Hydroprene_CONF1046_gas

Title:	Hydroprene_CONF1046_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351132
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_CONF1046_gas
O	3.938665	-1.440914	-0.376856
O	3.447367	-3.318321	0.728093
C	-3.179915	-0.181741	-0.647496
C	-2.714490	0.925218	0.304146
C	-2.309865	2.220137	-0.391497
C	-1.881055	3.300211	0.593951
C	-1.402570	4.606517	-0.042898
C	-3.212831	-1.540171	0.052536
C	-4.558291	0.126483	-1.227094
C	-2.501569	5.294814	-0.847126
C	-0.860902	5.549251	1.027087
C	-1.904279	-2.179227	0.393931
C	-0.687870	-1.769687	0.025162
C	0.566191	-2.441159	0.362849
C	0.488474	-3.712957	1.148664
C	1.704434	-1.855511	-0.058056
C	3.082999	-2.318474	0.161844
C	5.330525	-1.722996	-0.256025
C	6.086571	-0.604233	-0.934066
H	-2.475286	-0.243790	-1.485900
H	-1.871189	0.570829	0.903592
H	-3.520045	1.132048	1.018914
H	-3.137213	2.585226	-1.005377
H	-1.486457	2.014400	-1.085365
H	-2.712162	3.521352	1.274524
H	-1.078192	2.901482	1.223703
H	-0.580765	4.365188	-0.728070
H	-3.769152	-2.256066	-0.565840
H	-3.805548	-1.454896	0.972066
H	-5.311371	0.171400	-0.436686
H	-4.576466	1.081299	-1.752126
H	-4.871572	-0.639877	-1.937905
H	-2.153097	6.244381	-1.256527
H	-3.368723	5.508316	-0.217051
H	-2.844013	4.689141	-1.686510
H	-1.644504	5.826153	1.736198
H	-0.051603	5.088059	1.595279
H	-0.474090	6.470818	0.589746
H	-1.992704	-3.083090	0.988920
H	-0.587202	-0.867196	-0.569251
H	-0.106962	-4.451007	0.608116
H	-0.013132	-3.535942	2.101997
H	1.462980	-4.139618	1.349347
H	1.622991	-0.930780	-0.617416
H	5.560300	-2.686295	-0.718199
H	5.607720	-1.798677	0.798514
H	7.158322	-0.787032	-0.858425
H	5.833742	-0.534138	-1.991682
H	5.878765	0.358683	-0.468257

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	1.338833
O1	C18	1.425288
O2	C17	1.205444
C3	C8	1.528548
C3	H20	1.096938
C3	C9	1.526714
C3	C4	1.532188
C4	H21	1.093656
C4	C5	1.524617
C4	H22	1.096627
C5	C6	1.523662
C5	H24	1.096258
C5	H23	1.092997
C6	C7	1.530020
C6	H25	1.096732
C6	H26	1.095519
C7	C11	1.525457
C7	H27	1.096843
C7	C10	1.525888
C8	H29	1.097324
C8	C12	1.495744
C8	H28	1.097446
C9	H31	1.089799
C9	H30	1.092654
C9	H32	1.091194
C10	H33	1.091201
C10	H35	1.090263
C10	H34	1.092947
C11	H38	1.090952
C11	H37	1.091103
C11	H36	1.092495
C12	H39	1.085725
C12	C13	1.335427
C13	C14	1.462045
C13	H40	1.085334
C14	C16	1.347495
C14	C15	1.497002
C15	H41	1.091537
C15	H43	1.082578
C15	H42	1.091690
C16	C17	1.470759
C16	H44	1.083810
C18	H45	1.092862
C18	H46	1.092985
C18	C19	1.510952
C19	H48	1.089673
C19	H47	1.089857
C19	H49	1.089664

Total SCF energy

	Value	Units
Total Energy	-816.41269925	Eh
Nuclear Repulsion	1396.62718800	Eh
Electronic Energy	-2213.03988725	Eh
One Electron Energy	-3878.22478308	Eh
Two Electron Energy	1665.18489583	Eh
Potential Energy	-1628.87813962	Eh
Kinetic Energy	812.46544037	Eh
Virial Ratio	2.00485837
Dispersion correction	-0.018729216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.33873	17.79445	-0.54428
y	24.17622	-23.64928	0.52694
z	-2.01055	1.73730	-0.27325
μ [Debye]			2.04701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41269925	Eh
Final Single Point Energy	-816.43142847
Nuclear Repulsion	1396.627188	Eh
Dispersion correction	-0.018729216	Eh

Report data

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