Hydroprene_CONF153_water

Title:	Hydroprene_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350673
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_CONF153_water
O	3.791248	-0.716318	0.721368
O	3.325501	-1.797069	-1.175950
C	-4.193748	-0.359072	-0.136529
C	-3.461657	0.856986	-0.710655
C	-2.979314	1.887207	0.308862
C	-2.002366	2.894444	-0.298765
C	-0.572046	2.373725	-0.477307
C	-3.287194	-1.236899	0.744104
C	-5.451482	0.028529	0.631020
C	0.212849	3.270411	-1.427551
C	0.153481	2.265332	0.859820
C	-2.032675	-1.629961	0.043864
C	-0.805536	-1.321841	0.476873
C	0.440124	-1.612378	-0.226826
C	0.344725	-2.323399	-1.538155
C	1.577214	-1.179845	0.361498
C	2.947158	-1.285162	-0.141252
C	5.189228	-0.706804	0.398760
C	5.908961	0.018985	1.507224
H	-4.500811	-0.972527	-0.991378
H	-4.126840	1.357723	-1.421648
H	-2.612041	0.503900	-1.303585
H	-2.511331	1.392384	1.165491
H	-3.841156	2.423177	0.714850
H	-2.394142	3.218331	-1.269535
H	-1.963223	3.796163	0.322029
H	-0.617269	1.372742	-0.922568
H	-3.849202	-2.137375	1.014617
H	-3.050728	-0.723374	1.679907
H	-5.216708	0.596509	1.533384
H	-6.115681	0.641244	0.018680
H	-6.011891	-0.855513	0.940718
H	0.262526	4.294569	-1.048718
H	-0.247952	3.307807	-2.416390
H	1.238357	2.918069	-1.554467
H	-0.375189	1.629982	1.572117
H	1.155131	1.849488	0.734721
H	0.263450	3.251600	1.318714
H	-2.160411	-2.169235	-0.890938
H	-0.708013	-0.780261	1.413791
H	-0.240538	-1.730256	-2.243283
H	-0.182633	-3.270613	-1.414517
H	1.308461	-2.528439	-1.986712
H	1.485025	-0.676573	1.316875
H	5.345472	-0.203748	-0.557763
H	5.553737	-1.731828	0.303971
H	5.777129	-0.478305	2.468248
H	6.975836	0.038595	1.286746
H	5.569870	1.050937	1.599505

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	1.334236
O1	C18	1.434752
O2	C17	1.214822
C3	C9	1.523568
C3	H20	1.096076
C3	C8	1.538810
C3	C4	1.531135
C4	H21	1.094859
C4	C5	1.527555
C4	H22	1.094570
C5	C6	1.529106
C5	H23	1.094382
C5	H24	1.093097
C6	H26	1.095452
C6	H25	1.095804
C6	C7	1.532593
C7	H27	1.096480
C7	C10	1.524162
C7	C11	1.525138
C8	H29	1.093321
C8	H28	1.095394
C8	C12	1.489514
C9	H30	1.091779
C9	H32	1.091559
C9	H31	1.091577
C10	H33	1.093107
C10	H34	1.091576
C10	H35	1.091751
C11	H36	1.091113
C11	H37	1.091732
C11	H38	1.093344
C12	H39	1.086733
C12	C13	1.337275
C13	H40	1.086570
C13	C14	1.459888
C14	C15	1.494736
C14	C16	1.351364
C15	H41	1.091585
C15	H42	1.091149
C15	H43	1.082604
C16	C17	1.463078
C16	H44	1.083756
C18	H46	1.092028
C18	H45	1.091977
C18	C19	1.507806
C19	H47	1.090066
C19	H49	1.090148
C19	H48	1.089595

Solvation input


CPCM Dielectric	-0.02084300Eh
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	-816.41444380	Eh
Nuclear Repulsion	1490.07988134	Eh
Electronic Energy	-2306.49432515	Eh
One Electron Energy	-4065.53762978	Eh
Two Electron Energy	1759.04330463	Eh
Potential Energy	-1628.87072443	Eh
Kinetic Energy	812.45628062	Eh
Virial Ratio	2.00487185
Dispersion correction	-0.023349001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.88993	13.84465	-1.04528
y	14.54478	-14.20265	0.34213
z	1.43605	-0.79252	0.64353
μ [Debye]			3.23896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4144438	Eh
Final Single Point Energy	-816.4377928
CPCM Dielectric	-0.020843	Eh
Nuclear Repulsion	1490.07988134	Eh
Dispersion correction	-0.023349001	Eh

Report data

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