Hydroprene_CONF787_water

Title:	Hydroprene_CONF787_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350515
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_CONF787_water
O	4.046680	-2.878817	-0.369890
O	4.011443	-1.333510	1.247820
C	-3.270390	-0.367628	-0.693986
C	-3.242238	1.067034	-0.165408
C	-3.436206	2.130653	-1.239224
C	-3.405968	3.560890	-0.706088
C	-2.138310	3.973741	0.046462
C	-2.841592	-1.380965	0.383926
C	-4.640473	-0.755406	-1.235663
C	-0.878412	3.753354	-0.782037
C	-2.243336	5.431423	0.479779
C	-1.470217	-1.116176	0.912296
C	-0.372366	-1.712419	0.435210
C	0.994896	-1.436379	0.866889
C	1.185455	-0.417490	1.944310
C	1.973719	-2.124112	0.238692
C	3.418477	-2.037683	0.455690
C	5.479525	-2.943952	-0.337948
C	6.122949	-1.833865	-1.137308
H	-2.541660	-0.441716	-1.510525
H	-2.282981	1.243695	0.329120
H	-4.007868	1.179113	0.612268
H	-4.393228	1.981496	-1.746091
H	-2.669601	2.002938	-2.010439
H	-3.548170	4.249960	-1.546398
H	-4.267382	3.710593	-0.046097
H	-2.057291	3.364003	0.953055
H	-2.882822	-2.384695	-0.046811
H	-3.565958	-1.352785	1.204099
H	-5.404185	-0.674632	-0.458032
H	-4.948616	-0.122621	-2.068182
H	-4.644849	-1.786051	-1.595338
H	-0.929190	4.299900	-1.727519
H	-0.717026	2.700467	-1.019213
H	0.007603	4.102484	-0.248190
H	-1.376008	5.738156	1.067333
H	-2.304831	6.094526	-0.386942
H	-3.132327	5.605267	1.089445
H	-1.382414	-0.374230	1.698986
H	-0.484561	-2.458246	-0.347318
H	2.223843	-0.253101	2.201851
H	0.654524	-0.723580	2.847423
H	0.754276	0.537418	1.638208
H	1.674232	-2.830538	-0.526819
H	5.717477	-3.912037	-0.775659
H	5.837333	-2.950527	0.692653
H	7.201803	-1.990897	-1.155619
H	5.770944	-1.833186	-2.169039
H	5.938721	-0.850411	-0.706853

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	1.335563
O1	C18	1.434680
O2	C17	1.214470
C3	C4	1.529197
C3	C9	1.523454
C3	H20	1.096938
C3	C8	1.540329
C4	H21	1.093591
C4	H22	1.097056
C4	C5	1.523808
C5	C6	1.526672
C5	H24	1.094882
C5	H23	1.093185
C6	H25	1.095974
C6	H26	1.095460
C6	C7	1.530926
C7	C11	1.524346
C7	H27	1.095562
C7	C10	1.523917
C8	H28	1.093027
C8	C12	1.493304
C8	H29	1.094616
C9	H30	1.092927
C9	H32	1.091611
C9	H31	1.090164
C10	H34	1.091269
C10	H33	1.093264
C10	H35	1.091745
C11	H37	1.093020
C11	H38	1.091888
C11	H36	1.091587
C12	H39	1.084931
C12	C13	1.337308
C13	C14	1.460120
C13	H40	1.086828
C14	C15	1.495086
C14	C16	1.351186
C15	H41	1.082405
C15	H43	1.091542
C15	H42	1.091417
C16	C17	1.463518
C16	H44	1.083853
C18	H46	1.090967
C18	H45	1.088761
C18	C19	1.511709
C19	H48	1.090127
C19	H47	1.090376
C19	H49	1.089226

Solvation input


CPCM Dielectric	-0.02022182Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-816.41315343	Eh
Nuclear Repulsion	1411.08317816	Eh
Electronic Energy	-2227.49633158	Eh
One Electron Energy	-3907.46424122	Eh
Two Electron Energy	1679.96790963	Eh
Potential Energy	-1628.87271100	Eh
Kinetic Energy	812.45955757	Eh
Virial Ratio	2.00486621
Dispersion correction	-0.019800188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.47736	19.41041	-1.06695
y	20.43660	-20.69190	-0.25530
z	-5.58071	5.02760	-0.55311
μ [Debye]			3.12289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41315343	Eh
Final Single Point Energy	-816.43295362
CPCM Dielectric	-0.02022182	Eh
Nuclear Repulsion	1411.08317816	Eh
Dispersion correction	-0.019800188	Eh

Report data

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