Hydroprene_CONF254_gas

Title:	Hydroprene_CONF254_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351064
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H30O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Hydroprene_CONF254_gas
O	4.815838	-2.848608	1.654793
O	4.067749	-3.766871	-0.242763
C	-2.238003	0.786080	-0.084269
C	-3.125843	2.023704	0.069052
C	-3.262528	2.871885	-1.190071
C	-4.063262	4.156520	-0.989824
C	-5.498230	3.985799	-0.485963
C	-0.757683	1.167310	-0.239354
C	-2.427799	-0.161496	1.094954
C	-6.161269	5.350640	-0.330724
C	-6.325694	3.090311	-1.401255
C	0.109461	0.004706	-0.584608
C	1.138484	-0.422802	0.150622
C	1.995206	-1.563734	-0.163320
C	1.690708	-2.338615	-1.407066
C	2.995726	-1.831396	0.698444
C	3.982174	-2.918169	0.609259
C	5.849136	-3.826131	1.751685
C	7.055071	-3.477569	0.903542
H	-2.548580	0.261022	-0.997244
H	-2.742921	2.640982	0.891143
H	-4.119396	1.692769	0.387245
H	-3.712638	2.267796	-1.983994
H	-2.273409	3.152782	-1.562276
H	-3.522011	4.802495	-0.289921
H	-4.091131	4.702901	-1.939356
H	-5.465498	3.520311	0.505535
H	-0.406452	1.639938	0.683542
H	-0.656682	1.917307	-1.030480
H	-3.467242	-0.481507	1.178516
H	-1.811396	-1.055845	1.002574
H	-2.157142	0.326887	2.034125
H	-7.172667	5.260412	0.068253
H	-6.232149	5.863581	-1.292733
H	-5.596600	5.995401	0.344684
H	-5.928799	2.075872	-1.456558
H	-7.356186	3.014835	-1.051046
H	-6.353211	3.489434	-2.418222
H	-0.147128	-0.513696	-1.504432
H	1.372278	0.110133	1.068105
H	0.669848	-2.723121	-1.368155
H	2.365437	-3.171733	-1.556158
H	1.750772	-1.685130	-2.279492
H	3.106782	-1.188276	1.563591
H	5.465534	-4.813631	1.488603
H	6.118312	-3.839930	2.807874
H	6.820051	-3.506298	-0.158847
H	7.439589	-2.488099	1.150321
H	7.851131	-4.199814	1.088487

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	C18	1.425708
O1	C17	1.339020
O2	C17	1.205637
C3	C4	1.530843
C3	H20	1.098029
C3	C9	1.524628
C3	C8	1.536468
C4	H21	1.097039
C4	H22	1.094492
C4	C5	1.524298
C5	H23	1.094457
C5	C6	1.526945
C5	H24	1.093525
C6	C7	1.530410
C6	H26	1.095865
C6	H25	1.095491
C7	C11	1.524584
C7	H27	1.095819
C7	C10	1.525290
C8	H29	1.094795
C8	C12	1.490901
C8	H28	1.094750
C9	H31	1.090113
C9	H32	1.092619
C9	H30	1.090794
C10	H35	1.091212
C10	H33	1.090986
C10	H34	1.092517
C11	H38	1.092830
C11	H37	1.090989
C11	H36	1.090720
C12	H39	1.086579
C12	C13	1.334996
C13	C14	1.460910
C13	H40	1.086487
C14	C15	1.496684
C14	C16	1.347338
C15	H43	1.091686
C15	H41	1.091565
C15	H42	1.082392
C16	H44	1.083705
C16	C17	1.470411
C18	H46	1.090037
C18	H45	1.091567
C18	C19	1.514966
C19	H49	1.090667
C19	H47	1.088453
C19	H48	1.089865

Total SCF energy

	Value	Units
Total Energy	-816.41314770	Eh
Nuclear Repulsion	1357.05379947	Eh
Electronic Energy	-2173.46694717	Eh
One Electron Energy	-3799.07323299	Eh
Two Electron Energy	1625.60628582	Eh
Potential Energy	-1628.89635388	Eh
Kinetic Energy	812.48320618	Eh
Virial Ratio	2.00483695
Dispersion correction	-0.019076326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.68800	30.29713	-0.39088
y	21.51719	-20.90379	0.61340
z	-4.18441	4.42601	0.24160
μ [Debye]			1.94811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4131477	Eh
Final Single Point Energy	-816.43222402
Nuclear Repulsion	1357.05379947	Eh
Dispersion correction	-0.019076326	Eh

Report data

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