Hydroprene_CONF1150_gas

Title:	Hydroprene_CONF1150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351124
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_CONF1150_gas
O	4.513601	-1.732261	0.558488
O	3.560595	-3.434744	-0.526525
C	-3.091914	0.407759	-0.405369
C	-4.128310	1.430195	0.066910
C	-3.627372	2.497840	1.038240
C	-2.405316	3.282996	0.564465
C	-2.547855	3.989052	-0.785626
C	-2.470990	-0.350976	0.779304
C	-3.725396	-0.542003	-1.416545
C	-3.707741	4.978393	-0.795960
C	-1.243203	4.689118	-1.151713
C	-1.415933	-1.323828	0.368985
C	-0.108773	-1.136188	0.568753
C	0.955742	-2.042494	0.143503
C	0.554506	-3.298196	-0.565602
C	2.221837	-1.673288	0.419415
C	3.455801	-2.400008	0.082826
C	5.801857	-2.295353	0.322832
C	6.826850	-1.375358	0.943744
H	-2.279318	0.940212	-0.912676
H	-4.963426	0.895227	0.533052
H	-4.552385	1.917613	-0.817012
H	-3.393738	2.042427	2.004587
H	-4.450159	3.187744	1.244405
H	-2.157151	4.031908	1.324962
H	-1.537728	2.615634	0.519230
H	-2.742417	3.232242	-1.554665
H	-3.270450	-0.879596	1.312060
H	-2.042629	0.361629	1.487978
H	-2.996306	-1.221625	-1.858446
H	-4.508426	-1.146626	-0.952146
H	-4.184176	0.013635	-2.235740
H	-4.669092	4.491054	-0.628904
H	-3.772146	5.498575	-1.752795
H	-3.582569	5.735942	-0.018240
H	-0.997032	5.464088	-0.421995
H	-0.407341	3.988128	-1.181822
H	-1.307666	5.167416	-2.130102
H	-1.754118	-2.221234	-0.138631
H	0.210954	-0.233986	1.083707
H	-0.137778	-3.872753	0.052652
H	1.400095	-3.927340	-0.812528
H	0.027321	-3.054198	-1.490298
H	2.375381	-0.739422	0.947562
H	5.973127	-2.403604	-0.751142
H	5.859183	-3.295559	0.759609
H	6.789656	-0.379368	0.503171
H	6.679533	-1.279672	2.019191
H	7.826613	-1.776594	0.778149

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	1.338313
O1	C18	1.425556
O2	C17	1.205392
C3	H20	1.095983
C3	C9	1.525065
C3	C8	1.537750
C3	C4	1.530536
C4	H22	1.094867
C4	H21	1.095855
C4	C5	1.527837
C5	H23	1.093532
C5	H24	1.093366
C5	C6	1.527859
C6	H26	1.095503
C6	H25	1.095815
C6	C7	1.530222
C7	C10	1.524545
C7	H27	1.096374
C7	C11	1.525198
C8	H28	1.096542
C8	H29	1.092482
C8	C12	1.492631
C9	H32	1.091006
C9	H31	1.092873
C9	H30	1.090291
C10	H35	1.092885
C10	H34	1.090995
C10	H33	1.090689
C11	H36	1.092551
C11	H37	1.091311
C11	H38	1.090949
C12	C13	1.335584
C12	H39	1.085072
C13	H40	1.086909
C13	C14	1.461308
C14	C16	1.347382
C14	C15	1.496866
C15	H42	1.082504
C15	H43	1.092026
C15	H41	1.091609
C16	H44	1.083799
C16	C17	1.471082
C18	H46	1.092919
C18	H45	1.092919
C18	C19	1.510805
C19	H47	1.089717
C19	H48	1.089699
C19	H49	1.089926

Total SCF energy

	Value	Units
Total Energy	-816.41231725	Eh
Nuclear Repulsion	1401.76900682	Eh
Electronic Energy	-2218.18132407	Eh
One Electron Energy	-3888.43050191	Eh
Two Electron Energy	1670.24917784	Eh
Potential Energy	-1628.88594430	Eh
Kinetic Energy	812.47362705	Eh
Virial Ratio	2.00484778
Dispersion correction	-0.019956623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.31041	20.88278	-0.42764
y	21.77366	-21.13488	0.63878
z	-2.84685	3.09438	0.24753
μ [Debye]			2.05270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41231725	Eh
Final Single Point Energy	-816.43227387
Nuclear Repulsion	1401.76900682	Eh
Dispersion correction	-0.019956623	Eh

Report data

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