Hydroprene_CONF1201_water

Title:	Hydroprene_CONF1201_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350692
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_CONF1201_water
O	4.253322	-3.188649	0.858084
O	4.401530	-1.374113	-0.432757
C	-3.345327	-0.421772	0.021429
C	-3.975166	0.948710	-0.228051
C	-3.019756	2.053080	-0.661827
C	-3.757527	3.338986	-1.015341
C	-2.873656	4.468688	-1.545586
C	-2.262913	-0.394118	1.125457
C	-4.430379	-1.430766	0.382297
C	-3.735381	5.644470	-1.992338
C	-1.843112	4.926490	-0.519832
C	-0.878225	-0.215638	0.599596
C	0.106946	-1.097089	0.804404
C	1.470797	-0.980805	0.295515
C	1.792486	0.202910	-0.558490
C	2.330141	-1.962302	0.648266
C	3.740404	-2.100153	0.282191
C	5.627952	-3.510569	0.602774
C	5.946120	-4.778734	1.353846
H	-2.876981	-0.755901	-0.911785
H	-4.495902	1.264390	0.683990
H	-4.750485	0.834965	-0.993495
H	-2.439663	1.717356	-1.528909
H	-2.296756	2.251399	0.133962
H	-4.519545	3.108867	-1.767986
H	-4.302819	3.698714	-0.134303
H	-2.335907	4.090303	-2.423309
H	-2.299296	-1.321824	1.702192
H	-2.495941	0.412936	1.829810
H	-4.021872	-2.437561	0.482553
H	-4.908137	-1.172329	1.330256
H	-5.209369	-1.464079	-0.381459
H	-4.297314	6.059442	-1.151710
H	-4.457722	5.344977	-2.754221
H	-3.129448	6.449974	-2.411452
H	-1.241867	5.750922	-0.907772
H	-2.332294	5.277297	0.392659
H	-1.153578	4.129610	-0.238621
H	-0.689550	0.675352	0.009566
H	-0.103829	-1.981813	1.399005
H	1.625205	1.125173	0.000798
H	1.124365	0.236670	-1.420710
H	2.812802	0.206952	-0.919989
H	1.949828	-2.755819	1.280958
H	6.268410	-2.691053	0.935355
H	5.783249	-3.645296	-0.469786
H	5.326388	-5.610965	1.019821
H	6.987018	-5.047665	1.176291
H	5.813488	-4.654860	2.428665

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	1.434721
O1	C17	1.334002
O2	C17	1.214649
C3	C8	1.546371
C3	C9	1.525002
C3	H20	1.096302
C3	C4	1.528777
C4	C5	1.523353
C4	H22	1.095428
C4	H21	1.096649
C5	C6	1.524084
C5	H24	1.093316
C5	H23	1.095924
C6	C7	1.529253
C6	H26	1.096802
C6	H25	1.095491
C7	C10	1.524671
C7	H27	1.096698
C7	C11	1.524393
C8	C12	1.491893
C8	H29	1.096244
C8	H28	1.092971
C9	H30	1.091130
C9	H31	1.092551
C9	H32	1.091448
C10	H35	1.091626
C10	H34	1.091759
C10	H33	1.092989
C11	H38	1.090667
C11	H36	1.091641
C11	H37	1.093163
C12	C13	1.337709
C12	H39	1.085171
C13	C14	1.460335
C13	H40	1.086606
C14	C15	1.494654
C14	C16	1.351385
C15	H42	1.091306
C15	H43	1.082471
C15	H41	1.091492
C16	C17	1.463508
C16	H44	1.083793
C18	H45	1.091972
C18	H46	1.092087
C18	C19	1.507840
C19	H47	1.090068
C19	H49	1.090033
C19	H48	1.089641

Solvation input


CPCM Dielectric	-0.02086402Eh
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	-816.41344069	Eh
Nuclear Repulsion	1376.09998789	Eh
Electronic Energy	-2192.51342858	Eh
One Electron Energy	-3837.33220465	Eh
Two Electron Energy	1644.81877607	Eh
Potential Energy	-1628.86747317	Eh
Kinetic Energy	812.45403249	Eh
Virial Ratio	2.00487339
Dispersion correction	-0.018729325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.12442	23.99991	-1.12451
y	17.57337	-17.82942	-0.25604
z	-3.19972	3.64999	0.45027
μ [Debye]			3.14694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41344069	Eh
Final Single Point Energy	-816.43217001
CPCM Dielectric	-0.02086402	Eh
Nuclear Repulsion	1376.09998789	Eh
Dispersion correction	-0.018729325	Eh

Report data

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