Empenthrin-EZ_CONF119_gas

Title:	Empenthrin-EZ_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459081
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_CONF119_gas
O	-0.801232	-1.035888	-0.211914
O	-0.170613	0.301233	1.474736
C	1.677842	1.444128	-0.811774
C	2.473892	0.658388	0.174560
C	1.238840	0.035963	-0.438230
C	0.893217	2.641857	-0.333068
C	2.205834	1.602655	-2.217787
C	3.823899	0.127046	-0.147226
C	0.041450	-0.190211	0.397244
C	4.336864	-1.008877	0.327723
C	3.591872	-1.927633	1.246570
C	5.723920	-1.449104	-0.029431
C	-2.075943	-1.252601	0.410706
C	-3.045622	-0.181204	-0.033433
C	-2.508104	-2.591491	0.024769
C	-3.407895	-0.194364	-1.486584
C	-3.469922	0.698989	0.872617
C	-4.369794	1.873068	0.662704
C	-2.903615	-3.684265	-0.270134
C	-3.617491	3.189309	0.853589
H	2.331580	0.965339	1.208123
H	1.401608	-0.712177	-1.205802
H	1.518394	3.535031	-0.388409
H	0.018811	2.813779	-0.964244
H	0.550232	2.541194	0.693647
H	1.386720	1.791643	-2.913714
H	2.891945	2.450187	-2.279109
H	2.738466	0.718354	-2.567197
H	4.444641	0.737833	-0.797182
H	2.596801	-1.566306	1.496763
H	3.488250	-2.920910	0.802106
H	4.141323	-2.063915	2.181657
H	6.214124	-0.752319	-0.708544
H	6.347750	-1.543366	0.862998
H	5.712763	-2.432987	-0.505479
H	-1.966868	-1.220012	1.498465
H	-4.017815	0.660101	-1.770665
H	-2.512861	-0.184306	-2.111675
H	-3.962046	-1.099692	-1.743322
H	-3.093720	0.595287	1.886987
H	-5.190149	1.821715	1.384822
H	-4.834887	1.852320	-0.323362
H	-3.240682	-4.657328	-0.535631
H	-4.286007	4.044405	0.751791
H	-3.156778	3.242617	1.840702
H	-2.820632	3.292603	0.116671

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	1.435099
O1	C9	1.340282
O2	C9	1.203111
C3	C7	1.510225
C3	C6	1.509752
C3	C4	1.491287
C3	C5	1.521574
C4	C8	1.486065
C4	H21	1.087531
C4	C5	1.512705
C5	H22	1.084147
C5	C9	1.477469
C6	H25	1.087159
C6	H23	1.091636
C6	H24	1.092028
C7	H27	1.092163
C7	H28	1.089850
C7	H26	1.091320
C8	H29	1.086657
C8	C10	1.333803
C10	C11	1.497800
C10	C12	1.498427
C11	H32	1.093095
C11	H30	1.087805
C11	H31	1.093108
C12	H35	1.093056
C12	H33	1.089497
C12	H34	1.092922
C13	H36	1.093700
C13	C14	1.511763
C13	C15	1.458882
C14	C16	1.497686
C14	C17	1.332553
C15	C19	1.198979
C16	H39	1.092070
C16	H38	1.091754
C16	H37	1.087573
C17	H40	1.086843
C17	C18	1.494087
C18	H42	1.090444
C18	C20	1.528034
C18	H41	1.094109
C19	H43	1.063463
C20	H44	1.090168
C20	H45	1.090638
C20	H46	1.090276

Total SCF energy

	Value	Units
Total Energy	-851.99506862	Eh
Nuclear Repulsion	1563.56838731	Eh
Electronic Energy	-2415.56345592	Eh
One Electron Energy	-4260.08536278	Eh
Two Electron Energy	1844.52190686	Eh
Potential Energy	-1700.00524764	Eh
Kinetic Energy	848.01017902	Eh
Virial Ratio	2.00469911
Dispersion correction	-0.021160045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.40371	-6.36750	0.03621
y	11.36238	-11.32353	0.03885
z	-4.39718	3.84588	-0.55130
μ [Debye]			1.40778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99506862	Eh
Final Single Point Energy	-852.01622866
Nuclear Repulsion	1563.56838731	Eh
Dispersion correction	-0.021160045	Eh

Report data

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