Hydroprene_CONF34_water

Title:	Hydroprene_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350601
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_CONF34_water
O	3.449743	-0.461156	1.170052
O	3.206450	-1.005467	-0.986241
C	-4.212356	-0.308552	0.161489
C	-3.373429	0.894162	0.616025
C	-2.442019	1.465892	-0.453119
C	-1.305501	2.279437	0.150262
C	-0.404605	2.994636	-0.856918
C	-3.483377	-1.638779	0.440596
C	-5.571195	-0.330517	0.850183
C	0.641720	3.829704	-0.128300
C	0.273835	2.026091	-1.819937
C	-2.154759	-1.732824	-0.225300
C	-0.987040	-1.607417	0.415322
C	0.318179	-1.532217	-0.233499
C	0.381980	-1.827387	-1.697784
C	1.354223	-1.142036	0.542634
C	2.732662	-0.887520	0.126354
C	4.838962	-0.158003	0.979433
C	5.704140	-1.395140	1.043031
H	-4.381196	-0.230525	-0.919093
H	-2.787359	0.602082	1.495775
H	-4.035319	1.693915	0.962154
H	-3.023189	2.088256	-1.142246
H	-2.031091	0.656933	-1.060374
H	-1.725131	3.024612	0.835903
H	-0.688653	1.615774	0.770486
H	-1.032102	3.674771	-1.445767
H	-4.118529	-2.461773	0.098179
H	-3.366545	-1.748864	1.522998
H	-5.461093	-0.376070	1.936403
H	-6.145924	0.567042	0.615944
H	-6.164817	-1.193518	0.542658
H	0.180508	4.552828	0.547481
H	1.269291	4.385697	-0.827435
H	1.300573	3.194381	0.469506
H	0.918740	2.558849	-2.521726
H	0.900510	1.310157	-1.279852
H	-0.444150	1.456478	-2.411398
H	-2.169625	-1.849917	-1.304946
H	-0.997478	-1.468043	1.492831
H	1.393472	-1.921330	-2.072438
H	-0.112892	-1.032921	-2.261636
H	-0.152927	-2.750926	-1.921676
H	1.152268	-0.957149	1.591335
H	5.085770	0.520806	1.794775
H	4.986632	0.383199	0.043718
H	5.501282	-2.086505	0.225607
H	6.751790	-1.099728	0.974852
H	5.570169	-1.924685	1.986540

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	1.336150
O1	C18	1.434631
O2	C17	1.215012
C3	C8	1.542341
C3	H20	1.096473
C3	C9	1.523557
C3	C4	1.535227
C4	H21	1.096699
C4	H22	1.094307
C4	C5	1.528878
C5	C6	1.522366
C5	H24	1.091804
C5	H23	1.095441
C6	C7	1.528900
C6	H25	1.096120
C6	H26	1.098011
C7	C10	1.524145
C7	C11	1.525046
C7	H27	1.096850
C8	H29	1.094241
C8	H28	1.094526
C8	C12	1.489123
C9	H31	1.091235
C9	H30	1.092736
C9	H32	1.091664
C10	H34	1.091679
C10	H33	1.091927
C10	H35	1.093204
C11	H37	1.094063
C11	H36	1.091898
C11	H38	1.090774
C12	H39	1.086079
C12	C13	1.337793
C13	H40	1.086536
C13	C14	1.459527
C14	C15	1.495101
C14	C16	1.352040
C15	H41	1.082731
C15	H43	1.090494
C15	H42	1.092705
C16	C17	1.462245
C16	H44	1.083856
C18	H46	1.090994
C18	H45	1.089256
C18	C19	1.510988
C19	H47	1.089642
C19	H49	1.090218
C19	H48	1.090636

Solvation input


CPCM Dielectric	-0.02035567Eh
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	-816.41209332	Eh
Nuclear Repulsion	1502.50115366	Eh
Electronic Energy	-2318.91324698	Eh
One Electron Energy	-4090.58827309	Eh
Two Electron Energy	1771.67502611	Eh
Potential Energy	-1628.86608630	Eh
Kinetic Energy	812.45399298	Eh
Virial Ratio	2.00487178
Dispersion correction	-0.023721751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.89566	11.76838	-1.12728
y	10.57928	-10.44570	0.13358
z	-1.24355	1.81230	0.56875
μ [Debye]			3.22726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41209332	Eh
Final Single Point Energy	-816.43581507
CPCM Dielectric	-0.02035567	Eh
Nuclear Repulsion	1502.50115366	Eh
Dispersion correction	-0.023721751	Eh

Report data

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