Empenthrin-EZ_CONF205_gas

Title:	Empenthrin-EZ_CONF205_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413266
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_CONF205_gas
O	-0.798902	-1.123284	0.181020
O	-0.595078	-0.123713	2.175589
C	2.186719	-1.820754	0.519607
C	1.982029	-0.683522	-0.424710
C	1.368484	-0.620377	0.960865
C	1.528928	-3.148858	0.231599
C	3.525966	-1.963381	1.205054
C	3.073217	0.254022	-0.795175
C	-0.091624	-0.596921	1.192324
C	2.926549	1.565939	-0.986752
C	1.618799	2.282154	-0.838836
C	4.085972	2.431656	-1.377015
C	-2.223749	-0.953794	0.219585
C	-2.575894	0.378937	-0.400941
C	-2.801810	-2.083836	-0.498850
C	-2.331948	0.500908	-1.873745
C	-3.010629	1.352181	0.399017
C	-3.319540	2.765801	0.022924
C	-3.316577	-2.996249	-1.081869
C	-2.183189	3.705800	0.426372
H	1.267496	-0.887743	-1.218005
H	1.876056	0.026826	1.667060
H	2.209281	-3.775113	-0.348756
H	1.303581	-3.680888	1.157697
H	0.605591	-3.056373	-0.333886
H	3.418802	-2.509041	2.143839
H	4.223062	-2.521990	0.576833
H	3.983817	-1.000875	1.432852
H	4.057908	-0.180115	-0.944866
H	0.797030	1.624458	-0.564537
H	1.687705	3.064834	-0.078974
H	1.348093	2.780919	-1.773038
H	4.244478	3.226524	-0.643855
H	5.011821	1.864100	-1.461610
H	3.905051	2.924712	-2.335283
H	-2.571251	-0.982800	1.255874
H	-2.504873	1.510112	-2.239902
H	-1.302980	0.234778	-2.123364
H	-2.977410	-0.174861	-2.437637
H	-3.101974	1.129760	1.458203
H	-4.238238	3.074540	0.528573
H	-3.515884	2.862736	-1.045572
H	-3.767547	-3.810843	-1.595234
H	-1.970800	3.635670	1.493542
H	-1.265045	3.454652	-0.105667
H	-2.430960	4.743646	0.202144

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	1.341654
O1	C13	1.435410
O2	C9	1.201749
C3	C4	1.492290
C3	C6	1.509801
C3	C5	1.518263
C3	C7	1.511212
C4	H21	1.087005
C4	C5	1.516655
C4	C8	1.485572
C5	H22	1.084072
C5	C9	1.478526
C6	H23	1.091736
C6	H24	1.091556
C6	H25	1.086682
C7	H27	1.092084
C7	H26	1.091122
C7	H28	1.089925
C8	H29	1.086508
C8	C10	1.333919
C10	C11	1.498350
C10	C12	1.498677
C11	H30	1.087708
C11	H31	1.093035
C11	H32	1.093061
C12	H35	1.092755
C12	H34	1.089253
C12	H33	1.092915
C13	C14	1.511698
C13	H36	1.093386
C13	C15	1.458526
C14	C16	1.497845
C14	C17	1.332716
C15	C19	1.198914
C16	H37	1.087413
C16	H39	1.091448
C16	H38	1.091746
C17	H40	1.086135
C17	C18	1.495056
C18	H42	1.090702
C18	H41	1.093164
C18	C20	1.528941
C19	H43	1.063241
C20	H46	1.090318
C20	H44	1.090357
C20	H45	1.090472

Total SCF energy

	Value	Units
Total Energy	-851.99156905	Eh
Nuclear Repulsion	1601.76431955	Eh
Electronic Energy	-2453.75588860	Eh
One Electron Energy	-4336.31498259	Eh
Two Electron Energy	1882.55909399	Eh
Potential Energy	-1700.01148230	Eh
Kinetic Energy	848.01991325	Eh
Virial Ratio	2.00468345
Dispersion correction	-0.023232006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.22520	-9.96704	0.25816
y	12.88210	-12.71187	0.17023
z	-6.22860	5.44288	-0.78572
μ [Debye]			2.14625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99156905	Eh
Final Single Point Energy	-852.01480105
Nuclear Repulsion	1601.76431955	Eh
Dispersion correction	-0.023232006	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License