Hydroprene_CONF377_gas

Title:	Hydroprene_CONF377_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351021
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_CONF377_gas
O	4.048686	-1.218969	0.732775
O	3.454685	-2.748579	-0.780514
C	-3.941047	-0.455776	-0.249882
C	-3.164331	0.628219	-1.004218
C	-2.627157	1.772979	-0.152414
C	-1.809232	2.763006	-0.973992
C	-1.184365	3.904659	-0.170036
C	-3.079702	-1.178132	0.799268
C	-5.216919	0.078576	0.392373
C	-0.220822	4.704410	-1.040447
C	-2.237140	4.825052	0.440014
C	-1.847181	-1.784037	0.219727
C	-0.601792	-1.458337	0.574684
C	0.620497	-2.017634	0.002445
C	0.472580	-3.062138	-1.059108
C	1.790733	-1.542142	0.471220
C	3.144802	-1.929537	0.047706
C	5.423658	-1.461772	0.444533
C	6.247954	-0.556908	1.330398
H	-4.237155	-1.204217	-0.995085
H	-3.813892	1.039693	-1.783966
H	-2.326500	0.161903	-1.531960
H	-1.993164	1.379834	0.649133
H	-3.456146	2.288567	0.339323
H	-1.009913	2.212773	-1.482426
H	-2.434133	3.186176	-1.769775
H	-0.606248	3.459369	0.648942
H	-3.687433	-1.969026	1.253053
H	-2.817419	-0.493201	1.610221
H	-5.001673	0.785331	1.195465
H	-5.842988	0.591659	-0.339087
H	-5.809823	-0.729722	0.823343
H	0.262764	5.501521	-0.473669
H	-0.744573	5.169272	-1.879039
H	0.564904	4.070415	-1.454216
H	-2.852681	5.280794	-0.339491
H	-2.904642	4.298243	1.122196
H	-1.772499	5.634624	1.004862
H	-2.007905	-2.526409	-0.557266
H	-0.465591	-0.708848	1.349739
H	-0.091903	-2.661403	-1.903249
H	-0.094190	-3.911064	-0.672272
H	1.424804	-3.424001	-1.425356
H	1.758070	-0.782474	1.243545
H	5.625606	-1.264181	-0.611271
H	5.665208	-2.512095	0.626009
H	7.307601	-0.718478	1.133175
H	6.029949	0.494066	1.142538
H	6.070048	-0.760092	2.386042

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	1.338369
O1	C18	1.425687
O2	C17	1.205324
C3	C4	1.532108
C3	H20	1.096892
C3	C9	1.525081
C3	C8	1.537670
C4	H22	1.094497
C4	C5	1.524664
C4	H21	1.095101
C5	H24	1.093096
C5	H23	1.094983
C5	C6	1.524515
C6	H25	1.095524
C6	H26	1.096743
C6	C7	1.529763
C7	C11	1.525654
C7	C10	1.525002
C7	H27	1.096917
C8	C12	1.490670
C8	H28	1.095797
C8	H29	1.093420
C9	H30	1.091233
C9	H32	1.091153
C9	H31	1.090986
C10	H33	1.091091
C10	H35	1.091109
C10	H34	1.092542
C11	H38	1.091032
C11	H37	1.090165
C11	H36	1.092804
C12	H39	1.086585
C12	C13	1.335316
C13	C14	1.460911
C13	H40	1.086736
C14	C16	1.347329
C14	C15	1.496584
C15	H43	1.082503
C15	H41	1.091698
C15	H42	1.091579
C16	C17	1.470694
C16	H44	1.083812
C18	H46	1.092913
C18	H45	1.092953
C18	C19	1.510960
C19	H47	1.089887
C19	H48	1.089662
C19	H49	1.089641

Total SCF energy

	Value	Units
Total Energy	-816.41385682	Eh
Nuclear Repulsion	1418.00236505	Eh
Electronic Energy	-2234.41622187	Eh
One Electron Energy	-3920.99981957	Eh
Two Electron Energy	1686.58359770	Eh
Potential Energy	-1628.89363209	Eh
Kinetic Energy	812.47977527	Eh
Virial Ratio	2.00484207
Dispersion correction	-0.019563907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.14869	17.64280	-0.50589
y	20.75324	-20.34323	0.41001
z	-0.58597	0.93283	0.34686
μ [Debye]			1.87533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41385682	Eh
Final Single Point Energy	-816.43342073
Nuclear Repulsion	1418.00236505	Eh
Dispersion correction	-0.019563907	Eh

Report data

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