Hydroprene_CONF319_water

Title:	Hydroprene_CONF319_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350611
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_CONF319_water
O	5.209490	-2.756496	-0.369154
O	4.447284	-2.909631	1.728872
C	-1.973784	1.058692	-0.164911
C	-3.196149	1.501866	-0.969650
C	-3.899535	2.742062	-0.428735
C	-5.167894	3.063616	-1.212223
C	-5.953355	4.291663	-0.738627
C	-1.471739	-0.297698	-0.684131
C	-0.859021	2.096917	-0.193566
C	-6.471893	4.132643	0.686643
C	-5.154232	5.582223	-0.883768
C	-0.401873	-0.882285	0.170949
C	0.822902	-1.207994	-0.255960
C	1.881712	-1.771818	0.577876
C	1.573678	-1.984340	2.025330
C	3.054287	-2.049725	-0.034398
C	4.266315	-2.609078	0.565903
C	6.472481	-3.322771	0.007065
C	6.430392	-4.832985	0.050215
H	-2.289568	0.918476	0.876550
H	-3.915416	0.675706	-0.993618
H	-2.897379	1.674409	-2.010456
H	-3.220443	3.598178	-0.458597
H	-4.141264	2.578475	0.626399
H	-4.904564	3.203281	-2.266570
H	-5.831698	2.192526	-1.181359
H	-6.825937	4.372969	-1.396391
H	-1.122362	-0.195119	-1.716004
H	-2.318890	-0.992705	-0.701987
H	-1.177346	3.048222	0.233794
H	0.013210	1.767018	0.373273
H	-0.531609	2.286128	-1.219371
H	-5.658666	4.112515	1.414787
H	-7.042966	3.209295	0.804095
H	-7.128134	4.961202	0.959281
H	-4.298681	5.609240	-0.205963
H	-4.774234	5.705224	-1.900067
H	-5.772438	6.452991	-0.657656
H	-0.669857	-1.032090	1.212931
H	1.070591	-1.047250	-1.301483
H	0.717669	-2.652853	2.131350
H	1.290157	-1.038403	2.489199
H	2.399872	-2.401043	2.585012
H	3.127565	-1.844091	-1.095814
H	6.806723	-2.907035	0.958582
H	7.164619	-2.984359	-0.762945
H	7.430290	-5.209198	0.269774
H	5.758751	-5.207404	0.821891
H	6.123229	-5.248246	-0.909769

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	1.336279
O1	C18	1.434348
O2	C17	1.214734
C3	C8	1.536695
C3	H20	1.097279
C3	C4	1.529112
C3	C9	1.523624
C4	H22	1.096500
C4	H21	1.095655
C4	C5	1.524935
C5	H24	1.094761
C5	C6	1.525118
C5	H23	1.093157
C6	H25	1.095672
C6	H26	1.095621
C6	C7	1.532756
C7	H27	1.095748
C7	C11	1.524863
C7	C10	1.524980
C8	H28	1.094234
C8	H29	1.095910
C8	C12	1.489133
C9	H32	1.093286
C9	H31	1.091296
C9	H30	1.090389
C10	H33	1.091759
C10	H35	1.091556
C10	H34	1.092012
C11	H38	1.091578
C11	H37	1.091967
C11	H36	1.091841
C12	H39	1.086270
C12	C13	1.337315
C13	H40	1.086419
C13	C14	1.460910
C14	C16	1.351682
C14	C15	1.495050
C15	H42	1.091034
C15	H43	1.081426
C15	H41	1.091284
C16	H44	1.083632
C16	C17	1.463642
C18	H46	1.089263
C18	C19	1.511416
C18	H45	1.090843
C19	H49	1.090119
C19	H47	1.090660
C19	H48	1.089392

Solvation input


CPCM Dielectric	-0.02016893Eh
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	-816.41465121	Eh
Nuclear Repulsion	1347.22097371	Eh
Electronic Energy	-2163.63562491	Eh
One Electron Energy	-3779.79420995	Eh
Two Electron Energy	1616.15858504	Eh
Potential Energy	-1628.86976076	Eh
Kinetic Energy	812.45510955	Eh
Virial Ratio	2.00487355
Dispersion correction	-0.018779002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.55833	29.63867	-0.91966
y	22.13317	-21.71738	0.41579
z	-2.91034	2.11021	-0.80013
μ [Debye]			3.27376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41465121	Eh
Final Single Point Energy	-816.43343021
CPCM Dielectric	-0.02016893	Eh
Nuclear Repulsion	1347.22097371	Eh
Dispersion correction	-0.018779002	Eh

Report data

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