Hydroprene_CONF220_gas

Title:	Hydroprene_CONF220_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351074
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_CONF220_gas
O	4.368444	-2.225591	1.226473
O	3.851673	-2.644856	-0.903901
C	-3.442038	-0.129591	0.163803
C	-2.595864	1.143346	0.207267
C	-3.153352	2.305094	-0.606837
C	-2.207270	3.500532	-0.632662
C	-2.634286	4.639261	-1.559560
C	-2.698976	-1.306276	0.816532
C	-4.803934	0.057638	0.823044
C	-3.953995	5.272606	-1.130533
C	-1.539992	5.698033	-1.640466
C	-1.444413	-1.672818	0.098300
C	-0.226110	-1.690756	0.644412
C	1.012569	-2.032215	-0.051437
C	0.921044	-2.351164	-1.511230
C	2.146278	-2.028299	0.676820
C	3.506226	-2.335496	0.208617
C	5.741421	-2.489515	0.947144
C	6.515041	-2.329598	2.234667
H	-3.608473	-0.388223	-0.890294
H	-1.589664	0.914799	-0.157366
H	-2.469361	1.453228	1.251949
H	-4.125521	2.608786	-0.210510
H	-3.335494	1.968360	-1.634178
H	-2.083590	3.892198	0.384192
H	-1.214745	3.153760	-0.940582
H	-2.770180	4.217855	-2.563236
H	-3.366528	-2.175554	0.825182
H	-2.482644	-1.071728	1.863648
H	-4.694531	0.335757	1.873935
H	-5.389815	0.836841	0.336076
H	-5.392240	-0.860527	0.784574
H	-4.230283	6.093883	-1.793609
H	-3.879711	5.678491	-0.118634
H	-4.778492	4.559388	-1.140495
H	-1.365556	6.156338	-0.664203
H	-0.593900	5.270898	-1.976749
H	-1.807453	6.496678	-2.334080
H	-1.566327	-1.928539	-0.950843
H	-0.127217	-1.430190	1.694560
H	0.481197	-1.510020	-2.050449
H	0.262459	-3.207763	-1.667458
H	1.884017	-2.575709	-1.951587
H	2.074711	-1.775662	1.728365
H	6.107133	-1.798585	0.183258
H	5.855325	-3.499893	0.546712
H	7.571508	-2.525918	2.052427
H	6.427150	-1.319104	2.632847
H	6.172358	-3.028920	2.996829

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	1.425744
O1	C17	1.338480
O2	C17	1.205294
C3	C8	1.537135
C3	C4	1.529140
C3	H20	1.098049
C3	C9	1.524603
C4	H21	1.094363
C4	H22	1.096991
C4	C5	1.524210
C5	H24	1.096355
C5	C6	1.524733
C5	H23	1.092894
C6	H25	1.096673
C6	C7	1.529113
C6	H26	1.095523
C7	C10	1.525392
C7	H27	1.097003
C7	C11	1.524803
C8	H28	1.096059
C8	H29	1.094653
C8	C12	1.491355
C9	H30	1.092562
C9	H31	1.089748
C9	H32	1.091151
C10	H34	1.092795
C10	H33	1.091101
C10	H35	1.090218
C11	H36	1.092502
C11	H37	1.091156
C11	H38	1.091086
C12	H39	1.086719
C12	C13	1.335224
C13	H40	1.086501
C13	C14	1.461207
C14	C16	1.347468
C14	C15	1.497031
C15	H43	1.082429
C15	H42	1.091743
C15	H41	1.091671
C16	H44	1.083833
C16	C17	1.470729
C18	H46	1.092787
C18	C19	1.510555
C18	H45	1.093001
C19	H49	1.089667
C19	H47	1.089897
C19	H48	1.089665

Total SCF energy

	Value	Units
Total Energy	-816.41493006	Eh
Nuclear Repulsion	1372.21303826	Eh
Electronic Energy	-2188.62796831	Eh
One Electron Energy	-3829.42959401	Eh
Two Electron Energy	1640.80162570	Eh
Potential Energy	-1628.89353535	Eh
Kinetic Energy	812.47860529	Eh
Virial Ratio	2.00484483
Dispersion correction	-0.018399184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.52309	21.99160	-0.53149
y	23.17683	-22.94379	0.23304
z	-1.71600	2.15776	0.44176
μ [Debye]			1.85384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41493006	Eh
Final Single Point Energy	-816.43332924
Nuclear Repulsion	1372.21303826	Eh
Dispersion correction	-0.018399184	Eh

Report data

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