Hydroprene_CONF542_gas

Title:	Hydroprene_CONF542_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350980
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_CONF542_gas
O	4.193201	-2.590044	1.520447
O	3.985916	-2.297995	-0.688198
C	-3.355860	0.105046	0.156882
C	-2.562479	1.230161	0.827391
C	-2.826418	2.631700	0.276576
C	-2.217953	2.848248	-1.106428
C	-2.426376	4.237909	-1.719265
C	-2.739930	-1.266974	0.475424
C	-4.823455	0.129857	0.569492
C	-3.895833	4.530340	-2.007614
C	-1.805144	5.347487	-0.875903
C	-1.398491	-1.457875	-0.147855
C	-0.270848	-1.711075	0.520952
C	1.050879	-1.888285	-0.077186
C	1.158340	-1.771561	-1.565660
C	2.074697	-2.139197	0.762196
C	3.488980	-2.338654	0.409539
C	5.599107	-2.789605	1.392815
C	6.360643	-1.481149	1.344415
H	-3.309076	0.236851	-0.930955
H	-1.491025	1.023229	0.742561
H	-2.784800	1.211320	1.900071
H	-2.403991	3.358389	0.975289
H	-3.901720	2.831234	0.256003
H	-1.142087	2.650131	-1.045511
H	-2.616939	2.105444	-1.804848
H	-1.902081	4.228819	-2.681521
H	-3.413776	-2.046600	0.102050
H	-2.680369	-1.403144	1.559947
H	-4.929734	-0.047336	1.642227
H	-5.292834	1.088512	0.347585
H	-5.396314	-0.639545	0.049475
H	-4.008772	5.468761	-2.552630
H	-4.479973	4.620187	-1.089902
H	-4.348982	3.742739	-2.612314
H	-2.328137	5.476635	0.073350
H	-0.757450	5.140224	-0.650821
H	-1.846055	6.304878	-1.397330
H	-1.371225	-1.367405	-1.230261
H	-0.320234	-1.794048	1.603150
H	0.515392	-2.511517	-2.045908
H	2.170067	-1.912116	-1.923912
H	0.809919	-0.789308	-1.890965
H	1.858570	-2.201861	1.822376
H	5.821018	-3.398104	0.514490
H	5.879420	-3.360343	2.278111
H	7.432440	-1.683099	1.339779
H	6.126082	-0.912738	0.446060
H	6.142269	-0.863471	2.215483

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	1.425723
O1	C17	1.339119
O2	C17	1.205664
C3	C8	1.537296
C3	H20	1.096791
C3	C9	1.524696
C3	C4	1.531313
C4	C5	1.528847
C4	H22	1.095639
C4	H21	1.094546
C5	H23	1.093033
C5	H24	1.093852
C5	C6	1.526376
C6	C7	1.533025
C6	H26	1.094869
C6	H25	1.095650
C7	C11	1.525894
C7	C10	1.525767
C7	H27	1.095858
C8	H29	1.094660
C8	H28	1.096035
C8	C12	1.491435
C9	H30	1.092453
C9	H32	1.091130
C9	H31	1.090220
C10	H33	1.091069
C10	H35	1.091477
C10	H34	1.091553
C11	H37	1.091459
C11	H38	1.090943
C11	H36	1.091459
C12	H39	1.086522
C12	C13	1.335287
C13	C14	1.461552
C13	H40	1.086497
C14	C15	1.496906
C14	C16	1.347487
C15	H43	1.091807
C15	H42	1.082447
C15	H41	1.091584
C16	H44	1.083799
C16	C17	1.471172
C18	H46	1.089985
C18	H45	1.091316
C18	C19	1.514707
C19	H48	1.088647
C19	H49	1.089942
C19	H47	1.090667

Total SCF energy

	Value	Units
Total Energy	-816.41158858	Eh
Nuclear Repulsion	1397.94608049	Eh
Electronic Energy	-2214.35766907	Eh
One Electron Energy	-3880.93289846	Eh
Two Electron Energy	1666.57522939	Eh
Potential Energy	-1628.88377296	Eh
Kinetic Energy	812.47218439	Eh
Virial Ratio	2.00484866
Dispersion correction	-0.019644024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.73967	22.19662	-0.54305
y	23.26316	-23.06830	0.19487
z	-3.74214	4.10521	0.36306
μ [Debye]			1.73270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41158858	Eh
Final Single Point Energy	-816.4312326
Nuclear Repulsion	1397.94608049	Eh
Dispersion correction	-0.019644024	Eh

Report data

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