Empenthrin-EZ_CONF197_gas

Title:	Empenthrin-EZ_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420086
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_CONF197_gas
O	-0.973018	-0.368872	-0.325682
O	0.037614	-0.414306	1.679518
C	2.181088	1.254034	0.097253
C	2.658332	-0.152762	0.305662
C	1.293752	0.084382	-0.293166
C	1.849827	2.095606	1.304700
C	2.761886	2.054674	-1.043197
C	3.719951	-0.760284	-0.528807
C	0.086389	-0.260803	0.487699
C	4.946653	-1.084766	-0.117304
C	5.449246	-0.855564	1.275899
C	5.932561	-1.724515	-1.048103
C	-2.250528	-0.698200	0.240985
C	-3.176972	0.482433	0.045375
C	-2.687518	-1.950185	-0.364179
C	-2.675688	1.739931	0.693267
C	-4.321410	0.364127	-0.624271
C	-5.359720	1.412784	-0.862253
C	-3.040552	-2.996475	-0.831220
C	-6.713393	1.007630	-0.282215
H	2.625009	-0.484228	1.338562
H	1.194646	-0.078009	-1.361207
H	1.498057	1.508159	2.148836
H	2.738895	2.641910	1.625270
H	1.081539	2.834299	1.065242
H	2.953050	1.450360	-1.928919
H	2.086582	2.862193	-1.331164
H	3.711470	2.502933	-0.745429
H	3.463493	-0.963936	-1.564634
H	4.749559	-0.304934	1.901115
H	5.669148	-1.804645	1.771775
H	6.385853	-0.292969	1.256749
H	5.516054	-1.881644	-2.042348
H	6.831253	-1.111511	-1.152392
H	6.260655	-2.694638	-0.666146
H	-2.127183	-0.866212	1.316685
H	-1.856238	2.180884	0.121690
H	-3.451031	2.497138	0.783465
H	-2.291739	1.540998	1.695806
H	-4.562862	-0.607330	-1.045636
H	-5.464412	1.557878	-1.942012
H	-5.059852	2.380085	-0.458026
H	-3.344282	-3.924785	-1.251637
H	-7.477644	1.751491	-0.507849
H	-7.050028	0.054000	-0.690867
H	-6.658626	0.899268	0.800925

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	1.340004
O1	C13	1.435827
O2	C9	1.202653
C3	C4	1.500090
C3	C6	1.508610
C3	C7	1.509628
C3	C5	1.519170
C4	C5	1.508944
C4	C8	1.480695
C4	H21	1.085294
C5	H22	1.084852
C5	C9	1.478725
C6	H23	1.086923
C6	H24	1.091630
C6	H25	1.092371
C7	H28	1.091472
C7	H26	1.089148
C7	H27	1.091351
C8	C10	1.333949
C8	H29	1.086362
C10	C11	1.498715
C10	C12	1.499227
C11	H32	1.092755
C11	H31	1.093163
C11	H30	1.087957
C12	H34	1.092839
C12	H35	1.093012
C12	H33	1.089353
C13	C14	1.513425
C13	C15	1.457618
C13	H36	1.095706
C14	C16	1.500783
C14	C17	1.331225
C15	C19	1.198951
C16	H37	1.092080
C16	H39	1.091822
C16	H38	1.087499
C17	H40	1.086083
C17	C18	1.494792
C18	H41	1.094483
C18	H42	1.090409
C18	C20	1.527424
C19	H43	1.063373
C20	H44	1.090101
C20	H46	1.089924
C20	H45	1.090747

Total SCF energy

	Value	Units
Total Energy	-851.99482688	Eh
Nuclear Repulsion	1518.03952433	Eh
Electronic Energy	-2370.03435121	Eh
One Electron Energy	-4168.88945011	Eh
Two Electron Energy	1798.85509890	Eh
Potential Energy	-1700.00040169	Eh
Kinetic Energy	848.00557481	Eh
Virial Ratio	2.00470428
Dispersion correction	-0.019862171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.91585	-6.80261	0.11324
y	10.97257	-10.57469	0.39788
z	-0.98885	0.48005	-0.50880
μ [Debye]			1.66679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99482688	Eh
Final Single Point Energy	-852.01468905
Nuclear Repulsion	1518.03952433	Eh
Dispersion correction	-0.019862171	Eh

Report data

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