Hydroprene_CONF569_gas

Title:	Hydroprene_CONF569_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350974
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_CONF569_gas
O	4.133798	-3.624468	0.684648
O	4.501533	-1.567058	-0.112656
C	-3.159813	-0.468268	-0.145716
C	-3.007798	0.717036	-1.105003
C	-3.234166	2.095878	-0.494195
C	-3.101580	3.211500	-1.524286
C	-3.192551	4.627373	-0.953111
C	-2.203409	-0.407394	1.057977
C	-4.596780	-0.635669	0.339032
C	-2.916905	5.658739	-2.042430
C	-4.540494	4.897464	-0.291914
C	-0.767754	-0.263659	0.676035
C	0.139657	-1.236412	0.794560
C	1.548434	-1.142356	0.417550
C	2.022508	0.146505	-0.177568
C	2.312991	-2.230485	0.634328
C	3.747772	-2.387038	0.348939
C	5.501006	-3.977336	0.486935
C	6.390045	-3.502287	1.617747
H	-2.894516	-1.366367	-0.714528
H	-3.710332	0.577096	-1.933348
H	-2.013265	0.686555	-1.561775
H	-2.515055	2.274360	0.313055
H	-4.223083	2.135698	-0.030709
H	-2.140521	3.102593	-2.039183
H	-3.869164	3.087272	-2.297700
H	-2.413390	4.729087	-0.187667
H	-2.335943	-1.314215	1.654293
H	-2.492900	0.427609	1.705208
H	-4.916096	0.199476	0.964824
H	-5.291039	-0.703565	-0.499901
H	-4.709333	-1.544677	0.931885
H	-1.941796	5.501396	-2.506174
H	-2.932609	6.674456	-1.644523
H	-3.669807	5.603543	-2.832086
H	-5.357872	4.757325	-1.003704
H	-4.724992	4.238922	0.556751
H	-4.599201	5.922662	0.076749
H	-0.470470	0.697349	0.267299
H	-0.177649	-2.188308	1.211882
H	1.868338	0.964612	0.528628
H	1.439915	0.383546	-1.069939
H	3.070520	0.121930	-0.447824
H	1.840974	-3.103883	1.068936
H	5.858840	-3.595791	-0.471138
H	5.500137	-5.066182	0.436188
H	6.445852	-2.415932	1.655587
H	6.034299	-3.868269	2.580765
H	7.401300	-3.883176	1.470029

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	C17	1.339011
O1	C18	1.425785
O2	C17	1.205650
C3	C8	1.538600
C3	C4	1.532412
C3	H20	1.095679
C3	C9	1.525738
C4	H21	1.095122
C4	C5	1.524970
C4	H22	1.094836
C5	H23	1.095732
C5	H24	1.092869
C5	C6	1.524231
C6	H26	1.096716
C6	C7	1.529449
C6	H25	1.095725
C7	C11	1.525477
C7	H27	1.096970
C7	C10	1.525225
C8	C12	1.492530
C8	H29	1.095419
C8	H28	1.093381
C9	H30	1.091350
C9	H32	1.091072
C9	H31	1.091061
C10	H34	1.090989
C10	H35	1.092458
C10	H33	1.091170
C11	H36	1.092882
C11	H38	1.091050
C11	H37	1.089931
C12	C13	1.335549
C12	H39	1.085808
C13	C14	1.461381
C13	H40	1.086714
C14	C15	1.496688
C14	C16	1.347429
C15	H41	1.091687
C15	H42	1.091755
C15	H43	1.082576
C16	H44	1.083747
C16	C17	1.471242
C18	H46	1.090028
C18	H45	1.091570
C18	C19	1.514859
C19	H47	1.088445
C19	H49	1.090657
C19	H48	1.089909

Total SCF energy

	Value	Units
Total Energy	-816.41271655	Eh
Nuclear Repulsion	1380.14670869	Eh
Electronic Energy	-2196.55942524	Eh
One Electron Energy	-3845.23296739	Eh
Two Electron Energy	1648.67354215	Eh
Potential Energy	-1628.88597687	Eh
Kinetic Energy	812.47326033	Eh
Virial Ratio	2.00484872
Dispersion correction	-0.019208292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.20957	25.53379	-0.67577
y	21.37990	-21.53642	-0.15652
z	-3.67568	3.87896	0.20327
μ [Debye]			1.83730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41271655	Eh
Final Single Point Energy	-816.43192484
Nuclear Repulsion	1380.14670869	Eh
Dispersion correction	-0.019208292	Eh

Report data

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