Hydroprene_CONF445_gas

Title:	Hydroprene_CONF445_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351002
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_CONF445_gas
O	4.223663	-2.102750	1.372185
O	3.908766	-2.043096	-0.837501
C	-3.494299	-0.024288	0.250605
C	-2.741414	1.119666	0.936216
C	-3.013053	2.505906	0.352279
C	-2.306572	2.737082	-0.979816
C	-2.642345	4.059310	-1.671613
C	-2.823449	-1.377338	0.537970
C	-4.957664	-0.061175	0.677244
C	-2.268326	5.269392	-0.821197
C	-1.955743	4.131429	-3.031691
C	-1.497782	-1.514800	-0.131003
C	-0.333068	-1.668629	0.503231
C	0.976253	-1.779439	-0.136178
C	1.023085	-1.733223	-1.631808
C	2.044039	-1.906342	0.675488
C	3.455657	-2.020727	0.279217
C	5.630868	-2.217498	1.172981
C	6.286414	-2.278334	2.532889
H	-3.462995	0.131366	-0.834937
H	-1.663860	0.933071	0.890778
H	-3.001044	1.109826	2.000384
H	-2.683479	3.257158	1.073908
H	-4.090403	2.664514	0.231157
H	-1.222450	2.681118	-0.823128
H	-2.547630	1.919552	-1.667528
H	-3.726300	4.084520	-1.838393
H	-3.481792	-2.178089	0.182607
H	-2.722493	-1.516008	1.619115
H	-5.046862	-0.286546	1.742444
H	-5.456429	0.892700	0.502742
H	-5.513841	-0.824028	0.130187
H	-2.821638	5.302402	0.117678
H	-2.474998	6.201363	-1.350164
H	-1.202798	5.260164	-0.577779
H	-0.868833	4.111763	-2.921904
H	-2.236241	3.290356	-3.668037
H	-2.214734	5.048444	-3.563237
H	-1.515658	-1.461691	-1.216140
H	-0.339235	-1.711157	1.588960
H	0.600630	-0.792315	-1.990375
H	0.412382	-2.535470	-2.050590
H	2.028349	-1.828430	-2.022168
H	1.870184	-1.922624	1.745316
H	5.999011	-1.362489	0.600312
H	5.854878	-3.114808	0.590427
H	7.366595	-2.362481	2.414519
H	6.083540	-1.380027	3.115790
H	5.945287	-3.141439	3.104335

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	1.425859
O1	C17	1.338335
O2	C17	1.205349
C3	C8	1.537323
C3	H20	1.097091
C3	C9	1.524736
C3	C4	1.531512
C4	H21	1.094534
C4	C5	1.528539
C4	H22	1.095426
C5	H23	1.092587
C5	H24	1.095678
C5	C6	1.525462
C6	C7	1.529580
C6	H26	1.095177
C6	H25	1.096815
C7	H27	1.097000
C7	C11	1.525266
C7	C10	1.525581
C8	H29	1.094667
C8	H28	1.095856
C8	C12	1.491246
C9	H30	1.092428
C9	H32	1.091123
C9	H31	1.090456
C10	H34	1.091370
C10	H33	1.090289
C10	H35	1.093018
C11	H37	1.091338
C11	H38	1.091116
C11	H36	1.092618
C12	C13	1.335094
C12	H39	1.086583
C13	C14	1.461316
C13	H40	1.086579
C14	C15	1.497077
C14	C16	1.347246
C15	H41	1.091946
C15	H43	1.082590
C15	H42	1.091759
C16	C17	1.470639
C16	H44	1.083985
C18	C19	1.510891
C18	H46	1.093030
C18	H45	1.092941
C19	H49	1.089894
C19	H47	1.089901
C19	H48	1.089902

Total SCF energy

	Value	Units
Total Energy	-816.41333805	Eh
Nuclear Repulsion	1395.92796792	Eh
Electronic Energy	-2212.34130597	Eh
One Electron Energy	-3876.86095672	Eh
Two Electron Energy	1664.51965075	Eh
Potential Energy	-1628.88583362	Eh
Kinetic Energy	812.47249557	Eh
Virial Ratio	2.00485043
Dispersion correction	-0.019090874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.09869	20.50635	-0.59234
y	19.85949	-19.71658	0.14290
z	-2.67018	3.15492	0.48474
μ [Debye]			1.97911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41333805	Eh
Final Single Point Energy	-816.43242892
Nuclear Repulsion	1395.92796792	Eh
Dispersion correction	-0.019090874	Eh

Report data

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