratio	2.00474720
Dispersion correction	-0.020585430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.77414	-2.85876	-0.08462
y	8.28416	-7.90194	0.38222
z	-6.53731	5.57085	-0.96646
μ [Debye]			2.65043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99597483	Eh
Final Single Point Energy	-852.01656026
CPCM Dielectric	-0.02331858	Eh
Nuclear Repulsion	1544.19481928	Eh
Dispersion correction	-0.020585430	Eh

Report data

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