Hydroprene_CONF653_water

Title:	Hydroprene_CONF653_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350534
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_CONF653_water
O	4.052709	-1.644646	1.155714
O	3.684440	-1.386340	-1.030205
C	-3.990823	-0.113512	0.312905
C	-3.532440	1.165374	1.024016
C	-2.392058	1.950067	0.377108
C	-2.791411	2.621070	-0.933343
C	-1.686234	3.428445	-1.623390
C	-3.040709	-1.299126	0.545659
C	-5.388444	-0.495871	0.789576
C	-1.162109	4.564593	-0.750941
C	-0.542417	2.541137	-2.103059
C	-1.727702	-1.219890	-0.153728
C	-0.539370	-1.384677	0.438625
C	0.750120	-1.360834	-0.245060
C	0.737082	-1.206653	-1.732090
C	1.851844	-1.485555	0.528749
C	3.250401	-1.494066	0.099605
C	5.469175	-1.674530	0.924617
C	6.152160	-1.860579	2.255427
H	-4.045472	0.069771	-0.766179
H	-3.255119	0.902261	2.050698
H	-4.392259	1.838481	1.114617
H	-1.526462	1.302578	0.224277
H	-2.069481	2.715025	1.088979
H	-3.153851	1.866334	-1.638842
H	-3.642789	3.283315	-0.740037
H	-2.141993	3.881257	-2.511034
H	-3.543093	-2.201431	0.175961
H	-2.892480	-1.446431	1.620040
H	-6.105322	0.302499	0.591893
H	-5.749730	-1.396658	0.290362
H	-5.398721	-0.687909	1.865415
H	-0.613520	4.191183	0.115890
H	-1.974379	5.194004	-0.381130
H	-0.479421	5.205762	-1.311713
H	-0.907161	1.728245	-2.734869
H	0.180393	3.112454	-2.688758
H	0.000849	2.093380	-1.268288
H	-1.778551	-1.043849	-1.224770
H	-0.509310	-1.543823	1.512890
H	0.132499	-1.994300	-2.184326
H	1.722964	-1.238022	-2.177182
H	0.270204	-0.258844	-2.006625
H	1.704677	-1.594270	1.597179
H	5.785901	-0.741242	0.454419
H	5.716045	-2.493727	0.246068
H	7.230449	-1.885983	2.099946
H	5.934342	-1.041141	2.940331
H	5.863244	-2.798569	2.729776

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	1.435505
O1	C17	1.334818
O2	C17	1.215099
C3	C4	1.533409
C3	C8	1.537066
C3	H20	1.095902
C3	C9	1.525371
C4	C5	1.527974
C4	H22	1.095705
C4	H21	1.095542
C5	H24	1.093607
C5	H23	1.091721
C5	C6	1.525454
C6	H26	1.095801
C6	H25	1.094860
C6	C7	1.532787
C7	H27	1.095749
C7	C10	1.525355
C7	C11	1.525030
C8	H29	1.094516
C8	H28	1.096914
C8	C12	1.489768
C9	H30	1.091049
C9	H32	1.092892
C9	H31	1.091402
C10	H34	1.092108
C10	H35	1.091616
C10	H33	1.091687
C11	H36	1.092252
C11	H37	1.091742
C11	H38	1.092001
C12	H39	1.086603
C12	C13	1.337972
C13	C14	1.459719
C13	H40	1.086405
C14	C15	1.495059
C14	C16	1.352084
C15	H43	1.091644
C15	H42	1.082153
C15	H41	1.091066
C16	C17	1.462942
C16	H44	1.083983
C18	H46	1.091997
C18	C19	1.507361
C18	H45	1.091984
C19	H49	1.090094
C19	H47	1.089737
C19	H48	1.089962

Solvation input


CPCM Dielectric	-0.02077530Eh
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	-816.41197125	Eh
Nuclear Repulsion	1443.97507449	Eh
Electronic Energy	-2260.38704573	Eh
One Electron Energy	-3973.29969615	Eh
Two Electron Energy	1712.91265042	Eh
Potential Energy	-1628.86608784	Eh
Kinetic Energy	812.45411659	Eh
Virial Ratio	2.00487148
Dispersion correction	-0.021422356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.40449	17.29237	-1.11211
y	14.42520	-14.39083	0.03438
z	-0.65980	1.30742	0.64762
μ [Debye]			3.27230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41197125	Eh
Final Single Point Energy	-816.4333936
CPCM Dielectric	-0.0207753	Eh
Nuclear Repulsion	1443.97507449	Eh
Dispersion correction	-0.021422356	Eh

Report data

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