Empenthrin-EZ_CONF105_water

Title:	Empenthrin-EZ_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459206
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_CONF105_water
O	-1.043010	-1.134582	-0.347210
O	-0.347563	0.103691	1.383999
C	1.899357	0.914056	-0.644841
C	2.441073	-0.109268	0.302700
C	1.146480	-0.391715	-0.420832
C	1.376744	2.217063	-0.093360
C	2.553321	1.063772	-1.995943
C	3.639713	-0.925024	-0.021201
C	-0.124953	-0.426558	0.319731
C	4.888465	-0.603597	0.325445
C	5.237799	0.640094	1.083107
C	6.048339	-1.481250	-0.033232
C	-2.378258	-1.192899	0.194111
C	-3.163020	0.025447	-0.216973
C	-2.966995	-2.418155	-0.337770
C	-3.421146	0.210564	-1.682787
C	-3.609968	0.862190	0.719501
C	-4.417008	2.097125	0.446977
C	-3.488801	-3.418220	-0.749066
C	-4.765276	2.867428	1.711302
H	2.321041	0.150060	1.351135
H	1.203688	-1.093136	-1.246312
H	2.168638	2.967877	-0.133135
H	0.541521	2.592428	-0.688373
H	1.051399	2.148060	0.941961
H	1.873541	1.545128	-2.701328
H	3.444960	1.689456	-1.915400
H	2.856630	0.109131	-2.424325
H	3.476688	-1.839144	-0.584899
H	5.962893	1.236933	0.524106
H	4.376892	1.273162	1.292065
H	5.713977	0.394126	2.035807
H	6.584281	-1.809136	0.861202
H	5.737700	-2.368720	-0.584241
H	6.773692	-0.939129	-0.645128
H	-2.338838	-1.266273	1.284201
H	-2.684319	-0.304493	-2.299071
H	-4.402650	-0.178066	-1.964958
H	-3.401599	1.264233	-1.961564
H	-3.388131	0.641385	1.760548
H	-5.335439	1.826358	-0.083123
H	-3.869722	2.749485	-0.241121
H	-3.952440	-4.311305	-1.105238
H	-3.866913	3.190304	2.239228
H	-5.349941	3.757637	1.479728
H	-5.351560	2.256969	2.399501

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	1.337511
O1	C13	1.441984
O2	C9	1.209705
C3	C6	1.508338
C3	C7	1.508496
C3	C5	1.523825
C3	C4	1.496156
C4	H21	1.086681
C4	C5	1.509717
C4	C8	1.485634
C5	H22	1.084749
C5	C9	1.471798
C6	H25	1.087428
C6	H23	1.091971
C6	H24	1.092033
C7	H27	1.092240
C7	H26	1.091500
C7	H28	1.089425
C8	C10	1.335238
C8	H29	1.086254
C10	C12	1.498076
C10	C11	1.497616
C11	H32	1.093107
C11	H31	1.088852
C11	H30	1.092914
C12	H33	1.093049
C12	H35	1.092908
C12	H34	1.089821
C13	C15	1.459713
C13	H36	1.093268
C13	C14	1.506389
C14	C16	1.499836
C14	C17	1.332998
C15	C19	1.200656
C16	H39	1.090100
C16	H37	1.089956
C16	H38	1.092705
C17	H40	1.087081
C17	C18	1.500216
C18	H42	1.094794
C18	H41	1.094457
C18	C20	1.520913
C19	H43	1.067436
C20	H44	1.090876
C20	H45	1.089923
C20	H46	1.090874

Solvation input


CPCM Dielectric	-0.02474298Eh
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	-851.99747515	Eh
Nuclear Repulsion	1532.74861396	Eh
Electronic Energy	-2384.74608911	Eh
One Electron Energy	-4199.25415441	Eh
Two Electron Energy	1814.50806530	Eh
Potential Energy	-1699.97923050	Eh
Kinetic Energy	847.98175535	Eh
Virial Ratio	2.00473562
Dispersion correction	-0.020312498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.61034	-9.34493	0.26541
y	14.83310	-14.53170	0.30140
z	-2.33615	1.38796	-0.94819
μ [Debye]			2.61738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99747515	Eh
Final Single Point Energy	-852.01778765
CPCM Dielectric	-0.02474298	Eh
Nuclear Repulsion	1532.74861396	Eh
Dispersion correction	-0.020312498	Eh

Report data

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