Empenthrin-EZ_CONF369_gas

Title:	Empenthrin-EZ_CONF369_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413256
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_CONF369_gas
O	-0.808232	-0.787860	0.480907
O	-0.905819	0.699783	2.152300
C	2.079140	-1.267225	1.385417
C	2.027247	-0.390505	0.169905
C	1.218108	-0.018736	1.401883
C	1.468830	-2.646723	1.306919
C	3.294932	-1.232748	2.282901
C	3.145187	0.468620	-0.256843
C	-0.261332	0.014557	1.405439
C	3.484810	0.779700	-1.510227
C	2.764677	0.309161	-2.737497
C	4.665450	1.662692	-1.787916
C	-2.236173	-0.779556	0.356010
C	-2.664251	0.284061	-0.627907
C	-2.623168	-2.119046	-0.075908
C	-2.179543	0.107193	-2.033515
C	-3.402298	1.299163	-0.180904
C	-3.906092	2.470349	-0.961561
C	-2.981933	-3.205170	-0.435794
C	-3.084305	3.728102	-0.681477
H	1.430770	-0.805408	-0.633443
H	1.618383	0.790581	2.002402
H	2.236330	-3.364815	1.012074
H	1.086300	-2.958170	2.280889
H	0.656247	-2.721598	0.589719
H	3.045066	-1.619638	3.272101
H	4.091623	-1.855656	1.872530
H	3.697803	-0.230587	2.421619
H	3.749364	0.894442	0.538453
H	3.433926	-0.266877	-3.381137
H	1.896212	-0.311425	-2.528812
H	2.423251	1.161525	-3.330090
H	5.405057	1.145973	-2.404784
H	4.368417	2.556426	-2.342593
H	5.161381	1.986397	-0.873713
H	-2.690542	-0.580357	1.330589
H	-2.522209	-0.840274	-2.453368
H	-2.516653	0.904258	-2.691553
H	-1.088322	0.095379	-2.070128
H	-3.640922	1.318688	0.878924
H	-4.948261	2.653424	-0.686422
H	-3.909214	2.264467	-2.032655
H	-3.294569	-4.172390	-0.747844
H	-3.491607	4.589874	-1.210796
H	-3.072674	3.965647	0.382615
H	-2.049647	3.594543	-0.996852

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	1.340795
O1	C13	1.433417
O2	C9	1.201124
C3	C5	1.516698
C3	C6	1.510515
C3	C7	1.511561
C3	C4	1.499600
C4	C5	1.520095
C4	H21	1.083188
C4	C8	1.473092
C5	H22	1.084360
C5	C9	1.479819
C6	H24	1.091763
C6	H23	1.091625
C6	H25	1.086404
C7	H28	1.088979
C7	H27	1.091391
C7	H26	1.091162
C8	C10	1.335322
C8	H29	1.085749
C10	C11	1.498730
C10	C12	1.500232
C11	H32	1.092823
C11	H30	1.092697
C11	H31	1.087616
C12	H34	1.093003
C12	H33	1.092952
C12	H35	1.089266
C13	C14	1.510836
C13	C15	1.459641
C13	H36	1.093588
C14	C17	1.332275
C14	C16	1.497317
C15	C19	1.199123
C16	H37	1.091508
C16	H39	1.091899
C16	H38	1.087184
C17	H40	1.086535
C17	C18	1.494962
C18	H41	1.093313
C18	H42	1.090706
C18	C20	1.528307
C19	H43	1.063311
C20	H45	1.090346
C20	H44	1.090286
C20	H46	1.089870

Total SCF energy

	Value	Units
Total Energy	-851.99299711	Eh
Nuclear Repulsion	1568.06080217	Eh
Electronic Energy	-2420.05379928	Eh
One Electron Energy	-4268.86764459	Eh
Two Electron Energy	1848.81384531	Eh
Potential Energy	-1700.01113733	Eh
Kinetic Energy	848.01814022	Eh
Virial Ratio	2.00468723
Dispersion correction	-0.020878238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.94738	-10.59176	0.35562
y	7.64988	-7.89013	-0.24025
z	-10.53761	9.72943	-0.80818
μ [Debye]			2.32590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99299711	Eh
Final Single Point Energy	-852.01387535
Nuclear Repulsion	1568.06080217	Eh
Dispersion correction	-0.020878238	Eh

Report data

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