Hydroprene_CONF116_gas

Title:	Hydroprene_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351123
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_CONF116_gas
O	3.648483	-0.885337	1.115386
O	3.276047	-1.228718	-1.059398
C	-4.178377	-0.283562	0.287153
C	-3.336420	0.952479	0.633052
C	-2.499596	1.494270	-0.523846
C	-1.395791	2.431576	-0.052818
C	-0.582141	3.092107	-1.166230
C	-3.408060	-1.590037	0.564515
C	-5.488173	-0.300206	1.067785
C	0.443372	4.052900	-0.571555
C	0.109034	2.066814	-2.060296
C	-2.101373	-1.688338	-0.146298
C	-0.911802	-1.567082	0.448955
C	0.381035	-1.547375	-0.230359
C	0.395598	-1.813632	-1.703072
C	1.463078	-1.264820	0.521996
C	2.855655	-1.137763	0.066724
C	5.041689	-0.729168	0.856433
C	5.730406	-0.466304	2.175614
H	-4.423340	-0.249518	-0.781598
H	-2.679316	0.710664	1.476741
H	-3.988929	1.753312	0.994168
H	-3.156092	2.012349	-1.231782
H	-2.057960	0.663934	-1.077486
H	-1.834569	3.214281	0.576528
H	-0.713563	1.869776	0.597189
H	-1.272566	3.675763	-1.787972
H	-4.041755	-2.435329	0.276635
H	-3.247608	-1.673793	1.644044
H	-6.085457	-1.184447	0.838910
H	-5.301703	-0.298434	2.144202
H	-6.094735	0.576783	0.838768
H	-0.031159	4.807480	0.058432
H	1.001123	4.574983	-1.350452
H	1.166981	3.515485	0.046240
H	-0.604840	1.442047	-2.598632
H	0.735270	2.554852	-2.808765
H	0.753055	1.404755	-1.474997
H	-2.152328	-1.820602	-1.223284
H	-0.887200	-1.424014	1.525822
H	-0.147237	-1.026601	-2.231318
H	-0.114145	-2.754000	-1.919258
H	1.397537	-1.859147	-2.110639
H	1.316268	-1.100279	1.583167
H	5.202916	0.097802	0.159743
H	5.437964	-1.630625	0.381932
H	5.359944	0.444481	2.646024
H	5.590303	-1.292854	2.872224
H	6.801165	-0.345629	2.011721

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	1.425647
O1	C17	1.338651
O2	C17	1.205468
C3	C8	1.541815
C3	H20	1.096993
C3	C9	1.524870
C3	C4	1.535036
C4	H21	1.096390
C4	H22	1.094306
C4	C5	1.527162
C5	C6	1.522759
C5	H24	1.091337
C5	H23	1.095704
C6	C7	1.529057
C6	H25	1.096006
C6	H26	1.097070
C7	C10	1.525922
C7	C11	1.525878
C7	H27	1.097226
C8	H29	1.094597
C8	H28	1.094972
C8	C12	1.490755
C9	H32	1.090631
C9	H31	1.092450
C9	H30	1.091336
C10	H35	1.092747
C10	H34	1.091026
C10	H33	1.091538
C11	H37	1.091127
C11	H38	1.093462
C11	H36	1.090759
C12	H39	1.086273
C12	C13	1.335705
C13	H40	1.086608
C13	C14	1.460576
C14	C15	1.496659
C14	C16	1.347847
C15	H43	1.082619
C15	H42	1.091268
C15	H41	1.092306
C16	C17	1.470608
C16	H44	1.083841
C18	H45	1.093275
C18	C19	1.511181
C18	H46	1.093074
C19	H47	1.089980
C19	H49	1.089930
C19	H48	1.089990

Total SCF energy

	Value	Units
Total Energy	-816.41119570	Eh
Nuclear Repulsion	1480.79505766	Eh
Electronic Energy	-2297.20625336	Eh
One Electron Energy	-4046.69804926	Eh
Two Electron Energy	1749.49179590	Eh
Potential Energy	-1628.88312952	Eh
Kinetic Energy	812.47193382	Eh
Virial Ratio	2.00484849
Dispersion correction	-0.022461054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.81197	13.23872	-0.57324
y	13.21182	-13.10433	0.10749
z	-0.24352	0.70020	0.45668
μ [Debye]			1.88286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4111957	Eh
Final Single Point Energy	-816.43365675
Nuclear Repulsion	1480.79505766	Eh
Dispersion correction	-0.022461054	Eh

Report data

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