Hydroprene_CONF563_gas

Title:	Hydroprene_CONF563_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350975
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_CONF563_gas
O	3.973206	-1.033131	0.546061
O	3.340443	-2.550860	-0.964046
C	-4.051071	-0.371960	-0.117537
C	-3.294146	0.636592	-0.986813
C	-2.598768	1.768254	-0.237405
C	-1.761953	2.632957	-1.174598
C	-0.942073	3.740881	-0.505546
C	-3.138398	-1.071878	0.904103
C	-5.250611	0.249800	0.587796
C	-1.821065	4.769280	0.198828
C	0.116729	3.183900	0.442754
C	-1.929195	-1.679846	0.278804
C	-0.673569	-1.330179	0.569139
C	0.530213	-1.870147	-0.057040
C	0.352195	-2.913671	-1.114781
C	1.711551	-1.375256	0.361167
C	3.052754	-1.743763	-0.116289
C	5.339988	-1.258928	0.210023
C	6.184941	-0.380115	1.102534
H	-4.431599	-1.146136	-0.794919
H	-3.992967	1.062685	-1.714462
H	-2.544398	0.100538	-1.577444
H	-1.952124	1.349438	0.537594
H	-3.338873	2.384066	0.281259
H	-1.076613	1.982092	-1.728150
H	-2.419102	3.083574	-1.926459
H	-0.413259	4.260899	-1.312267
H	-3.720994	-1.854329	1.402819
H	-2.841193	-0.369557	1.687723
H	-5.824450	-0.502916	1.130934
H	-4.944601	1.008264	1.310228
H	-5.925173	0.726420	-0.124990
H	-1.227573	5.608065	0.565860
H	-2.336187	4.338977	1.059680
H	-2.580786	5.173284	-0.472811
H	0.770274	3.977058	0.809042
H	-0.330925	2.708937	1.317866
H	0.745053	2.440383	-0.051324
H	-2.116839	-2.434230	-0.480450
H	-0.512808	-0.569168	1.328209
H	1.293175	-3.266623	-1.517262
H	-0.245544	-2.513871	-1.936348
H	-0.194210	-3.767998	-0.711137
H	1.699335	-0.616739	1.135463
H	5.509723	-1.023967	-0.843870
H	5.592263	-2.313209	0.348208
H	7.239350	-0.527689	0.869690
H	5.955712	0.675411	0.958711
H	6.038557	-0.621774	2.154969

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	1.425482
O1	C17	1.338259
O2	C17	1.205347
C3	C4	1.531585
C3	H20	1.096812
C3	C9	1.524131
C3	C8	1.538378
C4	H22	1.094678
C4	C5	1.525065
C4	H21	1.095162
C5	H23	1.092785
C5	H24	1.093614
C5	C6	1.525222
C6	C7	1.532100
C6	H26	1.095534
C6	H25	1.095325
C7	H27	1.095838
C7	C11	1.526618
C7	C10	1.525246
C8	C12	1.490904
C8	H28	1.095612
C8	H29	1.093456
C9	H31	1.091246
C9	H30	1.091271
C9	H32	1.090992
C10	H33	1.091103
C10	H34	1.091594
C10	H35	1.091556
C11	H38	1.091660
C11	H36	1.091049
C11	H37	1.091698
C12	H39	1.086633
C12	C13	1.335349
C13	C14	1.460396
C13	H40	1.086816
C14	C16	1.347358
C14	C15	1.496479
C15	H41	1.082594
C15	H42	1.091835
C15	H43	1.091495
C16	C17	1.470574
C16	H44	1.083989
C18	H45	1.093027
C18	H46	1.092816
C18	C19	1.510905
C19	H48	1.089663
C19	H49	1.089700
C19	H47	1.089850

Total SCF energy

	Value	Units
Total Energy	-816.41219905	Eh
Nuclear Repulsion	1446.44210166	Eh
Electronic Energy	-2262.85430071	Eh
One Electron Energy	-3977.91886674	Eh
Two Electron Energy	1715.06456603	Eh
Potential Energy	-1628.89645713	Eh
Kinetic Energy	812.48425808	Eh
Virial Ratio	2.00483448
Dispersion correction	-0.020909638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.95925	16.46993	-0.48932
y	18.31078	-17.87065	0.44013
z	1.68160	-1.36854	0.31306
μ [Debye]			1.85247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41219905	Eh
Final Single Point Energy	-816.43310869
Nuclear Repulsion	1446.44210166	Eh
Dispersion correction	-0.020909638	Eh

Report data

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