Hydroprene_CONF293_gas

Title:	Hydroprene_CONF293_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351052
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_CONF293_gas
O	4.356506	-3.869413	-0.213681
O	4.706306	-2.288881	1.329740
C	-2.256453	0.833561	-0.240585
C	-3.765081	0.906356	-0.488168
C	-4.286124	2.211504	-1.085572
C	-4.000394	3.442041	-0.233004
C	-4.568611	4.751478	-0.784551
C	-1.905462	-0.526680	0.383996
C	-1.453012	1.075348	-1.512553
C	-6.093752	4.749630	-0.827361
C	-4.066155	5.934291	0.037053
C	-0.494785	-0.610895	0.860241
C	0.408171	-1.487219	0.413687
C	1.795757	-1.588310	0.859926
C	2.260545	-0.631271	1.912566
C	2.553956	-2.541739	0.283955
C	3.968620	-2.841334	0.552222
C	5.708359	-4.309027	-0.104687
C	6.654255	-3.464514	-0.933312
H	-1.985941	1.606101	0.489368
H	-4.284377	0.723352	0.459078
H	-4.048981	0.080010	-1.149546
H	-5.364372	2.102181	-1.227158
H	-3.872174	2.360340	-2.087827
H	-4.391267	3.283055	0.779893
H	-2.917888	3.559859	-0.119286
H	-4.199251	4.872009	-1.810351
H	-2.110315	-1.324836	-0.336643
H	-2.574280	-0.699025	1.235134
H	-1.615570	2.077062	-1.910923
H	-0.382660	0.964975	-1.337705
H	-1.733601	0.361674	-2.291340
H	-6.477268	5.704141	-1.190897
H	-6.509563	4.587897	0.170305
H	-6.492293	3.973624	-1.480906
H	-4.406348	5.862986	1.072898
H	-2.975992	5.979106	0.051210
H	-4.430292	6.881933	-0.362492
H	-0.212640	0.112929	1.619875
H	0.102192	-2.196615	-0.350187
H	3.298173	-0.780043	2.183006
H	1.650702	-0.738217	2.811552
H	2.138082	0.396850	1.566491
H	2.093622	-3.172663	-0.467462
H	5.696042	-5.336257	-0.468645
H	6.021658	-4.325788	0.940690
H	6.346872	-3.436906	-1.978580
H	6.712697	-2.443920	-0.559578
H	7.656661	-3.892183	-0.892247

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	1.339406
O1	C18	1.425709
O2	C17	1.205786
C3	H20	1.096734
C3	C8	1.537385
C3	C4	1.530541
C3	C9	1.523772
C4	H22	1.095841
C4	C5	1.527020
C4	H21	1.095643
C5	C6	1.524052
C5	H24	1.094542
C5	H23	1.092985
C6	H26	1.094821
C6	C7	1.530261
C6	H25	1.097278
C7	C10	1.525743
C7	H27	1.096914
C7	C11	1.525301
C8	H29	1.096110
C8	H28	1.094686
C8	C12	1.491278
C9	H32	1.092964
C9	H31	1.090141
C9	H30	1.090209
C10	H33	1.091024
C10	H35	1.090019
C10	H34	1.092883
C11	H38	1.090989
C11	H37	1.091176
C11	H36	1.092607
C12	H39	1.086541
C12	C13	1.335172
C13	H40	1.086448
C13	C14	1.461076
C14	C15	1.496664
C14	C16	1.347455
C15	H43	1.091695
C15	H41	1.082563
C15	H42	1.091568
C16	C17	1.470714
C16	H44	1.083790
C18	H46	1.091444
C18	C19	1.514774
C18	H45	1.089871
C19	H48	1.088441
C19	H49	1.090598
C19	H47	1.089877

Total SCF energy

	Value	Units
Total Energy	-816.41357119	Eh
Nuclear Repulsion	1359.50006480	Eh
Electronic Energy	-2175.91363599	Eh
One Electron Energy	-3803.98147636	Eh
Two Electron Energy	1628.06784037	Eh
Potential Energy	-1628.88990440	Eh
Kinetic Energy	812.47633321	Eh
Virial Ratio	2.00484597
Dispersion correction	-0.019033876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.42073	26.74952	-0.67120
y	25.40217	-25.33899	0.06318
z	-6.24438	5.85273	-0.39165
μ [Debye]			1.98178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41357119	Eh
Final Single Point Energy	-816.43260506
Nuclear Repulsion	1359.5000648	Eh
Dispersion correction	-0.019033876	Eh

Report data

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