Hydroprene_CONF237_gas

Title:	Hydroprene_CONF237_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351068
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_CONF237_gas
O	3.967040	-3.534584	1.053845
O	4.376612	-1.535495	0.137749
C	-3.162785	-0.039893	0.751907
C	-2.921173	1.467063	0.648072
C	-3.338423	2.098892	-0.674559
C	-3.207367	3.617632	-0.661075
C	-3.688865	4.320803	-1.931321
C	-2.473064	-0.849202	-0.363737
C	-2.751502	-0.552362	2.127009
C	-3.671231	5.833849	-1.738891
C	-2.866336	3.932227	-3.155763
C	-0.998594	-0.629739	-0.438508
C	-0.084192	-1.520155	-0.045267
C	1.364079	-1.328502	-0.078025
C	1.879160	-0.035995	-0.629668
C	2.123630	-2.333480	0.400296
C	3.590771	-2.377331	0.494107
C	5.360146	-3.748466	1.269546
C	5.852553	-3.080985	2.537625
H	-4.239563	-0.210917	0.635135
H	-1.864380	1.684447	0.841038
H	-3.470509	1.954101	1.460658
H	-4.376678	1.826257	-0.896362
H	-2.737671	1.685238	-1.489599
H	-3.772248	4.009739	0.191703
H	-2.161419	3.891500	-0.476781
H	-4.727510	4.016099	-2.109053
H	-2.923326	-0.591320	-1.326953
H	-2.681737	-1.910489	-0.204236
H	-3.284149	-0.022884	2.918323
H	-2.969599	-1.615771	2.239428
H	-1.682680	-0.415493	2.298842
H	-4.046802	6.353213	-2.621797
H	-2.656300	6.193285	-1.554091
H	-4.287270	6.137030	-0.890870
H	-3.214802	4.458418	-4.045770
H	-1.813457	4.188768	-3.014932
H	-2.920670	2.865025	-3.371755
H	-0.674603	0.331009	-0.827040
H	-0.428777	-2.475381	0.341416
H	1.483018	0.802081	-0.052689
H	1.534377	0.095525	-1.656979
H	2.960091	0.022272	-0.620339
H	1.619695	-3.217305	0.773695
H	5.937000	-3.410729	0.406837
H	5.466395	-4.830698	1.342964
H	6.896505	-3.346548	2.708163
H	5.793331	-1.996140	2.469875
H	5.279741	-3.408610	3.405076

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	1.425839
O1	C17	1.339447
O2	C17	1.205498
C3	C4	1.529730
C3	C9	1.524035
C3	H20	1.096511
C3	C8	1.541220
C4	C5	1.524027
C4	H22	1.095113
C4	H21	1.096040
C5	C6	1.524444
C5	H24	1.093756
C5	H23	1.096129
C6	H26	1.096802
C6	C7	1.529645
C6	H25	1.095476
C7	C10	1.525336
C7	H27	1.096912
C7	C11	1.525386
C8	H29	1.093305
C8	H28	1.094086
C8	C12	1.492587
C9	H31	1.091349
C9	H30	1.090980
C9	H32	1.091165
C10	H34	1.092442
C10	H35	1.091129
C10	H33	1.091016
C11	H36	1.091063
C11	H38	1.090195
C11	H37	1.092795
C12	C13	1.335519
C12	H39	1.085801
C13	C14	1.461264
C13	H40	1.086609
C14	C15	1.496727
C14	C16	1.347475
C15	H42	1.091577
C15	H43	1.082540
C15	H41	1.091881
C16	C17	1.470791
C16	H44	1.083755
C18	H46	1.089911
C18	C19	1.515262
C18	H45	1.091372
C19	H48	1.088571
C19	H47	1.090616
C19	H49	1.089919

Total SCF energy

	Value	Units
Total Energy	-816.41328309	Eh
Nuclear Repulsion	1391.10847333	Eh
Electronic Energy	-2207.52175642	Eh
One Electron Energy	-3867.18433129	Eh
Two Electron Energy	1659.66257487	Eh
Potential Energy	-1628.89003285	Eh
Kinetic Energy	812.47674976	Eh
Virial Ratio	2.00484510
Dispersion correction	-0.019527646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.49835	21.72295	-0.77540
y	21.61652	-21.73011	-0.11359
z	-2.70770	2.88894	0.18124
μ [Debye]			2.04451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41328309	Eh
Final Single Point Energy	-816.43281074
Nuclear Repulsion	1391.10847333	Eh
Dispersion correction	-0.019527646	Eh

Report data

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