Hydroprene_CONF170_gas

Title:	Hydroprene_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351096
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_CONF170_gas
O	4.191721	-2.620592	1.619505
O	4.102277	-2.222048	-0.579945
C	-3.287445	0.087631	0.055165
C	-2.505963	1.152307	0.828039
C	-2.858918	2.599745	0.492965
C	-2.546452	2.979159	-0.951033
C	-2.597993	4.479110	-1.243790
C	-2.686572	-1.307255	0.294727
C	-4.767688	0.092761	0.418542
C	-2.110094	4.759703	-2.661280
C	-3.993469	5.058507	-1.034173
C	-1.316720	-1.454523	-0.276234
C	-0.221105	-1.742933	0.430224
C	1.131994	-1.866064	-0.107341
C	1.315799	-1.655824	-1.577878
C	2.112617	-2.156817	0.769640
C	3.545900	-2.322422	0.484844
C	5.602722	-2.813676	1.555559
C	6.365664	-1.505063	1.573109
H	-3.201156	0.296727	-1.017939
H	-1.435146	1.010415	0.652275
H	-2.657780	0.981847	1.900078
H	-2.286684	3.252370	1.160074
H	-3.910098	2.795846	0.720545
H	-1.544448	2.609804	-1.197977
H	-3.231654	2.465346	-1.635129
H	-1.914233	4.978783	-0.546461
H	-3.342274	-2.052459	-0.169823
H	-2.678426	-1.527964	1.366930
H	-4.910607	-0.126100	1.479339
H	-5.233668	1.057453	0.216584
H	-5.318564	-0.657823	-0.150336
H	-2.097960	5.829268	-2.876359
H	-2.758961	4.283993	-3.400398
H	-1.099193	4.380108	-2.818706
H	-4.719724	4.570673	-1.689212
H	-4.340694	4.937875	-0.007829
H	-4.014897	6.125710	-1.259972
H	-1.237963	-1.291343	-1.347672
H	-0.323685	-1.893813	1.501291
H	0.711878	-2.372921	-2.137183
H	2.347181	-1.759591	-1.890077
H	0.967658	-0.660225	-1.859888
H	1.840382	-2.286127	1.810648
H	5.867876	-3.402531	0.675584
H	5.840505	-3.404438	2.440125
H	7.435834	-1.708482	1.626258
H	6.182373	-0.920884	0.673247
H	6.098330	-0.902869	2.441394

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	1.425586
O1	C17	1.339196
O2	C17	1.205573
C3	C8	1.537578
C3	H20	1.096686
C3	C9	1.524201
C3	C4	1.530223
C4	C5	1.527065
C4	H22	1.096071
C4	H21	1.094384
C5	H24	1.093265
C5	H23	1.094717
C5	C6	1.525359
C6	C7	1.529123
C6	H26	1.096126
C6	H25	1.096091
C7	H27	1.097027
C7	C11	1.525449
C7	C10	1.525141
C8	H29	1.094714
C8	H28	1.095938
C8	C12	1.491368
C9	H30	1.092527
C9	H32	1.091083
C9	H31	1.090209
C10	H34	1.092531
C10	H33	1.091043
C10	H35	1.091236
C11	H37	1.090183
C11	H38	1.091039
C11	H36	1.092934
C12	C13	1.335154
C12	H39	1.086651
C13	C14	1.461169
C13	H40	1.086495
C14	C16	1.347314
C14	C15	1.496818
C15	H43	1.091764
C15	H42	1.082582
C15	H41	1.091683
C16	H44	1.083758
C16	C17	1.470658
C18	H46	1.089953
C18	H45	1.091519
C18	C19	1.514878
C19	H48	1.088399
C19	H47	1.090627
C19	H49	1.089965

Total SCF energy

	Value	Units
Total Energy	-816.41336371	Eh
Nuclear Repulsion	1392.33463703	Eh
Electronic Energy	-2208.74800074	Eh
One Electron Energy	-3869.68507558	Eh
Two Electron Energy	1660.93707484	Eh
Potential Energy	-1628.89197386	Eh
Kinetic Energy	812.47861015	Eh
Virial Ratio	2.00484290
Dispersion correction	-0.019387196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.47102	22.89968	-0.57134
y	23.01685	-22.83381	0.18304
z	-4.97930	5.38146	0.40216
μ [Debye]			1.83585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41336371	Eh
Final Single Point Energy	-816.43275091
Nuclear Repulsion	1392.33463703	Eh
Dispersion correction	-0.019387196	Eh

Report data

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