Hydroprene_CONF39_water

Title:	Hydroprene_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350582
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_CONF39_water
O	4.002940	-0.876862	1.150161
O	3.564650	-1.591960	-0.922846
C	-4.090675	-0.357558	0.151071
C	-3.541662	1.064338	-0.028673
C	-2.720629	1.287079	-1.294701
C	-2.283622	2.736834	-1.491955
C	-1.366619	3.312587	-0.410241
C	-3.097420	-1.291426	0.861437
C	-5.396568	-0.332105	0.938446
C	-0.070712	2.521038	-0.278432
C	-1.069021	4.778509	-0.703761
C	-1.816528	-1.501634	0.133041
C	-0.605733	-1.258638	0.648451
C	0.660295	-1.449673	-0.053107
C	0.594646	-1.935803	-1.465430
C	1.785414	-1.153841	0.636128
C	3.170346	-1.245975	0.172539
C	5.416534	-0.917146	0.906871
C	5.987742	-2.306591	1.076295
H	-4.301883	-0.777824	-0.839696
H	-2.959546	1.332981	0.859666
H	-4.382822	1.765820	-0.052714
H	-3.327742	0.991376	-2.156260
H	-1.847693	0.629475	-1.311541
H	-1.774522	2.824400	-2.458669
H	-3.177393	3.366654	-1.565713
H	-1.889697	3.266936	0.551269
H	-3.582597	-2.266882	0.983899
H	-2.899208	-0.909812	1.867728
H	-5.251513	0.112967	1.925823
H	-6.156951	0.255456	0.421911
H	-5.797407	-1.336662	1.085555
H	0.587984	2.965623	0.470154
H	0.474800	2.500830	-1.225739
H	-0.246763	1.486714	0.022387
H	-0.535753	4.889193	-1.651419
H	-1.985534	5.367831	-0.771789
H	-0.448436	5.224389	0.075799
H	-1.907617	-1.884823	-0.879215
H	-0.538673	-0.878021	1.663797
H	0.062230	-2.887136	-1.512187
H	1.566355	-2.069514	-1.922295
H	0.025833	-1.229648	-2.074031
H	1.669603	-0.807544	1.656669
H	5.840266	-0.240779	1.647664
H	5.644287	-0.511623	-0.079897
H	5.609738	-3.005160	0.331043
H	7.071509	-2.259438	0.966633
H	5.772523	-2.705859	2.067482

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	1.434943
O1	C17	1.336114
O2	C17	1.214516
C3	C8	1.537298
C3	H20	1.096746
C3	C9	1.525111
C3	C4	1.534768
C4	H21	1.095525
C4	H22	1.095539
C4	C5	1.525299
C5	H23	1.094674
C5	C6	1.526982
C5	H24	1.093043
C6	H25	1.096078
C6	H26	1.095874
C6	C7	1.530520
C7	C11	1.524351
C7	H27	1.095535
C7	C10	1.524237
C8	H29	1.094321
C8	H28	1.096316
C8	C12	1.488433
C9	H30	1.092723
C9	H32	1.091535
C9	H31	1.090971
C10	H34	1.093335
C10	H35	1.091472
C10	H33	1.091750
C11	H37	1.091753
C11	H38	1.091627
C11	H36	1.093015
C12	C13	1.338178
C12	H39	1.086183
C13	C14	1.459967
C13	H40	1.086413
C14	C15	1.495088
C14	C16	1.352203
C15	H43	1.092061
C15	H41	1.091186
C15	H42	1.082046
C16	C17	1.463366
C16	H44	1.083899
C18	H45	1.088942
C18	H46	1.090886
C18	C19	1.511800
C19	H49	1.090039
C19	H48	1.090321
C19	H47	1.089168

Solvation input


CPCM Dielectric	-0.02022674Eh
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	-816.41295616	Eh
Nuclear Repulsion	1459.70659630	Eh
Electronic Energy	-2276.11955246	Eh
One Electron Energy	-4004.89413962	Eh
Two Electron Energy	1728.77458716	Eh
Potential Energy	-1628.86443463	Eh
Kinetic Energy	812.45147847	Eh
Virial Ratio	2.00487596
Dispersion correction	-0.021994518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.50555	16.40575	-1.09980
y	12.64878	-12.52934	0.11945
z	-1.70770	2.38737	0.67967
μ [Debye]			3.30020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41295616	Eh
Final Single Point Energy	-816.43495068
CPCM Dielectric	-0.02022674	Eh
Nuclear Repulsion	1459.7065963	Eh
Dispersion correction	-0.021994518	Eh

Report data

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