Empenthrin-EZ_CONF155_gas

Title:	Empenthrin-EZ_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420088
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF155_gas
O	-0.700787	-0.869803	-0.137318
O	-0.015927	0.641657	1.370205
C	1.922157	1.395884	-0.999166
C	2.656860	0.679000	0.083181
C	1.390497	0.069371	-0.476009
C	1.210193	2.686803	-0.674554
C	2.473292	1.357983	-2.404718
C	3.973987	0.034236	-0.157844
C	0.177758	0.009093	0.365652
C	4.376772	-1.125226	0.363949
C	3.530496	-1.959475	1.275343
C	5.736595	-1.682826	0.070295
C	-1.974347	-0.964044	0.516264
C	-2.914408	0.091766	-0.020472
C	-2.466497	-2.317304	0.278442
C	-3.273913	-0.033855	-1.468671
C	-3.322659	1.050155	0.810391
C	-4.239969	2.194046	0.524029
C	-2.913328	-3.416648	0.106782
C	-5.466067	2.176573	1.434497
H	2.525653	1.110566	1.072856
H	1.512144	-0.770398	-1.150727
H	0.853806	2.727418	0.351553
H	1.890299	3.527412	-0.824088
H	0.353168	2.836610	-1.333929
H	3.205666	2.154188	-2.554148
H	2.961184	0.411319	-2.636606
H	1.673735	1.506195	-3.132454
H	4.667635	0.578569	-0.792991
H	3.345410	-2.945194	0.840956
H	4.046134	-2.132025	2.223265
H	2.568667	-1.505109	1.501048
H	5.663198	-2.669732	-0.393515
H	6.308804	-1.039730	-0.597218
H	6.314651	-1.813758	0.988388
H	-1.847420	-0.824348	1.593643
H	-3.802822	-0.969368	-1.659935
H	-3.906113	0.780886	-1.812595
H	-2.379416	-0.043591	-2.093818
H	-2.954138	1.016920	1.832463
H	-4.558235	2.203514	-0.518838
H	-3.691150	3.127634	0.683215
H	-3.295782	-4.396143	-0.050347
H	-6.104704	3.040292	1.249476
H	-6.060807	1.277495	1.273770
H	-5.179017	2.198683	2.486774

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	1.434575
O1	C9	1.340626
O2	C9	1.202821
C3	C5	1.521838
C3	C7	1.510219
C3	C4	1.491706
C3	C6	1.509549
C4	C5	1.512619
C4	H21	1.087622
C4	C8	1.486148
C5	H22	1.084091
C5	C9	1.477418
C6	H23	1.086994
C6	H24	1.091571
C6	H25	1.091654
C7	H26	1.092082
C7	H27	1.089947
C7	H28	1.091264
C8	C10	1.333738
C8	H29	1.086673
C10	C11	1.497596
C10	C12	1.498756
C11	H31	1.092800
C11	H32	1.087431
C11	H30	1.092973
C12	H33	1.092927
C12	H34	1.089298
C12	H35	1.092788
C13	C14	1.512129
C13	H36	1.093787
C13	C15	1.459481
C14	C16	1.497433
C14	C17	1.332483
C15	C19	1.199034
C16	H39	1.091342
C16	H37	1.091564
C16	H38	1.087089
C17	H40	1.086988
C17	C18	1.493970
C18	H41	1.090392
C18	H42	1.094591
C18	C20	1.527277
C19	H43	1.063189
C20	H46	1.090951
C20	H44	1.090000
C20	H45	1.089904

Total SCF energy

	Value	Units
Total Energy	-851.99514161	Eh
Nuclear Repulsion	1550.54489038	Eh
Electronic Energy	-2402.54003199	Eh
One Electron Energy	-4234.04916497	Eh
Two Electron Energy	1831.50913298	Eh
Potential Energy	-1700.01054460	Eh
Kinetic Energy	848.01540299	Eh
Virial Ratio	2.00469300
Dispersion correction	-0.020558846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.55965	-3.54932	0.01033
y	8.02465	-8.08253	-0.05788
z	-4.26941	3.72576	-0.54365
μ [Debye]			1.38991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99514161	Eh
Final Single Point Energy	-852.01570046
Nuclear Repulsion	1550.54489038	Eh
Dispersion correction	-0.020558846	Eh

Report data

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