Hydroprene_CONF98_water

Title:	Hydroprene_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350493
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_CONF98_water
O	4.026870	-1.375795	1.427923
O	3.807631	-0.942846	-0.755756
C	-3.779781	-0.083240	0.136593
C	-3.180625	1.020652	1.013206
C	-3.503095	2.444129	0.563709
C	-2.971270	2.814641	-0.822122
C	-1.476632	2.576825	-1.046767
C	-3.004984	-1.402404	0.299651
C	-5.257794	-0.289291	0.442411
C	-1.093524	2.931597	-2.478660
C	-0.615103	3.350264	-0.056267
C	-1.648692	-1.312360	-0.309231
C	-0.498784	-1.362405	0.371819
C	0.831013	-1.202181	-0.210601
C	0.913044	-0.938330	-1.679918
C	1.877952	-1.294319	0.639073
C	3.302457	-1.180597	0.322808
C	5.458063	-1.360546	1.329325
C	6.006346	-2.685291	0.850072
H	-3.692199	0.209892	-0.915796
H	-2.094306	0.905908	1.063781
H	-3.536415	0.879767	2.039690
H	-3.101133	3.139246	1.306066
H	-4.585812	2.602335	0.572750
H	-3.528430	2.264453	-1.586982
H	-3.189059	3.873017	-1.005494
H	-1.271383	1.508648	-0.909651
H	-3.564809	-2.199735	-0.200578
H	-2.939890	-1.670583	1.358334
H	-5.708779	-1.016475	-0.235115
H	-5.398909	-0.653401	1.462948
H	-5.820537	0.640636	0.345091
H	-1.672036	2.353934	-3.202326
H	-0.036963	2.732951	-2.669265
H	-1.271113	3.990104	-2.685089
H	0.447111	3.185326	-0.246686
H	-0.799825	4.425094	-0.132436
H	-0.806876	3.056082	0.976811
H	-1.633303	-1.154889	-1.383972
H	-0.535727	-1.519863	1.446169
H	1.927997	-0.843135	-2.043180
H	0.376739	-0.018203	-1.923818
H	0.424833	-1.739982	-2.236306
H	1.660022	-1.488583	1.682936
H	5.800078	-1.151989	2.341805
H	5.788460	-0.538533	0.692905
H	5.692415	-3.502448	1.499620
H	5.700521	-2.915630	-0.169833
H	7.095885	-2.646578	0.868519

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	1.335723
O1	C18	1.434666
O2	C17	1.214507
C3	C8	1.538536
C3	H20	1.095956
C3	C9	1.523320
C3	C4	1.531671
C4	H21	1.093532
C4	C5	1.527194
C4	H22	1.095493
C5	H24	1.094252
C5	H23	1.093552
C5	C6	1.529917
C6	H26	1.096001
C6	H25	1.094598
C6	C7	1.530021
C7	C10	1.524124
C7	H27	1.096326
C7	C11	1.523657
C8	H29	1.094060
C8	H28	1.095157
C8	C12	1.489420
C9	H32	1.091291
C9	H31	1.092696
C9	H30	1.091433
C10	H34	1.091839
C10	H33	1.091816
C10	H35	1.092972
C11	H36	1.091679
C11	H37	1.093244
C11	H38	1.091132
C12	H39	1.086325
C12	C13	1.337394
C13	C14	1.460563
C13	H40	1.086456
C14	C16	1.351487
C14	C15	1.495072
C15	H41	1.082197
C15	H42	1.092586
C15	H43	1.091129
C16	C17	1.463616
C16	H44	1.083920
C18	C19	1.511703
C18	H46	1.090824
C18	H45	1.088846
C19	H49	1.090383
C19	H48	1.089399
C19	H47	1.090051

Solvation input


CPCM Dielectric	-0.02015866Eh
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	-816.41343089	Eh
Nuclear Repulsion	1466.49438193	Eh
Electronic Energy	-2282.90781282	Eh
One Electron Energy	-4018.28678978	Eh
Two Electron Energy	1735.37897697	Eh
Potential Energy	-1628.86892301	Eh
Kinetic Energy	812.45549212	Eh
Virial Ratio	2.00487158
Dispersion correction	-0.022559975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.02228	17.95117	-1.07110
y	11.88100	-12.11128	-0.23028
z	-3.55497	4.12567	0.57070
μ [Debye]			3.13991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41343089	Eh
Final Single Point Energy	-816.43599086
CPCM Dielectric	-0.02015866	Eh
Nuclear Repulsion	1466.49438193	Eh
Dispersion correction	-0.022559975	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License