Empenthrin-EZ_CONF15_gas

Title:	Empenthrin-EZ_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413272
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_CONF15_gas
O	-0.810985	-1.036267	-0.271092
O	-0.122155	-0.042086	1.614335
C	1.592172	1.572263	-0.508367
C	2.446342	0.648793	0.292771
C	1.200152	0.108409	-0.374666
C	0.805676	2.642755	0.207385
C	2.052383	1.993577	-1.883518
C	3.789317	0.208634	-0.164173
C	0.050502	-0.304067	0.453518
C	4.366323	-0.948955	0.161344
C	3.710891	-1.978839	1.030214
C	5.738053	-1.302227	-0.327844
C	-2.011381	-1.420488	0.385688
C	-3.024833	-0.290987	0.487461
C	-2.577355	-2.539037	-0.361832
C	-3.959513	-0.456106	1.643206
C	-3.037559	0.692408	-0.407930
C	-3.955768	1.871931	-0.457114
C	-3.087663	-3.455997	-0.941686
C	-3.197572	3.191591	-0.333127
H	2.338151	0.764734	1.368426
H	1.346469	-0.486453	-1.268960
H	-0.087281	2.915895	-0.358081
H	0.489659	2.342036	1.203289
H	1.417743	3.540754	0.309625
H	2.724664	2.851772	-1.819180
H	2.578148	1.198945	-2.412488
H	1.199819	2.289198	-2.497079
H	4.345148	0.900931	-0.790072
H	3.605350	-2.926028	0.495365
H	4.325724	-2.188186	1.909195
H	2.724667	-1.679701	1.378671
H	6.161385	-0.523060	-0.960945
H	6.423834	-1.465807	0.507265
H	5.721733	-2.231540	-0.902973
H	-1.777422	-1.765715	1.399951
H	-3.410074	-0.392018	2.585480
H	-4.746522	0.293186	1.664061
H	-4.441968	-1.436118	1.618106
H	-2.293311	0.671841	-1.199575
H	-4.720175	1.817626	0.318371
H	-4.491638	1.858019	-1.411345
H	-3.535977	-4.263509	-1.468337
H	-3.874729	4.042955	-0.404015
H	-2.674172	3.254353	0.620789
H	-2.454279	3.296959	-1.125062

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	1.342884
O1	C13	1.421245
O2	C9	1.202473
C3	C6	1.508917
C3	C4	1.491384
C3	C7	1.510079
C3	C5	1.521323
C4	C8	1.485301
C4	H21	1.087282
C4	C5	1.513432
C5	H22	1.083989
C5	C9	1.475710
C6	H24	1.087255
C6	H25	1.091550
C6	H23	1.091664
C7	H27	1.089806
C7	H28	1.091199
C7	H26	1.092062
C8	H29	1.086266
C8	C10	1.333758
C10	C11	1.498395
C10	C12	1.498582
C11	H31	1.092911
C11	H32	1.087908
C11	H30	1.092872
C12	H35	1.093006
C12	H33	1.089554
C12	H34	1.092914
C13	C15	1.459543
C13	C14	1.520926
C13	H36	1.096653
C14	C16	1.495539
C14	C17	1.330020
C15	C19	1.198941
C16	H37	1.092644
C16	H39	1.092619
C16	H38	1.086856
C17	H40	1.086752
C17	C18	1.495594
C18	H42	1.094489
C18	C20	1.527002
C18	H41	1.090250
C19	H43	1.063213
C20	H44	1.090132
C20	H45	1.089882
C20	H46	1.091214

Total SCF energy

	Value	Units
Total Energy	-851.99315849	Eh
Nuclear Repulsion	1571.59386757	Eh
Electronic Energy	-2423.58702606	Eh
One Electron Energy	-4276.04711624	Eh
Two Electron Energy	1852.46009019	Eh
Potential Energy	-1700.00477157	Eh
Kinetic Energy	848.01161308	Eh
Virial Ratio	2.00469515
Dispersion correction	-0.021641174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.20276	-6.17752	0.02524
y	12.02919	-11.94365	0.08554
z	-1.77003	1.32124	-0.44879
μ [Debye]			1.16305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99315849	Eh
Final Single Point Energy	-852.01479966
Nuclear Repulsion	1571.59386757	Eh
Dispersion correction	-0.021641174	Eh

Report data

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