Hydroprene_CONF129_water

Title:	Hydroprene_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350685
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_CONF129_water
O	3.838930	-0.877198	0.965678
O	3.386793	-2.448858	-0.559443
C	-4.072857	-0.468328	-0.284145
C	-3.244629	0.588935	-1.020494
C	-2.650567	1.689169	-0.147841
C	-1.730584	2.609639	-0.940522
C	-1.079367	3.728535	-0.126239
C	-3.262115	-1.209125	0.794366
C	-5.342728	0.111906	0.326465
C	-0.126717	3.184364	0.933832
C	-0.346980	4.697610	-1.047158
C	-1.990462	-1.775179	0.264917
C	-0.774046	-1.401624	0.677506
C	0.489302	-1.895166	0.137804
C	0.418664	-2.941090	-0.927829
C	1.617742	-1.346350	0.640103
C	2.999724	-1.640915	0.260359
C	5.247895	-0.993902	0.718127
C	5.684130	-0.198728	-0.491526
H	-4.372124	-1.211557	-1.031769
H	-3.870583	1.042878	-1.795795
H	-2.429204	0.089779	-1.554519
H	-2.095052	1.242696	0.680636
H	-3.448922	2.283688	0.307622
H	-0.939686	2.011930	-1.410174
H	-2.300748	3.054868	-1.763368
H	-1.876112	4.283653	0.383652
H	-3.883071	-2.023156	1.183214
H	-3.055855	-0.544177	1.637037
H	-5.966090	-0.672196	0.760217
H	-5.119872	0.826661	1.120936
H	-5.941432	0.629507	-0.425314
H	0.353123	3.994870	1.485701
H	0.664715	2.585292	0.475001
H	-0.633811	2.553508	1.665035
H	-1.019753	5.130628	-1.789952
H	0.100195	5.521315	-0.487500
H	0.457854	4.192418	-1.587233
H	-2.093233	-2.512504	-0.526447
H	-0.698737	-0.654863	1.463394
H	-0.125925	-2.557066	-1.792448
H	-0.139930	-3.806426	-0.567635
H	1.389971	-3.280212	-1.263808
H	1.508512	-0.589494	1.408522
H	5.533081	-2.042980	0.627899
H	5.716943	-0.601478	1.618837
H	6.768912	-0.261443	-0.583133
H	5.252078	-0.578023	-1.416685
H	5.420173	0.854069	-0.390817

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	1.336041
O1	C18	1.435299
O2	C17	1.214360
C3	C9	1.523840
C3	C4	1.531658
C3	H20	1.095852
C3	C8	1.539243
C4	H22	1.095106
C4	C5	1.524778
C4	H21	1.094977
C5	H23	1.092845
C5	H24	1.094655
C5	C6	1.523803
C6	H25	1.096973
C6	H26	1.095624
C6	C7	1.529401
C7	H27	1.096790
C7	C10	1.525587
C7	C11	1.524332
C8	H29	1.093066
C8	H28	1.095187
C8	C12	1.489240
C9	H32	1.091572
C9	H30	1.091575
C9	H31	1.091661
C10	H33	1.091662
C10	H35	1.090771
C10	H34	1.093516
C11	H37	1.091638
C11	H38	1.093004
C11	H36	1.091728
C12	H39	1.086493
C12	C13	1.337700
C13	H40	1.086712
C13	C14	1.459764
C14	C15	1.494831
C14	C16	1.351621
C15	H41	1.091612
C15	H42	1.091134
C15	H43	1.082277
C16	H44	1.084080
C16	C17	1.463164
C18	H46	1.088706
C18	H45	1.090888
C18	C19	1.511907
C19	H48	1.089244
C19	H47	1.090448
C19	H49	1.090045

Solvation input


CPCM Dielectric	-0.02026471Eh
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	-816.41447746	Eh
Nuclear Repulsion	1452.53421654	Eh
Electronic Energy	-2268.94869399	Eh
One Electron Energy	-3990.49572558	Eh
Two Electron Energy	1721.54703158	Eh
Potential Energy	-1628.87442539	Eh
Kinetic Energy	812.45994793	Eh
Virial Ratio	2.00486735
Dispersion correction	-0.020926919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.75682	14.67991	-1.07691
y	17.86680	-17.26929	0.59751
z	-3.35409	3.75849	0.40440
μ [Debye]			3.29483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41447746	Eh
Final Single Point Energy	-816.43540438
CPCM Dielectric	-0.02026471	Eh
Nuclear Repulsion	1452.53421654	Eh
Dispersion correction	-0.020926919	Eh

Report data

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