Empenthrin-EZ_CONF75_water

Title:	Empenthrin-EZ_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459291
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_CONF75_water
O	-0.909038	-0.906552	-0.384305
O	-0.190753	0.421936	1.268277
C	1.986817	1.238062	-0.827840
C	2.569157	0.197449	0.077009
C	1.231489	-0.060545	-0.598251
C	1.499191	2.530282	-0.219251
C	2.557934	1.428463	-2.212667
C	3.717318	-0.647132	-0.308781
C	0.002841	-0.127472	0.208154
C	4.778452	-0.944510	0.448583
C	4.997083	-0.448398	1.845322
C	5.859250	-1.845740	-0.069673
C	-2.201090	-1.035590	0.240926
C	-3.096520	0.115479	-0.156641
C	-2.724837	-2.323663	-0.203576
C	-3.408741	0.226110	-1.617083
C	-3.535667	0.931903	0.803175
C	-4.442556	2.109636	0.659925
C	-3.184650	-3.373332	-0.561480
C	-5.783242	1.870367	1.350255
H	2.491669	0.437747	1.131982
H	1.254499	-0.750118	-1.434586
H	1.229413	2.440876	0.829979
H	2.288729	3.280849	-0.286798
H	0.634051	2.916947	-0.761241
H	3.449174	2.057720	-2.170469
H	2.834335	0.491834	-2.694298
H	1.831968	1.927594	-2.856846
H	3.675384	-1.076533	-1.305522
H	4.909411	-1.266654	2.562955
H	6.008314	-0.052972	1.955005
H	4.304949	0.332621	2.148613
H	5.999621	-2.706446	0.589343
H	5.640554	-2.219844	-1.069676
H	6.820151	-1.326181	-0.105243
H	-2.088998	-1.064573	1.328213
H	-4.012122	-0.619399	-1.954721
H	-3.957451	1.133464	-1.856619
H	-2.500312	0.225410	-2.221494
H	-3.230687	0.718031	1.824793
H	-4.609339	2.364851	-0.386563
H	-3.959761	2.977631	1.117869
H	-3.604746	-4.307812	-0.860626
H	-6.417331	2.754859	1.284931
H	-6.320110	1.040026	0.890495
H	-5.650347	1.635554	2.407299

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	1.441167
O1	C9	1.337721
O2	C9	1.209623
C3	C7	1.510024
C3	C4	1.496912
C3	C6	1.509302
C3	C5	1.519741
C4	H21	1.084765
C4	C5	1.520491
C4	C8	1.476626
C5	H22	1.084203
C5	C9	1.471171
C6	H23	1.087041
C6	H24	1.091459
C6	H25	1.091664
C7	H26	1.091812
C7	H27	1.088871
C7	H28	1.091387
C8	H29	1.086111
C8	C10	1.337176
C10	C11	1.498268
C10	C12	1.499643
C11	H31	1.091320
C11	H30	1.091891
C11	H32	1.086750
C12	H35	1.092949
C12	H33	1.093079
C12	H34	1.089857
C13	H36	1.093434
C13	C14	1.511560
C13	C15	1.459803
C14	C16	1.497535
C14	C17	1.334408
C15	C19	1.200553
C16	H39	1.091126
C16	H37	1.092224
C16	H38	1.087084
C17	C18	1.493326
C17	H40	1.087409
C18	H41	1.089995
C18	H42	1.093718
C18	C20	1.526841
C19	H43	1.067343
C20	H45	1.090446
C20	H46	1.090935
C20	H44	1.090258

Solvation input


CPCM Dielectric	-0.02546922Eh
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	-851.99989320	Eh
Nuclear Repulsion	1525.97132653	Eh
Electronic Energy	-2377.97121973	Eh
One Electron Energy	-4185.70558078	Eh
Two Electron Energy	1807.73436104	Eh
Potential Energy	-1699.98628060	Eh
Kinetic Energy	847.98638740	Eh
Virial Ratio	2.00473298
Dispersion correction	-0.019456140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.62788	-6.47909	0.14879
y	10.47869	-10.38135	0.09735
z	-1.63130	0.84511	-0.78619
μ [Debye]			2.04880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.9998932	Eh
Final Single Point Energy	-852.01934934
CPCM Dielectric	-0.02546922	Eh
Nuclear Repulsion	1525.97132653	Eh
Dispersion correction	-0.019456140	Eh

Report data

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