Empenthrin-EZ_CONF143_gas

Title:	Empenthrin-EZ_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459089
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_CONF143_gas
O	-0.695700	-0.822377	-0.241671
O	-0.040326	0.586644	1.375279
C	1.983276	1.504977	-0.844707
C	2.678171	0.630663	0.141986
C	1.388028	0.150720	-0.493298
C	1.335326	2.779408	-0.361370
C	2.539871	1.615375	-2.244435
C	3.962813	-0.048703	-0.166746
C	0.168882	0.027689	0.331001
C	4.356263	-1.215631	0.345669
C	3.525037	-2.016211	1.300224
C	5.683352	-1.816712	-0.006136
C	-1.968360	-0.997049	0.394603
C	-2.946142	0.043315	-0.101909
C	-2.406258	-2.354233	0.082960
C	-3.257662	-0.007227	-1.565700
C	-3.435809	0.918898	0.775192
C	-4.423219	2.013604	0.530218
C	-2.806216	-3.460540	-0.148718
C	-5.748263	1.745975	1.242164
H	2.554889	0.942214	1.176578
H	1.485483	-0.605305	-1.263960
H	0.486537	3.051556	-0.991569
H	0.982109	2.712118	0.664273
H	2.057592	3.596498	-0.411942
H	2.968894	0.678744	-2.600117
H	1.755583	1.906323	-2.945204
H	3.320977	2.377446	-2.289944
H	4.637526	0.467732	-0.843744
H	2.583708	-1.534604	1.555656
H	3.295982	-3.000277	0.883424
H	4.071651	-2.194128	2.229688
H	6.240702	-1.198564	-0.708982
H	6.301641	-1.953608	0.884551
H	5.559271	-2.806397	-0.452968
H	-1.856342	-0.904801	1.478743
H	-2.349582	0.088308	-2.163170
H	-3.712932	-0.962277	-1.834315
H	-3.939147	0.781674	-1.873769
H	-3.103386	0.834300	1.806595
H	-4.604030	2.159670	-0.535068
H	-4.001563	2.953227	0.898756
H	-3.152629	-4.444068	-0.356147
H	-6.219000	0.839868	0.861073
H	-5.603951	1.615599	2.315408
H	-6.444450	2.572795	1.100596

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	1.433534
O1	C9	1.340920
O2	C9	1.202795
C3	C5	1.520467
C3	C7	1.510372
C3	C6	1.509181
C3	C4	1.490257
C4	C5	1.516047
C4	H21	1.087494
C4	C8	1.485651
C5	H22	1.083970
C5	C9	1.476795
C6	H24	1.086846
C6	H25	1.091724
C6	H23	1.091631
C7	H28	1.092222
C7	H26	1.089884
C7	H27	1.091254
C8	C10	1.333826
C8	H29	1.086402
C10	C11	1.497678
C10	C12	1.498743
C11	H32	1.092861
C11	H30	1.087792
C11	H31	1.092966
C12	H35	1.092946
C12	H33	1.089375
C12	H34	1.092861
C13	H36	1.093809
C13	C14	1.511601
C13	C15	1.459734
C14	C16	1.497426
C14	C17	1.332564
C15	C19	1.198981
C16	H38	1.091579
C16	H37	1.091195
C16	H39	1.087057
C17	C18	1.494447
C17	H40	1.086947
C18	H41	1.090350
C18	H42	1.093849
C18	C20	1.527820
C19	H43	1.063182
C20	H44	1.089887
C20	H45	1.090723
C20	H46	1.090114

Total SCF energy

	Value	Units
Total Energy	-851.99517809	Eh
Nuclear Repulsion	1545.99543435	Eh
Electronic Energy	-2397.99061244	Eh
One Electron Energy	-4224.95184506	Eh
Two Electron Energy	1826.96123262	Eh
Potential Energy	-1700.01168051	Eh
Kinetic Energy	848.01650242	Eh
Virial Ratio	2.00469174
Dispersion correction	-0.020320883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.17778	-3.17154	0.00623
y	7.61705	-7.67203	-0.05497
z	-3.65195	3.11752	-0.53442
μ [Debye]			1.36565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99517809	Eh
Final Single Point Energy	-852.01549897
Nuclear Repulsion	1545.99543435	Eh
Dispersion correction	-0.020320883	Eh

Report data

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