Hydroprene_CONF17_gas

Title:	Hydroprene_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351097
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_CONF17_gas
O	3.858976	-1.642297	1.235456
O	3.454514	-1.719442	-0.962776
C	-4.181484	-0.335154	0.095606
C	-3.667901	1.085520	0.354531
C	-2.491241	1.540966	-0.501780
C	-2.093382	2.985897	-0.226683
C	-0.865034	3.462458	-1.004774
C	-3.250630	-1.435459	0.634025
C	-5.568800	-0.507048	0.708864
C	-0.681497	4.967496	-0.839387
C	0.402684	2.725135	-0.581311
C	-1.939711	-1.556697	-0.066126
C	-0.746906	-1.579533	0.534224
C	0.541893	-1.658286	-0.148679
C	0.528167	-1.739695	-1.643489
C	1.647896	-1.629722	0.620971
C	3.047191	-1.667925	0.170856
C	5.265581	-1.659309	1.001713
C	5.809636	-0.288217	0.657089
H	-4.274632	-0.473804	-0.989359
H	-3.405443	1.179311	1.415088
H	-4.497849	1.782782	0.195570
H	-2.749406	1.433032	-1.561464
H	-1.636535	0.888442	-0.329802
H	-2.941671	3.639331	-0.458888
H	-1.902029	3.114324	0.845726
H	-1.039431	3.258776	-2.068520
H	-3.775140	-2.393102	0.528919
H	-3.095369	-1.290677	1.707903
H	-5.972389	-1.502971	0.520092
H	-5.539083	-0.362833	1.791189
H	-6.274396	0.217797	0.301535
H	-1.560528	5.518132	-1.178271
H	0.175497	5.330818	-1.408552
H	-0.513660	5.228409	0.208211
H	1.270648	3.083885	-1.136361
H	0.605385	2.881596	0.480969
H	0.339748	1.649072	-0.745546
H	-1.994989	-1.628017	-1.148901
H	-0.710122	-1.498456	1.616971
H	1.521348	-1.807690	-2.068519
H	0.035176	-0.858951	-2.061087
H	-0.047523	-2.608495	-1.967650
H	1.518255	-1.566169	1.695025
H	5.513619	-2.379897	0.220205
H	5.696543	-2.015938	1.937113
H	6.896541	-0.336723	0.580895
H	5.425318	0.068731	-0.296536
H	5.562628	0.440874	1.428622

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	1.425995
O1	C17	1.339039
O2	C17	1.205690
C3	H20	1.097747
C3	C8	1.538524
C3	C9	1.526525
C3	C4	1.532685
C4	H21	1.096568
C4	H22	1.095562
C4	C5	1.524870
C5	H24	1.088984
C5	H23	1.096006
C5	C6	1.523744
C6	H25	1.095668
C6	H26	1.096891
C6	C7	1.530155
C7	H27	1.097022
C7	C10	1.525181
C7	C11	1.526458
C8	H28	1.096922
C8	H29	1.094661
C8	C12	1.491113
C9	H31	1.092295
C9	H30	1.091046
C9	H32	1.090497
C10	H34	1.091050
C10	H35	1.092569
C10	H33	1.091209
C11	H38	1.090342
C11	H36	1.090937
C11	H37	1.092706
C12	H39	1.086528
C12	C13	1.335562
C13	H40	1.086401
C13	C14	1.460672
C14	C15	1.497088
C14	C16	1.347746
C15	H42	1.092309
C15	H41	1.082443
C15	H43	1.091473
C16	H44	1.083715
C16	C17	1.470405
C18	H45	1.091570
C18	H46	1.089902
C18	C19	1.514812
C19	H48	1.088353
C19	H49	1.089885
C19	H47	1.090652

Total SCF energy

	Value	Units
Total Energy	-816.41175926	Eh
Nuclear Repulsion	1448.96180838	Eh
Electronic Energy	-2265.37356764	Eh
One Electron Energy	-3983.02916869	Eh
Two Electron Energy	1717.65560105	Eh
Potential Energy	-1628.89162757	Eh
Kinetic Energy	812.47986830	Eh
Virial Ratio	2.00483937
Dispersion correction	-0.020931363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.23898	15.65569	-0.58329
y	17.98834	-17.87512	0.11322
z	-1.77742	2.15151	0.37409
μ [Debye]			1.78466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41175926	Eh
Final Single Point Energy	-816.43269063
Nuclear Repulsion	1448.96180838	Eh
Dispersion correction	-0.020931363	Eh

Report data

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