Hydroprene_CONF120_water

Title:	Hydroprene_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350693
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_CONF120_water
O	3.977912	-0.674438	0.706386
O	3.480876	-2.274949	-0.774192
C	-4.052156	-0.536970	-0.096959
C	-3.357806	0.523903	-0.956354
C	-2.767161	1.706425	-0.196498
C	-2.022182	2.664255	-1.118642
C	-1.412413	3.883168	-0.423928
C	-3.111024	-1.162157	0.946437
C	-5.303666	-0.000097	0.586929
C	-0.329381	3.492243	0.576281
C	-0.852382	4.856554	-1.454785
C	-1.860659	-1.700591	0.342788
C	-0.632547	-1.273275	0.656423
C	0.608542	-1.752481	0.055341
C	0.500054	-2.818582	-0.986623
C	1.752282	-1.177541	0.489047
C	3.119918	-1.463783	0.054299
C	5.381573	-0.817022	0.445325
C	5.991004	-1.975291	1.202280
H	-4.361719	-1.340032	-0.775537
H	-4.075504	0.893801	-1.696296
H	-2.559118	0.045679	-1.533591
H	-2.086851	1.342147	0.577813
H	-3.557987	2.253109	0.327032
H	-1.225649	2.119473	-1.640446
H	-2.710249	3.009827	-1.898214
H	-2.213286	4.394167	0.124151
H	-3.649283	-1.979155	1.439203
H	-2.869332	-0.434070	1.725024
H	-5.835934	-0.794199	1.113834
H	-5.064466	0.773063	1.319245
H	-5.994469	0.433830	-0.138360
H	0.475637	2.940554	0.083218
H	-0.712985	2.863162	1.380549
H	0.114646	4.374153	1.041771
H	-0.049092	4.393688	-2.033588
H	-1.620691	5.180934	-2.159067
H	-0.441961	5.749849	-0.980411
H	-1.992081	-2.471736	-0.411227
H	-0.530034	-0.496736	1.409653
H	-0.100371	-2.459918	-1.824672
H	-0.018616	-3.689096	-0.581956
H	1.457553	-3.143637	-1.372107
H	1.669503	-0.410062	1.250030
H	5.817458	0.123642	0.777818
H	5.562110	-0.903497	-0.627097
H	5.595732	-2.937472	0.879210
H	7.067401	-1.984325	1.028154
H	5.829839	-1.876563	2.275812

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	1.434834
O1	C17	1.335828
O2	C17	1.214363
C3	C4	1.531709
C3	H20	1.095995
C3	C9	1.523881
C3	C8	1.537941
C4	H22	1.095355
C4	C5	1.524664
C4	H21	1.095185
C5	C6	1.524067
C5	H24	1.094693
C5	H23	1.093196
C6	C7	1.529769
C6	H26	1.095714
C6	H25	1.097056
C7	H27	1.096772
C7	C11	1.524395
C7	C10	1.525188
C8	C12	1.489200
C8	H28	1.095457
C8	H29	1.093034
C9	H31	1.091458
C9	H30	1.091575
C9	H32	1.091579
C10	H34	1.090753
C10	H35	1.091607
C10	H33	1.093401
C11	H37	1.091574
C11	H38	1.091537
C11	H36	1.092947
C12	H39	1.086497
C12	C13	1.337619
C13	C14	1.459877
C13	H40	1.086682
C14	C16	1.351591
C14	C15	1.494667
C15	H43	1.082157
C15	H41	1.091548
C15	H42	1.091132
C16	H44	1.083961
C16	C17	1.463342
C18	H46	1.090945
C18	H45	1.088759
C18	C19	1.511944
C19	H49	1.090042
C19	H48	1.090427
C19	H47	1.089223

Solvation input


CPCM Dielectric	-0.02025760Eh
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	-816.41480136	Eh
Nuclear Repulsion	1440.09564349	Eh
Electronic Energy	-2256.51044485	Eh
One Electron Energy	-3965.63046908	Eh
Two Electron Energy	1709.12002423	Eh
Potential Energy	-1628.87494417	Eh
Kinetic Energy	812.46014282	Eh
Virial Ratio	2.00486751
Dispersion correction	-0.020555993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.94065	15.88871	-1.05194
y	15.11694	-14.65394	0.46300
z	-0.80553	1.38600	0.58047
μ [Debye]			3.27281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41480136	Eh
Final Single Point Energy	-816.43535735
CPCM Dielectric	-0.0202576	Eh
Nuclear Repulsion	1440.09564349	Eh
Dispersion correction	-0.020555993	Eh

Report data

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