Hydroprene_CONF2_water

Title:	Hydroprene_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350656
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_CONF2_water
O	3.757532	-1.420527	1.224656
O	3.387000	-1.720801	-0.960352
C	-4.191037	-0.306829	0.085852
C	-3.571726	1.059261	0.404103
C	-2.455398	1.516071	-0.529011
C	-1.873399	2.864096	-0.121654
C	-0.651474	3.303847	-0.930964
C	-3.335203	-1.485448	0.584556
C	-5.583295	-0.408583	0.700155
C	-0.300218	4.752678	-0.612358
C	0.555063	2.404244	-0.678372
C	-2.022102	-1.625023	-0.102094
C	-0.832955	-1.626812	0.510586
C	0.455223	-1.696121	-0.171936
C	0.437111	-1.827996	-1.661257
C	1.559894	-1.596742	0.601246
C	2.957329	-1.593118	0.168672
C	5.173905	-1.341491	1.009581
C	5.608103	0.030422	0.545860
H	-4.292406	-0.398541	-1.002474
H	-3.204190	1.047515	1.437253
H	-4.364163	1.815266	0.381611
H	-2.841633	1.579745	-1.551992
H	-1.661970	0.769344	-0.551961
H	-2.653965	3.628189	-0.206243
H	-1.595655	2.834759	0.939166
H	-0.907471	3.242925	-1.995699
H	-3.904820	-2.406057	0.411835
H	-3.193173	-1.401507	1.666334
H	-6.049677	-1.371406	0.483920
H	-5.541813	-0.298388	1.786512
H	-6.241451	0.372053	0.315719
H	-0.053147	4.871010	0.445944
H	-1.132212	5.424337	-0.832373
H	0.560995	5.094056	-1.189934
H	1.421808	2.736770	-1.252738
H	0.836306	2.419920	0.378185
H	0.368554	1.364127	-0.952129
H	-2.071252	-1.718600	-1.183332
H	-0.800045	-1.524571	1.591591
H	-0.055134	-0.960174	-2.105540
H	-0.145712	-2.701910	-1.956541
H	1.423040	-1.916947	-2.098441
H	1.415368	-1.489159	1.670103
H	5.496855	-2.117159	0.313718
H	5.609715	-1.568288	1.981170
H	6.697243	0.060673	0.500702
H	5.229118	0.273758	-0.445920
H	5.283568	0.804736	1.241181

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	1.434788
O1	C17	1.336119
O2	C17	1.214749
C3	H20	1.096877
C3	C8	1.539578
C3	C9	1.525157
C3	C4	1.533307
C4	H21	1.096640
C4	H22	1.095448
C4	C5	1.524980
C5	H24	1.089796
C5	H23	1.095318
C5	C6	1.523757
C6	C7	1.530184
C6	H25	1.095571
C6	H26	1.096969
C7	C11	1.526047
C7	C10	1.524468
C7	H27	1.096771
C8	H29	1.094286
C8	H28	1.096274
C8	C12	1.488356
C9	H32	1.091033
C9	H31	1.092719
C9	H30	1.091466
C10	H35	1.091705
C10	H33	1.093183
C10	H34	1.091671
C11	H36	1.091658
C11	H38	1.091591
C11	H37	1.093461
C12	C13	1.337703
C12	H39	1.086392
C13	H40	1.086328
C13	C14	1.459467
C14	C15	1.495258
C14	C16	1.352030
C15	H41	1.092157
C15	H43	1.082173
C15	H42	1.091147
C16	H44	1.083936
C16	C17	1.462860
C18	H45	1.090955
C18	H46	1.088739
C18	C19	1.511857
C19	H48	1.089252
C19	H49	1.090118
C19	H47	1.090495

Solvation input


CPCM Dielectric	-0.02046906Eh
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	-816.41291395	Eh
Nuclear Repulsion	1463.28835374	Eh
Electronic Energy	-2279.70126769	Eh
One Electron Energy	-4012.07905657	Eh
Two Electron Energy	1732.37778888	Eh
Potential Energy	-1628.87047411	Eh
Kinetic Energy	812.45756016	Eh
Virial Ratio	2.00486838
Dispersion correction	-0.021587019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.34243	14.23275	-1.10968
y	17.54779	-17.29515	0.25264
z	-1.67352	2.21608	0.54256
μ [Debye]			3.20467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41291395	Eh
Final Single Point Energy	-816.43450097
CPCM Dielectric	-0.02046906	Eh
Nuclear Repulsion	1463.28835374	Eh
Dispersion correction	-0.021587019	Eh

Report data

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