Hydroprene_CONF106_gas

Title:	Hydroprene_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351130
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_CONF106_gas
O	3.670042	-0.955034	1.012032
O	3.266900	-1.406346	-1.137389
C	-4.202202	-0.288608	0.246378
C	-3.412430	0.976551	0.608061
C	-2.512979	1.511071	-0.503680
C	-1.499732	2.523145	0.011699
C	-0.614138	3.158409	-1.060654
C	-3.410585	-1.568391	0.578475
C	-5.545139	-0.325891	0.968207
C	0.299055	4.209042	-0.436836
C	0.210234	2.118741	-1.813389
C	-2.109643	-1.682588	-0.139882
C	-0.909896	-1.581366	0.438242
C	0.371931	-1.599718	-0.262452
C	0.354919	-1.874955	-1.733536
C	1.474090	-1.338419	0.467724
C	2.861488	-1.250394	-0.012866
C	5.060006	-0.813126	0.730189
C	5.756188	-0.450438	2.021151
H	-4.399837	-0.278664	-0.832753
H	-2.808266	0.775001	1.500631
H	-4.106682	1.769988	0.901896
H	-3.134021	1.966449	-1.282832
H	-1.986811	0.683625	-0.981205
H	-2.027566	3.317058	0.552280
H	-0.857355	2.030494	0.752088
H	-1.267112	3.663548	-1.783004
H	-4.032434	-2.434849	0.328581
H	-3.244308	-1.605956	1.659758
H	-6.111320	-1.226347	0.724342
H	-5.408738	-0.306113	2.051879
H	-6.160209	0.533929	0.700157
H	0.977497	3.754284	0.288718
H	-0.272292	4.978726	0.084792
H	0.911406	4.705731	-1.190872
H	0.890915	2.592898	-2.522009
H	0.813832	1.521524	-1.125138
H	-0.415664	1.430876	-2.382532
H	-2.175705	-1.820429	-1.215478
H	-0.864762	-1.430921	1.513390
H	1.348289	-1.938814	-2.159106
H	-0.186799	-1.083650	-2.256488
H	-0.172584	-2.808820	-1.934534
H	1.349890	-1.154560	1.528615
H	5.212088	-0.038900	-0.026071
H	5.456827	-1.745102	0.319776
H	5.627982	-1.225124	2.776699
H	6.824607	-0.332989	1.841254
H	5.380754	0.488573	2.427219

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	1.425333
O1	C17	1.338437
O2	C17	1.205501
C3	C8	1.541036
C3	H20	1.097125
C3	C9	1.525092
C3	C4	1.534660
C4	H21	1.096503
C4	H22	1.094471
C4	C5	1.526660
C5	C6	1.522031
C5	H24	1.090665
C5	H23	1.095509
C6	H25	1.095963
C6	H26	1.097055
C6	C7	1.528979
C7	H27	1.096964
C7	C10	1.525418
C7	C11	1.525486
C8	H29	1.094638
C8	H28	1.095396
C8	C12	1.490479
C9	H32	1.090620
C9	H31	1.092402
C9	H30	1.091262
C10	H35	1.090983
C10	H34	1.091305
C10	H33	1.092482
C11	H38	1.090335
C11	H37	1.093018
C11	H36	1.091006
C12	H39	1.086403
C12	C13	1.335615
C13	H40	1.086561
C13	C14	1.460955
C14	C15	1.496707
C14	C16	1.347660
C15	H42	1.092292
C15	H43	1.091221
C15	H41	1.082576
C16	C17	1.470914
C16	H44	1.083845
C18	H45	1.092925
C18	C19	1.510892
C18	H46	1.092925
C19	H49	1.089763
C19	H48	1.089806
C19	H47	1.089692

Total SCF energy

	Value	Units
Total Energy	-816.41144591	Eh
Nuclear Repulsion	1475.35481502	Eh
Electronic Energy	-2291.76626093	Eh
One Electron Energy	-4035.80599787	Eh
Two Electron Energy	1744.03973694	Eh
Potential Energy	-1628.89276861	Eh
Kinetic Energy	812.48132270	Eh
Virial Ratio	2.00483719
Dispersion correction	-0.022162676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.02939	13.45561	-0.57378
y	14.06369	-13.90820	0.15549
z	0.29080	0.16359	0.45439
μ [Debye]			1.90188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41144591	Eh
Final Single Point Energy	-816.43360859
Nuclear Repulsion	1475.35481502	Eh
Dispersion correction	-0.022162676	Eh

Report data

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