Empenthrin-EZ_CONF116_gas

Title:	Empenthrin-EZ_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420100
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_CONF116_gas
O	-0.799164	-1.088966	-0.131624
O	-0.184934	0.286650	1.529472
C	1.617201	1.399179	-0.810877
C	2.440758	0.691635	0.213344
C	1.235716	-0.006764	-0.370279
C	0.782136	2.584934	-0.391853
C	2.144703	1.511265	-2.221382
C	3.815516	0.216392	-0.091288
C	0.036482	-0.227144	0.464685
C	4.348291	-0.940419	0.304446
C	3.612264	-1.954861	1.123950
C	5.758924	-1.306786	-0.045412
C	-2.090810	-1.265681	0.469166
C	-3.021701	-0.173318	-0.006359
C	-2.550976	-2.596765	0.089131
C	-3.355488	-0.193190	-1.466255
C	-3.436764	0.731242	0.879672
C	-4.292433	1.931127	0.633673
C	-2.965881	-3.684374	-0.197899
C	-3.490773	3.223344	0.786137
H	2.286571	1.042477	1.231268
H	1.426574	-0.782497	-1.103418
H	0.434623	2.517606	0.636187
H	1.371988	3.499014	-0.482788
H	-0.092831	2.693813	-1.036408
H	2.728183	0.640327	-2.519463
H	1.321428	1.618221	-2.929734
H	2.784064	2.390584	-2.325738
H	4.440261	0.896614	-0.663819
H	4.146915	-2.152206	2.056388
H	2.602769	-1.643896	1.382272
H	3.548916	-2.910127	0.596935
H	5.793250	-2.246847	-0.601709
H	6.244934	-0.541245	-0.648954
H	6.360196	-1.457017	0.854619
H	-2.002022	-1.223366	1.558421
H	-3.917047	0.684782	-1.776351
H	-2.449008	-0.236136	-2.072222
H	-3.946898	-1.074667	-1.720988
H	-3.083765	0.630741	1.902427
H	-5.114439	1.932599	1.355365
H	-4.757330	1.898377	-0.352149
H	-3.329026	-4.649087	-0.458567
H	-3.026287	3.287977	1.770620
H	-2.692044	3.275173	0.046002
H	-4.126883	4.099603	0.659733

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	1.435453
O1	C9	1.340383
O2	C9	1.202822
C3	C7	1.510081
C3	C6	1.509612
C3	C4	1.492613
C3	C5	1.521950
C4	C8	1.486141
C4	H21	1.087673
C4	C5	1.510134
C5	H22	1.084288
C5	C9	1.477801
C6	H23	1.087274
C6	H24	1.091667
C6	H25	1.092187
C7	H28	1.092188
C7	H26	1.089878
C7	H27	1.091322
C8	H29	1.086646
C8	C10	1.333666
C10	C11	1.497470
C10	C12	1.498837
C11	H30	1.092812
C11	H31	1.087433
C11	H32	1.092836
C12	H34	1.089276
C12	H33	1.092867
C12	H35	1.092773
C13	H36	1.093687
C13	C14	1.511932
C13	C15	1.458754
C14	C16	1.497700
C14	C17	1.332500
C15	C19	1.198927
C16	H39	1.091630
C16	H38	1.091213
C16	H37	1.087356
C17	H40	1.086617
C17	C18	1.494125
C18	H42	1.090434
C18	C20	1.528309
C18	H41	1.093863
C19	H43	1.063247
C20	H46	1.090158
C20	H44	1.090473
C20	H45	1.090162

Total SCF energy

	Value	Units
Total Energy	-851.99467336	Eh
Nuclear Repulsion	1568.60191203	Eh
Electronic Energy	-2420.59658539	Eh
One Electron Energy	-4270.13797140	Eh
Two Electron Energy	1849.54138601	Eh
Potential Energy	-1700.01159918	Eh
Kinetic Energy	848.01692582	Eh
Virial Ratio	2.00469065
Dispersion correction	-0.021560229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65850	-6.61658	0.04192
y	11.53837	-11.49310	0.04527
z	-5.22701	4.65060	-0.57641
μ [Debye]			1.47348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99467336	Eh
Final Single Point Energy	-852.01623359
Nuclear Repulsion	1568.60191203	Eh
Dispersion correction	-0.021560229	Eh

Report data

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