Hydroprene_CONF104_water

Title:	Hydroprene_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350706
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_CONF104_water
O	3.560382	-0.762737	0.974102
O	3.190084	-1.344978	-1.148595
C	-4.209559	-0.255711	0.231820
C	-3.356159	0.956534	0.628726
C	-2.442007	1.484593	-0.476541
C	-1.308312	2.339097	0.074296
C	-0.411126	2.990704	-0.978273
C	-3.481397	-1.579911	0.537786
C	-5.552732	-0.248636	0.951278
C	0.615950	3.896728	-0.308632
C	0.289178	1.959897	-1.857510
C	-2.178069	-1.717892	-0.168331
C	-0.983421	-1.609076	0.423957
C	0.297461	-1.618131	-0.276284
C	0.283745	-1.955659	-1.732868
C	1.388395	-1.280190	0.447475
C	2.766981	-1.151568	-0.025789
C	4.956918	-0.579827	0.698708
C	5.615033	-0.081294	1.960426
H	-4.402454	-0.211302	-0.846613
H	-2.755229	0.691961	1.507094
H	-4.007365	1.772000	0.957950
H	-3.036947	2.067138	-1.188069
H	-2.029113	0.650995	-1.047895
H	-1.730974	3.123857	0.711949
H	-0.687199	1.718223	0.732997
H	-1.044102	3.613110	-1.622377
H	-4.134061	-2.408596	0.245284
H	-3.332418	-1.652654	1.619326
H	-6.158826	-1.115234	0.680661
H	-5.417688	-0.266117	2.035418
H	-6.126350	0.646582	0.706048
H	0.136658	4.660677	0.306832
H	1.239311	4.408726	-1.044047
H	1.280523	3.321152	0.340921
H	0.944981	2.444464	-2.583625
H	0.907668	1.287029	-1.256243
H	-0.416443	1.347010	-2.419765
H	-2.235927	-1.866849	-1.242561
H	-0.944582	-1.437931	1.496161
H	-0.268274	-2.881186	-1.900789
H	1.273087	-2.068787	-2.156870
H	-0.236585	-1.175033	-2.292508
H	1.244270	-1.053948	1.497755
H	5.084441	0.139218	-0.112951
H	5.395917	-1.528081	0.381101
H	5.204201	0.877403	2.277118
H	5.512282	-0.793047	2.779635
H	6.679551	0.058637	1.774301

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	1.435134
O1	C17	1.334338
O2	C17	1.215367
C3	C8	1.541863
C3	H20	1.096448
C3	C9	1.523740
C3	C4	1.534719
C4	H21	1.096652
C4	H22	1.094277
C4	C5	1.528442
C5	C6	1.522781
C5	H24	1.091702
C5	H23	1.095255
C6	C7	1.528868
C6	H25	1.095944
C6	H26	1.097795
C7	C10	1.524527
C7	C11	1.525138
C7	H27	1.096776
C8	H29	1.094173
C8	H28	1.094644
C8	C12	1.488726
C9	H32	1.091142
C9	H31	1.092658
C9	H30	1.091593
C10	H34	1.091584
C10	H33	1.091849
C10	H35	1.093098
C11	H37	1.093985
C11	H36	1.091845
C11	H38	1.090716
C12	H39	1.086051
C12	C13	1.337845
C13	H40	1.086472
C13	C14	1.459821
C14	C15	1.495243
C14	C16	1.352098
C15	H43	1.092391
C15	H41	1.090652
C15	H42	1.082300
C16	C17	1.463223
C16	H44	1.083995
C18	H45	1.091823
C18	C19	1.507840
C18	H46	1.092145
C19	H47	1.090035
C19	H49	1.089689
C19	H48	1.090070

Solvation input


CPCM Dielectric	-0.02091429Eh
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	-816.41348836	Eh
Nuclear Repulsion	1490.86869496	Eh
Electronic Energy	-2307.28218332	Eh
One Electron Energy	-4067.24050691	Eh
Two Electron Energy	1759.95832359	Eh
Potential Energy	-1628.86691705	Eh
Kinetic Energy	812.45342869	Eh
Virial Ratio	2.00487420
Dispersion correction	-0.022979644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.22279	12.10911	-1.11368
y	13.51587	-13.26544	0.25044
z	0.40682	0.23169	0.63852
μ [Debye]			3.32452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41348836	Eh
Final Single Point Energy	-816.436468
CPCM Dielectric	-0.02091429	Eh
Nuclear Repulsion	1490.86869496	Eh
Dispersion correction	-0.022979644	Eh

Report data

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