Empenthrin-EZ_CONF122_gas

Title:	Empenthrin-EZ_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459084
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF122_gas
O	-0.793000	-1.063010	-0.118831
O	-0.177111	0.318186	1.536990
C	1.641942	1.427281	-0.782955
C	2.458181	0.691990	0.226965
C	1.241109	0.019836	-0.363887
C	0.825906	2.618858	-0.343387
C	2.168068	1.554299	-2.192817
C	3.825090	0.202238	-0.090043
C	0.043966	-0.199820	0.474036
C	4.340898	-0.971145	0.278671
C	3.590624	-1.993200	1.075487
C	5.745530	-1.350534	-0.081622
C	-2.080010	-1.244974	0.489588
C	-3.028024	-0.174482	-0.001232
C	-2.524661	-2.589026	0.137683
C	-3.363382	-0.221209	-1.460121
C	-3.458738	0.735260	0.871997
C	-4.341027	1.912292	0.607798
C	-2.927386	-3.686594	-0.127806
C	-3.558281	3.222906	0.683109
H	2.312361	1.028211	1.251057
H	1.419439	-0.747155	-1.109201
H	1.429583	3.525041	-0.421670
H	-0.048602	2.750980	-0.984092
H	0.479473	2.540737	0.684094
H	2.735612	0.678692	-2.507476
H	1.344849	1.687529	-2.896768
H	2.822156	2.424196	-2.283847
H	4.459461	0.885637	-0.648020
H	3.513261	-2.935169	0.526807
H	4.122627	-2.219431	2.002856
H	2.585815	-1.673748	1.341261
H	6.344278	-1.534706	0.813729
H	5.764971	-2.275564	-0.663233
H	6.243637	-0.576788	-0.664445
H	-1.987693	-1.181318	1.577448
H	-3.943461	0.640729	-1.781123
H	-2.456786	-0.252998	-2.066584
H	-3.936088	-1.118412	-1.702335
H	-3.101055	0.657802	1.895110
H	-5.139453	1.928650	1.355097
H	-4.836626	1.833249	-0.360404
H	-3.281746	-4.660758	-0.364460
H	-4.213563	4.082608	0.541941
H	-3.064401	3.335015	1.648805
H	-2.784432	3.257496	-0.084002

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	1.435158
O1	C9	1.340560
O2	C9	1.202945
C3	C7	1.510183
C3	C6	1.509633
C3	C4	1.492259
C3	C5	1.522231
C4	C8	1.486200
C4	H21	1.087691
C4	C5	1.510682
C5	H22	1.084237
C5	C9	1.477672
C6	H25	1.087123
C6	H23	1.091660
C6	H24	1.092119
C7	H28	1.092171
C7	H26	1.089864
C7	H27	1.091323
C8	H29	1.086646
C8	C10	1.333730
C10	C11	1.497472
C10	C12	1.498912
C11	H31	1.092804
C11	H32	1.087348
C11	H30	1.092859
C12	H35	1.089255
C12	H34	1.092854
C12	H33	1.092736
C13	H36	1.093624
C13	C14	1.511816
C13	C15	1.458776
C14	C16	1.497667
C14	C17	1.332544
C15	C19	1.198886
C16	H39	1.091619
C16	H38	1.091203
C16	H37	1.087415
C17	C18	1.494536
C17	H40	1.086599
C18	C20	1.528421
C18	H41	1.093713
C18	H42	1.090542
C19	H43	1.063283
C20	H45	1.090438
C20	H46	1.090183
C20	H44	1.090142

Total SCF energy

	Value	Units
Total Energy	-851.99481784	Eh
Nuclear Repulsion	1567.15495793	Eh
Electronic Energy	-2419.14977577	Eh
One Electron Energy	-4267.24443388	Eh
Two Electron Energy	1848.09465811	Eh
Potential Energy	-1700.01026749	Eh
Kinetic Energy	848.01544965	Eh
Virial Ratio	2.00469257
Dispersion correction	-0.021449785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.48148	-6.44175	0.03973
y	11.34864	-11.31408	0.03456
z	-5.51556	4.93534	-0.58022
μ [Debye]			1.48087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99481784	Eh
Final Single Point Energy	-852.01626762
Nuclear Repulsion	1567.15495793	Eh
Dispersion correction	-0.021449785	Eh

Report data

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