Hydroprene_CONF131_water

Title:	Hydroprene_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350682
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_CONF131_water
O	3.897191	-0.994984	1.021342
O	3.421608	-2.494197	-0.568437
C	-4.060794	-0.477249	-0.251590
C	-3.270333	0.592480	-1.010853
C	-2.681994	1.709691	-0.156462
C	-1.835034	2.671492	-0.981484
C	-1.205525	3.818529	-0.189555
C	-3.212956	-1.193202	0.813971
C	-5.330566	0.079906	0.380517
C	-0.187665	3.317900	0.829719
C	-0.556552	4.822003	-1.135860
C	-1.946678	-1.749633	0.262071
C	-0.725208	-1.387808	0.670171
C	0.530954	-1.887284	0.118561
C	0.444705	-2.895320	-0.981814
C	1.668277	-1.383503	0.647267
C	3.046418	-1.703579	0.273479
C	5.305987	-1.144688	0.791397
C	5.787393	-0.302037	-0.367992
H	-4.359248	-1.231837	-0.988161
H	-3.922198	1.028842	-1.774913
H	-2.455844	0.107954	-1.559902
H	-2.074444	1.278824	0.643559
H	-3.482378	2.269302	0.337912
H	-1.037404	2.111146	-1.484700
H	-2.457190	3.091259	-1.779719
H	-2.006775	4.334036	0.353726
H	-3.812054	-2.012601	1.225657
H	-2.996771	-0.516871	1.645032
H	-5.953197	0.583110	-0.361518
H	-5.929985	-0.715246	0.827643
H	-5.107789	0.801308	1.168912
H	0.277204	4.148779	1.363769
H	0.610961	2.754799	0.338949
H	-0.636672	2.664794	1.579078
H	0.250035	4.356345	-1.707890
H	-1.277615	5.222777	-1.850838
H	-0.127925	5.665745	-0.591857
H	-2.058905	-2.474275	-0.539620
H	-0.639468	-0.653913	1.467056
H	1.411223	-3.225210	-1.339943
H	-0.108049	-2.479280	-1.826000
H	-0.112768	-3.771360	-0.646248
H	1.570986	-0.650997	1.440367
H	5.560081	-2.196050	0.650399
H	5.771548	-0.814996	1.718724
H	5.352469	-0.614164	-1.316771
H	5.561824	0.753049	-0.212975
H	6.870071	-0.400832	-0.451885

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	1.336121
O1	C18	1.435267
O2	C17	1.214359
C3	C4	1.531545
C3	C9	1.523910
C3	H20	1.095908
C3	C8	1.538453
C4	H21	1.095047
C4	C5	1.524561
C4	H22	1.095268
C5	H23	1.093068
C5	H24	1.094616
C5	C6	1.524160
C6	C7	1.529420
C6	H25	1.097008
C6	H26	1.095656
C7	H27	1.096769
C7	C10	1.524988
C7	C11	1.524342
C8	H29	1.093079
C8	H28	1.095362
C8	C12	1.489184
C9	H31	1.091555
C9	H30	1.091558
C9	H32	1.091612
C10	H33	1.091638
C10	H35	1.090731
C10	H34	1.093500
C11	H36	1.092995
C11	H38	1.091586
C11	H37	1.091671
C12	H39	1.086466
C12	C13	1.337704
C13	H40	1.086729
C13	C14	1.460032
C14	C15	1.494791
C14	C16	1.351602
C15	H42	1.091456
C15	H43	1.091250
C15	H41	1.082239
C16	H44	1.083992
C16	C17	1.463366
C18	H46	1.088751
C18	H45	1.090782
C18	C19	1.511951
C19	H48	1.090008
C19	H49	1.090408
C19	H47	1.089387

Solvation input


CPCM Dielectric	-0.02027622Eh
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	-816.41470973	Eh
Nuclear Repulsion	1445.18008920	Eh
Electronic Energy	-2261.59479893	Eh
One Electron Energy	-3975.78449957	Eh
Two Electron Energy	1714.18970064	Eh
Potential Energy	-1628.87367822	Eh
Kinetic Energy	812.45896848	Eh
Virial Ratio	2.00486885
Dispersion correction	-0.020630052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.22470	15.15648	-1.06821
y	18.32855	-17.74598	0.58256
z	-3.44688	3.88477	0.43789
μ [Debye]			3.28690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41470973	Eh
Final Single Point Energy	-816.43533978
CPCM Dielectric	-0.02027622	Eh
Nuclear Repulsion	1445.1800892	Eh
Dispersion correction	-0.020630052	Eh

Report data

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