Hydroprene_CONF210_gas

Title:	Hydroprene_CONF210_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351078
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_CONF210_gas
O	4.131624	-1.357875	1.342883
O	3.772511	-1.655318	-0.845151
C	-3.802726	-0.306614	0.048991
C	-3.110252	1.042659	0.244370
C	-3.677634	2.170358	-0.608667
C	-2.988547	3.515061	-0.386658
C	-1.474675	3.539339	-0.615022
C	-2.964973	-1.447293	0.651653
C	-5.209536	-0.320615	0.636195
C	-1.092020	3.045673	-2.005951
C	-0.932004	4.945120	-0.378095
C	-1.645159	-1.604967	-0.025016
C	-0.458071	-1.483927	0.574000
C	0.842229	-1.585587	-0.084875
C	0.853906	-1.798651	-1.566335
C	1.934362	-1.462459	0.694320
C	3.342303	-1.510605	0.271856
C	5.542843	-1.377822	1.139557
C	6.093984	-2.786617	1.055090
H	-3.882609	-0.492965	-1.030199
H	-2.047378	0.927090	0.016806
H	-3.159085	1.320348	1.304743
H	-4.744280	2.298018	-0.404197
H	-3.612586	1.887724	-1.664360
H	-3.451713	4.259426	-1.044270
H	-3.192044	3.852455	0.635453
H	-1.002147	2.877448	0.118989
H	-3.528840	-2.382094	0.556208
H	-2.825742	-1.276284	1.723797
H	-5.699138	-1.282674	0.476561
H	-5.183473	-0.138332	1.712945
H	-5.845327	0.443495	0.189174
H	-0.014837	3.115271	-2.163801
H	-1.577794	3.642535	-2.781896
H	-1.373507	2.003861	-2.166838
H	-1.353411	5.654329	-1.094447
H	-1.176281	5.305051	0.622769
H	0.153279	4.976665	-0.484423
H	-1.689324	-1.808335	-1.091566
H	-0.436827	-1.280873	1.641095
H	1.855508	-1.850527	-1.973810
H	0.319995	-0.986606	-2.064034
H	0.331124	-2.723601	-1.817571
H	1.786024	-1.308967	1.756900
H	5.953961	-0.859458	2.005763
H	5.807328	-0.806679	0.247844
H	5.829625	-3.368564	1.937894
H	5.730335	-3.307702	0.171417
H	7.182248	-2.748667	0.995149

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	1.425931
O1	C17	1.339199
O2	C17	1.205705
C3	C4	1.529127
C3	H20	1.098071
C3	C9	1.524506
C3	C8	1.538239
C4	H22	1.097218
C4	C5	1.523581
C4	H21	1.093089
C5	H23	1.093544
C5	C6	1.527205
C5	H24	1.094806
C6	C7	1.531192
C6	H26	1.095425
C6	H25	1.095927
C7	H27	1.095516
C7	C11	1.525400
C7	C10	1.524734
C8	H28	1.095860
C8	H29	1.094588
C8	C12	1.491526
C9	H30	1.091215
C9	H31	1.092381
C9	H32	1.089918
C10	H33	1.090910
C10	H34	1.092845
C10	H35	1.091097
C11	H37	1.091307
C11	H38	1.090935
C11	H36	1.092576
C12	H39	1.086664
C12	C13	1.335159
C13	C14	1.461243
C13	H40	1.086450
C14	C15	1.496749
C14	C16	1.347242
C15	H41	1.082559
C15	H43	1.091766
C15	H42	1.091871
C16	C17	1.470745
C16	H44	1.083808
C18	H46	1.091471
C18	H45	1.089969
C18	C19	1.515122
C19	H47	1.089904
C19	H49	1.090574
C19	H48	1.088415

Total SCF energy

	Value	Units
Total Energy	-816.41303711	Eh
Nuclear Repulsion	1424.89072630	Eh
Electronic Energy	-2241.30376341	Eh
One Electron Energy	-3934.83308992	Eh
Two Electron Energy	1693.52932651	Eh
Potential Energy	-1628.89258534	Eh
Kinetic Energy	812.47954822	Eh
Virial Ratio	2.00484134
Dispersion correction	-0.020050065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.48314	18.92905	-0.55409
y	15.04179	-14.99387	0.04792
z	-3.43452	3.86526	0.43074
μ [Debye]			1.78804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41303711	Eh
Final Single Point Energy	-816.43308718
Nuclear Repulsion	1424.8907263	Eh
Dispersion correction	-0.020050065	Eh

Report data

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