Hydroprene_CONF1003_gas

Title:	Hydroprene_CONF1003_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351135
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_CONF1003_gas
O	4.538969	-1.678960	0.957030
O	3.755340	-3.338216	-0.322466
C	-2.917156	0.415181	-0.298236
C	-3.996527	1.330315	0.284376
C	-4.428010	2.493257	-0.608137
C	-3.297020	3.411886	-1.068499
C	-2.441156	4.022924	0.043568
C	-2.486292	-0.609752	0.764977
C	-3.375534	-0.263513	-1.583656
C	-1.315774	4.859499	-0.557241
C	-3.269377	4.859018	1.012954
C	-1.365944	-1.491282	0.319214
C	-0.090602	-1.300274	0.666528
C	1.046462	-2.104739	0.225252
C	0.765779	-3.264475	-0.678552
C	2.264133	-1.731594	0.665249
C	3.556668	-2.361421	0.355600
C	5.881201	-2.110448	0.742832
C	6.445846	-1.591837	-0.563895
H	-2.031525	1.017915	-0.529793
H	-3.642384	1.725728	1.242267
H	-4.878473	0.726296	0.525260
H	-5.180083	3.076985	-0.070220
H	-4.944848	2.110227	-1.492218
H	-2.641459	2.866654	-1.755863
H	-3.728753	4.225267	-1.662484
H	-1.977892	3.207645	0.611833
H	-3.352271	-1.223897	1.035835
H	-2.189909	-0.072466	1.670238
H	-4.247238	-0.897776	-1.403794
H	-3.651145	0.464226	-2.347079
H	-2.591430	-0.887873	-2.013151
H	-1.715010	5.697699	-1.132958
H	-0.690762	4.267620	-1.227954
H	-0.668126	5.272563	0.217672
H	-4.031004	4.268582	1.523819
H	-2.639312	5.308104	1.782287
H	-3.778653	5.672375	0.490194
H	-1.623603	-2.310220	-0.344276
H	0.142658	-0.475222	1.334513
H	0.082686	-3.961727	-0.189929
H	1.662095	-3.802618	-0.959408
H	0.270198	-2.919558	-1.588133
H	2.325878	-0.866894	1.315679
H	5.944635	-3.199123	0.786484
H	6.440313	-1.706062	1.586595
H	5.932795	-2.021617	-1.422338
H	6.374252	-0.505809	-0.621560
H	7.500403	-1.860337	-0.637964

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	1.338800
O1	C18	1.426061
O2	C17	1.205559
C3	C4	1.530343
C3	H20	1.096015
C3	C9	1.524152
C3	C8	1.538361
C4	H21	1.095136
C4	H22	1.095761
C4	C5	1.528133
C5	H24	1.093358
C5	H23	1.093484
C5	C6	1.528055
C6	C7	1.530544
C6	H26	1.095810
C6	H25	1.095220
C7	C11	1.524701
C7	H27	1.096457
C7	C10	1.525554
C8	H28	1.095654
C8	H29	1.093625
C8	C12	1.493646
C9	H31	1.090129
C9	H30	1.092935
C9	H32	1.090463
C10	H33	1.092437
C10	H35	1.091128
C10	H34	1.091245
C11	H37	1.091116
C11	H38	1.092790
C11	H36	1.090722
C12	C13	1.335518
C12	H39	1.085019
C13	H40	1.086888
C13	C14	1.461097
C14	C16	1.347426
C14	C15	1.496874
C15	H42	1.082525
C15	H43	1.091744
C15	H41	1.091572
C16	H44	1.083779
C16	C17	1.470786
C18	H45	1.091395
C18	H46	1.089986
C18	C19	1.515030
C19	H48	1.089912
C19	H49	1.090719
C19	H47	1.088511

Total SCF energy

	Value	Units
Total Energy	-816.41165993	Eh
Nuclear Repulsion	1400.37841746	Eh
Electronic Energy	-2216.79007739	Eh
One Electron Energy	-3885.69769384	Eh
Two Electron Energy	1668.90761645	Eh
Potential Energy	-1628.88449916	Eh
Kinetic Energy	812.47283923	Eh
Virial Ratio	2.00484794
Dispersion correction	-0.020017698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.01476	21.55212	-0.46264
y	21.90881	-21.31302	0.59579
z	-5.09934	5.25988	0.16054
μ [Debye]			1.96027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41165993	Eh
Final Single Point Energy	-816.43167763
Nuclear Repulsion	1400.37841746	Eh
Dispersion correction	-0.020017698	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License